mirror of https://github.com/abinit/abinit.git
34897 lines
2.0 MiB
34897 lines
2.0 MiB
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.Version 10.1.4.3 of ABINIT, released Jun 2024.
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.(MPI version, prepared for a x86_64_darwin23.4.0_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Tue 23 Jul 2024.
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- ( at 13h21 )
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- input file -> /Users/antonius/Software/Abinit/abinit-gitlab/build1/Test_suite/tutorespfn_teph_tdep_legacy_4/teph_tdep_legacy_4.abi
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- output file -> teph_tdep_legacy_4.abo
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- root for input files -> teph_tdep_legacy_4i
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- root for output files -> teph_tdep_legacy_4o
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DATASET 11 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 11.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
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lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 8
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mpw = 821 nfft = 19683 nkpt = 8
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================================================================================
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P This job should need less than 7.626 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
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================================================================================
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DATASET 12 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 12.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
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lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 85
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mpw = 821 nfft = 19683 nkpt = 85
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================================================================================
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P This job should need less than 17.664 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 12.780 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
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================================================================================
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DATASET 13 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 13.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
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lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 8
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mpw = 821 nfft = 19683 nkpt = 8
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================================================================================
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P This job should need less than 5.224 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
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================================================================================
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DATASET 14 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 14 (RF).
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intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
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mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 8
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- mkqmem = 8 mk1mem = 8 mpw = 821
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nfft = 19683 nkpt = 8
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================================================================================
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P This job should need less than 8.620 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
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================================================================================
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DATASET 15 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 15.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
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lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 85
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mpw = 821 nfft = 19683 nkpt = 85
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================================================================================
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P This job should need less than 17.664 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 12.780 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
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================================================================================
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DATASET 16 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 16 (RF).
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intxc = 0 iscf = -2 lmnmax = 4 lnmax = 4
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mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 85
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- mkqmem = 85 mk1mem = 85 mpw = 821
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nfft = 19683 nkpt = 85
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================================================================================
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P This job should need less than 44.879 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 12.780 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
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================================================================================
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DATASET 21 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 21.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
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lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 8
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mpw = 821 nfft = 19683 nkpt = 8
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================================================================================
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P This job should need less than 7.626 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
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================================================================================
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DATASET 22 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 22.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
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lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 85
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mpw = 821 nfft = 19683 nkpt = 85
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================================================================================
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P This job should need less than 17.664 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 12.780 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
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================================================================================
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DATASET 23 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 23.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
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lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 8
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mpw = 821 nfft = 19683 nkpt = 8
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================================================================================
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P This job should need less than 5.224 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
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================================================================================
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DATASET 24 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 24 (RF).
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intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
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mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 8
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- mkqmem = 8 mk1mem = 8 mpw = 821
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nfft = 19683 nkpt = 8
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================================================================================
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P This job should need less than 9.671 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
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================================================================================
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DATASET 25 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 25.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
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lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 85
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mpw = 821 nfft = 19683 nkpt = 85
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================================================================================
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P This job should need less than 17.664 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 12.780 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
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================================================================================
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DATASET 26 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 26 (RF).
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intxc = 0 iscf = -2 lmnmax = 4 lnmax = 4
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mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 85
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- mkqmem = 85 mk1mem = 85 mpw = 821
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nfft = 19683 nkpt = 85
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================================================================================
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P This job should need less than 45.780 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 12.780 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
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================================================================================
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DATASET 31 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 31.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
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lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 8
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mpw = 821 nfft = 19683 nkpt = 8
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================================================================================
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P This job should need less than 7.626 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
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================================================================================
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DATASET 32 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 32.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
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lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 85
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mpw = 821 nfft = 19683 nkpt = 85
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================================================================================
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P This job should need less than 17.664 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 12.780 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
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================================================================================
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DATASET 33 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 33.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
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lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 8
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mpw = 821 nfft = 19683 nkpt = 8
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================================================================================
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P This job should need less than 5.224 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
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================================================================================
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DATASET 34 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 34 (RF).
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intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
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mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 8
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- mkqmem = 8 mk1mem = 8 mpw = 821
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nfft = 19683 nkpt = 8
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================================================================================
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P This job should need less than 9.671 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
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================================================================================
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DATASET 35 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 35.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
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lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 85
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mpw = 804 nfft = 19683 nkpt = 85
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================================================================================
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P This job should need less than 17.380 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 12.515 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
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================================================================================
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DATASET 36 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 36 (RF).
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intxc = 0 iscf = -2 lmnmax = 4 lnmax = 4
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mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 85
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- mkqmem = 85 mk1mem = 85 mpw = 821
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nfft = 19683 nkpt = 85
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================================================================================
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P This job should need less than 45.780 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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|
_ WF disk file : 12.780 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
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================================================================================
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DATASET 41 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 41.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
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|
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
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|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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|
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
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|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 8
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|
mpw = 821 nfft = 19683 nkpt = 8
|
|
================================================================================
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|
P This job should need less than 7.626 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
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|
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|
DATASET 42 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 42.
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|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
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|
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
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|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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|
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 85
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|
mpw = 821 nfft = 19683 nkpt = 85
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|
================================================================================
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|
P This job should need less than 17.664 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 12.780 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
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DATASET 43 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 43.
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|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
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|
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
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|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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|
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
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|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 8
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|
mpw = 821 nfft = 19683 nkpt = 8
|
|
================================================================================
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|
P This job should need less than 5.224 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
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|
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DATASET 44 : space group P1 (# 1); Bravais aP (primitive triclinic)
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|
================================================================================
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|
Values of the parameters that define the memory need for DATASET 44 (RF).
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|
intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
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mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
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xclevel = 1
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|
- mband = 12 mffmem = 1 mkmem = 8
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|
- mkqmem = 8 mk1mem = 8 mpw = 821
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nfft = 19683 nkpt = 8
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|
================================================================================
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|
P This job should need less than 9.671 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 45 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 45.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
|
|
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 85
|
|
mpw = 824 nfft = 19683 nkpt = 85
|
|
================================================================================
|
|
P This job should need less than 17.714 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 12.827 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 46 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 46 (RF).
|
|
intxc = 0 iscf = -2 lmnmax = 4 lnmax = 4
|
|
mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
|
|
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
|
|
nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
|
|
xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 85
|
|
- mkqmem = 85 mk1mem = 85 mpw = 824
|
|
nfft = 19683 nkpt = 85
|
|
================================================================================
|
|
P This job should need less than 45.928 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 12.827 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 51 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 51.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
|
|
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 8
|
|
mpw = 821 nfft = 19683 nkpt = 8
|
|
================================================================================
|
|
P This job should need less than 7.626 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 52 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 52.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
|
|
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 85
|
|
mpw = 821 nfft = 19683 nkpt = 85
|
|
================================================================================
|
|
P This job should need less than 17.664 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 12.780 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 53 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 53.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
|
|
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 8
|
|
mpw = 821 nfft = 19683 nkpt = 8
|
|
================================================================================
|
|
P This job should need less than 5.224 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 54 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 54 (RF).
|
|
intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
|
|
mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
|
|
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
|
|
nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
|
|
xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 8
|
|
- mkqmem = 8 mk1mem = 8 mpw = 821
|
|
nfft = 19683 nkpt = 8
|
|
================================================================================
|
|
P This job should need less than 9.671 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 55 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 55.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
|
|
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 85
|
|
mpw = 824 nfft = 19683 nkpt = 85
|
|
================================================================================
|
|
P This job should need less than 17.714 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 12.827 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 56 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 56 (RF).
|
|
intxc = 0 iscf = -2 lmnmax = 4 lnmax = 4
|
|
mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
|
|
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
|
|
nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
|
|
xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 85
|
|
- mkqmem = 85 mk1mem = 85 mpw = 824
|
|
nfft = 19683 nkpt = 85
|
|
================================================================================
|
|
P This job should need less than 45.928 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 12.827 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 61 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 61.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
|
|
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 8
|
|
mpw = 821 nfft = 19683 nkpt = 8
|
|
================================================================================
|
|
P This job should need less than 7.626 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 62 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 62.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
|
|
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 85
|
|
mpw = 821 nfft = 19683 nkpt = 85
|
|
================================================================================
|
|
P This job should need less than 17.664 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 12.780 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 63 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 63.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
|
|
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 8
|
|
mpw = 821 nfft = 19683 nkpt = 8
|
|
================================================================================
|
|
P This job should need less than 5.224 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 64 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 64 (RF).
|
|
intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
|
|
mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
|
|
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
|
|
nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
|
|
xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 8
|
|
- mkqmem = 8 mk1mem = 8 mpw = 821
|
|
nfft = 19683 nkpt = 8
|
|
================================================================================
|
|
P This job should need less than 9.671 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 65 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 65.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
|
|
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 85
|
|
mpw = 804 nfft = 19683 nkpt = 85
|
|
================================================================================
|
|
P This job should need less than 17.380 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 12.515 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 66 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 66 (RF).
|
|
intxc = 0 iscf = -2 lmnmax = 4 lnmax = 4
|
|
mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
|
|
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
|
|
nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
|
|
xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 85
|
|
- mkqmem = 85 mk1mem = 85 mpw = 821
|
|
nfft = 19683 nkpt = 85
|
|
================================================================================
|
|
P This job should need less than 45.780 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 12.780 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 71 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 71.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
|
|
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 8
|
|
mpw = 821 nfft = 19683 nkpt = 8
|
|
================================================================================
|
|
P This job should need less than 7.626 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 72 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 72.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
|
|
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 85
|
|
mpw = 821 nfft = 19683 nkpt = 85
|
|
================================================================================
|
|
P This job should need less than 17.664 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 12.780 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 73 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 73.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
|
|
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 8
|
|
mpw = 821 nfft = 19683 nkpt = 8
|
|
================================================================================
|
|
P This job should need less than 5.224 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 74 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 74 (RF).
|
|
intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
|
|
mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
|
|
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
|
|
nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
|
|
xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 8
|
|
- mkqmem = 8 mk1mem = 8 mpw = 821
|
|
nfft = 19683 nkpt = 8
|
|
================================================================================
|
|
P This job should need less than 9.671 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 75 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 75.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
|
|
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 85
|
|
mpw = 824 nfft = 19683 nkpt = 85
|
|
================================================================================
|
|
P This job should need less than 17.714 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 12.827 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 76 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 76 (RF).
|
|
intxc = 0 iscf = -2 lmnmax = 4 lnmax = 4
|
|
mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
|
|
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
|
|
nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
|
|
xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 85
|
|
- mkqmem = 85 mk1mem = 85 mpw = 824
|
|
nfft = 19683 nkpt = 85
|
|
================================================================================
|
|
P This job should need less than 45.928 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 12.827 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 81 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 81.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
|
|
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 8
|
|
mpw = 821 nfft = 19683 nkpt = 8
|
|
================================================================================
|
|
P This job should need less than 7.626 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 82 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 82.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
|
|
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 85
|
|
mpw = 821 nfft = 19683 nkpt = 85
|
|
================================================================================
|
|
P This job should need less than 17.664 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 12.780 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 83 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 83.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
|
|
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 8
|
|
mpw = 821 nfft = 19683 nkpt = 8
|
|
================================================================================
|
|
P This job should need less than 5.224 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 84 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 84 (RF).
|
|
intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
|
|
mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
|
|
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
|
|
nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
|
|
xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 8
|
|
- mkqmem = 8 mk1mem = 8 mpw = 821
|
|
nfft = 19683 nkpt = 8
|
|
================================================================================
|
|
P This job should need less than 9.671 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 85 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 85.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
|
|
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 85
|
|
mpw = 824 nfft = 19683 nkpt = 85
|
|
================================================================================
|
|
P This job should need less than 17.714 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 12.827 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 86 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 86 (RF).
|
|
intxc = 0 iscf = -2 lmnmax = 4 lnmax = 4
|
|
mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
|
|
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
|
|
nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
|
|
xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 85
|
|
- mkqmem = 85 mk1mem = 85 mpw = 824
|
|
nfft = 19683 nkpt = 85
|
|
================================================================================
|
|
P This job should need less than 45.928 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 12.827 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
------------- Echo of variables that govern the present computation ------------
|
|
--------------------------------------------------------------------------------
|
|
-
|
|
- outvars: echo of selected default values
|
|
- iomode0 = 3 , fftalg0 =112 , wfoptalg0 = 0
|
|
-
|
|
- outvars: echo of global parameters not present in the input file
|
|
- max_nthreads = 0
|
|
-
|
|
-outvars: echo values of preprocessed input variables --------
|
|
acell 6.6750000000E+00 6.6750000000E+00 6.6750000000E+00 Bohr
|
|
amu 1.20110000E+01
|
|
diemac 6.00000000E+00
|
|
ecut 3.70000000E+01 Hartree
|
|
elph2_imagden 3.67493254E-03 Hartree
|
|
enunit 2
|
|
- fftalg 112
|
|
getden11 0
|
|
getden12 -1
|
|
getden13 -2
|
|
getden14 0
|
|
getden15 -4
|
|
getden16 -5
|
|
getden21 0
|
|
getden22 -1
|
|
getden23 -2
|
|
getden24 0
|
|
getden25 -4
|
|
getden26 -5
|
|
getden31 0
|
|
getden32 -1
|
|
getden33 -2
|
|
getden34 0
|
|
getden35 -4
|
|
getden36 -5
|
|
getden41 0
|
|
getden42 -1
|
|
getden43 -2
|
|
getden44 0
|
|
getden45 -4
|
|
getden46 -5
|
|
getden51 0
|
|
getden52 -1
|
|
getden53 -2
|
|
getden54 0
|
|
getden55 -4
|
|
getden56 -5
|
|
getden61 0
|
|
getden62 -1
|
|
getden63 -2
|
|
getden64 0
|
|
getden65 -4
|
|
getden66 -5
|
|
getden71 0
|
|
getden72 -1
|
|
getden73 -2
|
|
getden74 0
|
|
getden75 -4
|
|
getden76 -5
|
|
getden81 0
|
|
getden82 -1
|
|
getden83 -2
|
|
getden84 0
|
|
getden85 -4
|
|
getden86 -5
|
|
getwfk11 0
|
|
getwfk12 -1
|
|
getwfk13 -2
|
|
getwfk14 -3
|
|
getwfk15 -3
|
|
getwfk16 -4
|
|
getwfk21 0
|
|
getwfk22 -1
|
|
getwfk23 -2
|
|
getwfk24 -3
|
|
getwfk25 -3
|
|
getwfk26 -4
|
|
getwfk31 0
|
|
getwfk32 -1
|
|
getwfk33 -2
|
|
getwfk34 -3
|
|
getwfk35 -3
|
|
getwfk36 -4
|
|
getwfk41 0
|
|
getwfk42 -1
|
|
getwfk43 -2
|
|
getwfk44 -3
|
|
getwfk45 -3
|
|
getwfk46 -4
|
|
getwfk51 0
|
|
getwfk52 -1
|
|
getwfk53 -2
|
|
getwfk54 -3
|
|
getwfk55 -3
|
|
getwfk56 -4
|
|
getwfk61 0
|
|
getwfk62 -1
|
|
getwfk63 -2
|
|
getwfk64 -3
|
|
getwfk65 -3
|
|
getwfk66 -4
|
|
getwfk71 0
|
|
getwfk72 -1
|
|
getwfk73 -2
|
|
getwfk74 -3
|
|
getwfk75 -3
|
|
getwfk76 -4
|
|
getwfk81 0
|
|
getwfk82 -1
|
|
getwfk83 -2
|
|
getwfk84 -3
|
|
getwfk85 -3
|
|
getwfk86 -4
|
|
getwfq11 0
|
|
getwfq12 0
|
|
getwfq13 0
|
|
getwfq14 -1
|
|
getwfq15 0
|
|
getwfq16 -1
|
|
getwfq21 0
|
|
getwfq22 0
|
|
getwfq23 0
|
|
getwfq24 -1
|
|
getwfq25 0
|
|
getwfq26 -1
|
|
getwfq31 0
|
|
getwfq32 0
|
|
getwfq33 0
|
|
getwfq34 -1
|
|
getwfq35 0
|
|
getwfq36 -1
|
|
getwfq41 0
|
|
getwfq42 0
|
|
getwfq43 0
|
|
getwfq44 -1
|
|
getwfq45 0
|
|
getwfq46 -1
|
|
getwfq51 0
|
|
getwfq52 0
|
|
getwfq53 0
|
|
getwfq54 -1
|
|
getwfq55 0
|
|
getwfq56 -1
|
|
getwfq61 0
|
|
getwfq62 0
|
|
getwfq63 0
|
|
getwfq64 -1
|
|
getwfq65 0
|
|
getwfq66 -1
|
|
getwfq71 0
|
|
getwfq72 0
|
|
getwfq73 0
|
|
getwfq74 -1
|
|
getwfq75 0
|
|
getwfq76 -1
|
|
getwfq81 0
|
|
getwfq82 0
|
|
getwfq83 0
|
|
getwfq84 -1
|
|
getwfq85 0
|
|
getwfq86 -1
|
|
get1den11 0
|
|
get1den12 0
|
|
get1den13 0
|
|
get1den14 0
|
|
get1den15 -1
|
|
get1den16 -2
|
|
get1den21 0
|
|
get1den22 0
|
|
get1den23 0
|
|
get1den24 0
|
|
get1den25 -1
|
|
get1den26 -2
|
|
get1den31 0
|
|
get1den32 0
|
|
get1den33 0
|
|
get1den34 0
|
|
get1den35 -1
|
|
get1den36 -2
|
|
get1den41 0
|
|
get1den42 0
|
|
get1den43 0
|
|
get1den44 0
|
|
get1den45 -1
|
|
get1den46 -2
|
|
get1den51 0
|
|
get1den52 0
|
|
get1den53 0
|
|
get1den54 0
|
|
get1den55 -1
|
|
get1den56 -2
|
|
get1den61 0
|
|
get1den62 0
|
|
get1den63 0
|
|
get1den64 0
|
|
get1den65 -1
|
|
get1den66 -2
|
|
get1den71 0
|
|
get1den72 0
|
|
get1den73 0
|
|
get1den74 0
|
|
get1den75 -1
|
|
get1den76 -2
|
|
get1den81 0
|
|
get1den82 0
|
|
get1den83 0
|
|
get1den84 0
|
|
get1den85 -1
|
|
get1den86 -2
|
|
ieig2rf11 0
|
|
ieig2rf12 0
|
|
ieig2rf13 0
|
|
ieig2rf14 5
|
|
ieig2rf15 0
|
|
ieig2rf16 5
|
|
ieig2rf21 0
|
|
ieig2rf22 0
|
|
ieig2rf23 0
|
|
ieig2rf24 5
|
|
ieig2rf25 0
|
|
ieig2rf26 5
|
|
ieig2rf31 0
|
|
ieig2rf32 0
|
|
ieig2rf33 0
|
|
ieig2rf34 5
|
|
ieig2rf35 0
|
|
ieig2rf36 5
|
|
ieig2rf41 0
|
|
ieig2rf42 0
|
|
ieig2rf43 0
|
|
ieig2rf44 5
|
|
ieig2rf45 0
|
|
ieig2rf46 5
|
|
ieig2rf51 0
|
|
ieig2rf52 0
|
|
ieig2rf53 0
|
|
ieig2rf54 5
|
|
ieig2rf55 0
|
|
ieig2rf56 5
|
|
ieig2rf61 0
|
|
ieig2rf62 0
|
|
ieig2rf63 0
|
|
ieig2rf64 5
|
|
ieig2rf65 0
|
|
ieig2rf66 5
|
|
ieig2rf71 0
|
|
ieig2rf72 0
|
|
ieig2rf73 0
|
|
ieig2rf74 5
|
|
ieig2rf75 0
|
|
ieig2rf76 5
|
|
ieig2rf81 0
|
|
ieig2rf82 0
|
|
ieig2rf83 0
|
|
ieig2rf84 5
|
|
ieig2rf85 0
|
|
ieig2rf86 5
|
|
iscf11 7
|
|
iscf12 -2
|
|
iscf13 -2
|
|
iscf14 7
|
|
iscf15 -2
|
|
iscf16 -2
|
|
iscf21 7
|
|
iscf22 -2
|
|
iscf23 -2
|
|
iscf24 7
|
|
iscf25 -2
|
|
iscf26 -2
|
|
iscf31 7
|
|
iscf32 -2
|
|
iscf33 -2
|
|
iscf34 7
|
|
iscf35 -2
|
|
iscf36 -2
|
|
iscf41 7
|
|
iscf42 -2
|
|
iscf43 -2
|
|
iscf44 7
|
|
iscf45 -2
|
|
iscf46 -2
|
|
iscf51 7
|
|
iscf52 -2
|
|
iscf53 -2
|
|
iscf54 7
|
|
iscf55 -2
|
|
iscf56 -2
|
|
iscf61 7
|
|
iscf62 -2
|
|
iscf63 -2
|
|
iscf64 7
|
|
iscf65 -2
|
|
iscf66 -2
|
|
iscf71 7
|
|
iscf72 -2
|
|
iscf73 -2
|
|
iscf74 7
|
|
iscf75 -2
|
|
iscf76 -2
|
|
iscf81 7
|
|
iscf82 -2
|
|
iscf83 -2
|
|
iscf84 7
|
|
iscf85 -2
|
|
iscf86 -2
|
|
istwfk11 1 1 1 1 1 1 1 1
|
|
istwfk12 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk13 1 1 1 1 1 1 1 1
|
|
istwfk14 1 1 1 1 1 1 1 1
|
|
istwfk15 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk16 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk21 1 1 1 1 1 1 1 1
|
|
istwfk22 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk23 1 0 1 0 1 0 1 0
|
|
istwfk24 1 1 1 1 1 1 1 1
|
|
istwfk25 0 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
istwfk26 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk31 1 1 1 1 1 1 1 1
|
|
istwfk32 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk33 1 1 0 0 1 1 0 0
|
|
istwfk34 1 1 1 1 1 1 1 1
|
|
istwfk35 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
istwfk36 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk41 1 1 1 1 1 1 1 1
|
|
istwfk42 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk43 1 0 0 0 1 0 0 0
|
|
istwfk44 1 1 1 1 1 1 1 1
|
|
istwfk45 0 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
istwfk46 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk51 1 1 1 1 1 1 1 1
|
|
istwfk52 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk53 1 1 1 1 0 0 0 0
|
|
istwfk54 1 1 1 1 1 1 1 1
|
|
istwfk55 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
istwfk56 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk61 1 1 1 1 1 1 1 1
|
|
istwfk62 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk63 1 0 1 0 0 0 0 0
|
|
istwfk64 1 1 1 1 1 1 1 1
|
|
istwfk65 0 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
istwfk66 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk71 1 1 1 1 1 1 1 1
|
|
istwfk72 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk73 1 1 0 0 0 0 0 0
|
|
istwfk74 1 1 1 1 1 1 1 1
|
|
istwfk75 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
istwfk76 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk81 1 1 1 1 1 1 1 1
|
|
istwfk82 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk83 1 0 0 0 0 0 0 0
|
|
istwfk84 1 1 1 1 1 1 1 1
|
|
istwfk85 0 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
istwfk86 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
ixc -1012
|
|
jdtset 11 12 13 14 15 16 21 22 23 24
|
|
25 26 31 32 33 34 35 36 41 42
|
|
43 44 45 46 51 52 53 54 55 56
|
|
61 62 63 64 65 66 71 72 73 74
|
|
75 76 81 82 83 84 85 86
|
|
kpt11 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt12 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt13 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt14 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt15 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt16 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt21 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt22 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt23 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt24 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt25 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt26 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt31 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt32 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt33 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt34 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt35 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt36 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt41 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt42 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt43 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt44 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt45 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt46 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt51 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt52 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt53 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt54 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt55 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt56 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt61 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt62 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt63 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt64 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt65 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt66 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt71 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt72 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt73 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt74 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt75 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt76 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt81 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt82 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt83 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt84 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt85 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt86 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
kptopt11 1
|
|
kptopt12 -9
|
|
kptopt13 1
|
|
kptopt14 3
|
|
kptopt15 -9
|
|
kptopt16 -9
|
|
kptopt21 1
|
|
kptopt22 -9
|
|
kptopt23 1
|
|
kptopt24 3
|
|
kptopt25 -9
|
|
kptopt26 -9
|
|
kptopt31 1
|
|
kptopt32 -9
|
|
kptopt33 1
|
|
kptopt34 3
|
|
kptopt35 -9
|
|
kptopt36 -9
|
|
kptopt41 1
|
|
kptopt42 -9
|
|
kptopt43 1
|
|
kptopt44 3
|
|
kptopt45 -9
|
|
kptopt46 -9
|
|
kptopt51 1
|
|
kptopt52 -9
|
|
kptopt53 1
|
|
kptopt54 3
|
|
kptopt55 -9
|
|
kptopt56 -9
|
|
kptopt61 1
|
|
kptopt62 -9
|
|
kptopt63 1
|
|
kptopt64 3
|
|
kptopt65 -9
|
|
kptopt66 -9
|
|
kptopt71 1
|
|
kptopt72 -9
|
|
kptopt73 1
|
|
kptopt74 3
|
|
kptopt75 -9
|
|
kptopt76 -9
|
|
kptopt81 1
|
|
kptopt82 -9
|
|
kptopt83 1
|
|
kptopt84 3
|
|
kptopt85 -9
|
|
kptopt86 -9
|
|
kptrlatt 2 0 0 0 2 0 0 0 2
|
|
kptrlen11 9.43987553E+00
|
|
kptrlen12 3.00000000E+01
|
|
kptrlen13 9.43987553E+00
|
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kptrlen14 9.43987553E+00
|
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kptrlen15 3.00000000E+01
|
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kptrlen16 3.00000000E+01
|
|
kptrlen21 9.43987553E+00
|
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kptrlen22 3.00000000E+01
|
|
kptrlen23 9.43987553E+00
|
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kptrlen24 9.43987553E+00
|
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kptrlen25 3.00000000E+01
|
|
kptrlen26 3.00000000E+01
|
|
kptrlen31 9.43987553E+00
|
|
kptrlen32 3.00000000E+01
|
|
kptrlen33 9.43987553E+00
|
|
kptrlen34 9.43987553E+00
|
|
kptrlen35 3.00000000E+01
|
|
kptrlen36 3.00000000E+01
|
|
kptrlen41 9.43987553E+00
|
|
kptrlen42 3.00000000E+01
|
|
kptrlen43 9.43987553E+00
|
|
kptrlen44 9.43987553E+00
|
|
kptrlen45 3.00000000E+01
|
|
kptrlen46 3.00000000E+01
|
|
kptrlen51 9.43987553E+00
|
|
kptrlen52 3.00000000E+01
|
|
kptrlen53 9.43987553E+00
|
|
kptrlen54 9.43987553E+00
|
|
kptrlen55 3.00000000E+01
|
|
kptrlen56 3.00000000E+01
|
|
kptrlen61 9.43987553E+00
|
|
kptrlen62 3.00000000E+01
|
|
kptrlen63 9.43987553E+00
|
|
kptrlen64 9.43987553E+00
|
|
kptrlen65 3.00000000E+01
|
|
kptrlen66 3.00000000E+01
|
|
kptrlen71 9.43987553E+00
|
|
kptrlen72 3.00000000E+01
|
|
kptrlen73 9.43987553E+00
|
|
kptrlen74 9.43987553E+00
|
|
kptrlen75 3.00000000E+01
|
|
kptrlen76 3.00000000E+01
|
|
kptrlen81 9.43987553E+00
|
|
kptrlen82 3.00000000E+01
|
|
kptrlen83 9.43987553E+00
|
|
kptrlen84 9.43987553E+00
|
|
kptrlen85 3.00000000E+01
|
|
kptrlen86 3.00000000E+01
|
|
P mkmem11 8
|
|
P mkmem12 85
|
|
P mkmem13 8
|
|
P mkmem14 8
|
|
P mkmem15 85
|
|
P mkmem16 85
|
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P mkmem21 8
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P mkmem22 85
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P mkmem23 8
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P mkmem24 8
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P mkmem25 85
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P mkmem26 85
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P mkmem31 8
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P mkmem32 85
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P mkmem33 8
|
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P mkmem34 8
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P mkmem35 85
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P mkmem36 85
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P mkmem41 8
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P mkmem42 85
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P mkmem43 8
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P mkmem44 8
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P mkmem45 85
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P mkmem46 85
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P mkmem51 8
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P mkmem52 85
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P mkmem53 8
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P mkmem54 8
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P mkmem55 85
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P mkmem56 85
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P mkmem61 8
|
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P mkmem62 85
|
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P mkmem63 8
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P mkmem64 8
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P mkmem65 85
|
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P mkmem66 85
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P mkmem71 8
|
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P mkmem72 85
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P mkmem73 8
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P mkmem74 8
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P mkmem75 85
|
|
P mkmem76 85
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P mkmem81 8
|
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P mkmem82 85
|
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P mkmem83 8
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P mkmem84 8
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P mkmem85 85
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P mkmem86 85
|
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P mkqmem11 8
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P mkqmem12 85
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P mkqmem13 8
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P mkqmem14 8
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P mkqmem15 85
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P mkqmem16 85
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P mkqmem21 8
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P mkqmem22 85
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P mkqmem23 8
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P mkqmem24 8
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P mkqmem25 85
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P mkqmem26 85
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P mkqmem31 8
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P mkqmem32 85
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P mkqmem33 8
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P mkqmem34 8
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P mkqmem35 85
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P mkqmem36 85
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P mkqmem41 8
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P mkqmem42 85
|
|
P mkqmem43 8
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|
P mkqmem44 8
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|
P mkqmem45 85
|
|
P mkqmem46 85
|
|
P mkqmem51 8
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|
P mkqmem52 85
|
|
P mkqmem53 8
|
|
P mkqmem54 8
|
|
P mkqmem55 85
|
|
P mkqmem56 85
|
|
P mkqmem61 8
|
|
P mkqmem62 85
|
|
P mkqmem63 8
|
|
P mkqmem64 8
|
|
P mkqmem65 85
|
|
P mkqmem66 85
|
|
P mkqmem71 8
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|
P mkqmem72 85
|
|
P mkqmem73 8
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|
P mkqmem74 8
|
|
P mkqmem75 85
|
|
P mkqmem76 85
|
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P mkqmem81 8
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P mkqmem82 85
|
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P mkqmem83 8
|
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P mkqmem84 8
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P mkqmem85 85
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P mkqmem86 85
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P mk1mem11 8
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P mk1mem12 85
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P mk1mem13 8
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P mk1mem14 8
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P mk1mem15 85
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P mk1mem16 85
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P mk1mem21 8
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P mk1mem22 85
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P mk1mem23 8
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P mk1mem24 8
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P mk1mem25 85
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P mk1mem26 85
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P mk1mem31 8
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P mk1mem32 85
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P mk1mem33 8
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P mk1mem34 8
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P mk1mem35 85
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P mk1mem36 85
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P mk1mem41 8
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P mk1mem42 85
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P mk1mem43 8
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P mk1mem44 8
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P mk1mem45 85
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P mk1mem46 85
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P mk1mem51 8
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P mk1mem52 85
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P mk1mem53 8
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P mk1mem54 8
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P mk1mem55 85
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P mk1mem56 85
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P mk1mem61 8
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P mk1mem62 85
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P mk1mem63 8
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P mk1mem64 8
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P mk1mem65 85
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P mk1mem66 85
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P mk1mem71 8
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P mk1mem72 85
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P mk1mem73 8
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P mk1mem74 8
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P mk1mem75 85
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P mk1mem76 85
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P mk1mem81 8
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P mk1mem82 85
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P mk1mem83 8
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P mk1mem84 8
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P mk1mem85 85
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P mk1mem86 85
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natom 2
|
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nband11 12
|
|
nband12 12
|
|
nband13 12
|
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nband14 12
|
|
nband15 12
|
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nband16 12
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nband21 12
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nband22 12
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nband23 12
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nband25 12
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nband26 12
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nband86 12
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nbdbuf11 0
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nbdbuf12 2
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|
nbdbuf13 2
|
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nbdbuf14 2
|
|
nbdbuf15 2
|
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nbdbuf16 2
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nbdbuf21 0
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nbdbuf23 2
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nbdbuf26 2
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nbdbuf31 0
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nbdbuf33 2
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nbdbuf34 2
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nbdbuf35 2
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nbdbuf36 2
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nbdbuf41 0
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nbdbuf45 2
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nbdbuf46 2
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nbdbuf51 0
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nbdbuf53 2
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nbdbuf54 2
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nbdbuf55 2
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nbdbuf56 2
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nbdbuf61 0
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nbdbuf62 2
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nbdbuf63 2
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nbdbuf64 2
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nbdbuf65 2
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nbdbuf66 2
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nbdbuf71 0
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nbdbuf73 2
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nbdbuf74 2
|
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nbdbuf75 2
|
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nbdbuf76 2
|
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nbdbuf81 0
|
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nbdbuf82 2
|
|
nbdbuf83 2
|
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nbdbuf84 2
|
|
nbdbuf85 2
|
|
nbdbuf86 2
|
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ndtset 48
|
|
ndivsm11 0
|
|
ndivsm12 5
|
|
ndivsm13 0
|
|
ndivsm14 0
|
|
ndivsm15 5
|
|
ndivsm16 5
|
|
ndivsm21 0
|
|
ndivsm22 5
|
|
ndivsm23 0
|
|
ndivsm24 0
|
|
ndivsm25 5
|
|
ndivsm26 5
|
|
ndivsm31 0
|
|
ndivsm32 5
|
|
ndivsm33 0
|
|
ndivsm34 0
|
|
ndivsm35 5
|
|
ndivsm36 5
|
|
ndivsm41 0
|
|
ndivsm42 5
|
|
ndivsm43 0
|
|
ndivsm44 0
|
|
ndivsm45 5
|
|
ndivsm46 5
|
|
ndivsm51 0
|
|
ndivsm52 5
|
|
ndivsm53 0
|
|
ndivsm54 0
|
|
ndivsm55 5
|
|
ndivsm56 5
|
|
ndivsm61 0
|
|
ndivsm62 5
|
|
ndivsm63 0
|
|
ndivsm64 0
|
|
ndivsm65 5
|
|
ndivsm66 5
|
|
ndivsm71 0
|
|
ndivsm72 5
|
|
ndivsm73 0
|
|
ndivsm74 0
|
|
ndivsm75 5
|
|
ndivsm76 5
|
|
ndivsm81 0
|
|
ndivsm82 5
|
|
ndivsm83 0
|
|
ndivsm84 0
|
|
ndivsm85 5
|
|
ndivsm86 5
|
|
ngfft 27 27 27
|
|
nkpt11 8
|
|
nkpt12 85
|
|
nkpt13 8
|
|
nkpt14 8
|
|
nkpt15 85
|
|
nkpt16 85
|
|
nkpt21 8
|
|
nkpt22 85
|
|
nkpt23 8
|
|
nkpt24 8
|
|
nkpt25 85
|
|
nkpt26 85
|
|
nkpt31 8
|
|
nkpt32 85
|
|
nkpt33 8
|
|
nkpt34 8
|
|
nkpt35 85
|
|
nkpt36 85
|
|
nkpt41 8
|
|
nkpt42 85
|
|
nkpt43 8
|
|
nkpt44 8
|
|
nkpt45 85
|
|
nkpt46 85
|
|
nkpt51 8
|
|
nkpt52 85
|
|
nkpt53 8
|
|
nkpt54 8
|
|
nkpt55 85
|
|
nkpt56 85
|
|
nkpt61 8
|
|
nkpt62 85
|
|
nkpt63 8
|
|
nkpt64 8
|
|
nkpt65 85
|
|
nkpt66 85
|
|
nkpt71 8
|
|
nkpt72 85
|
|
nkpt73 8
|
|
nkpt74 8
|
|
nkpt75 85
|
|
nkpt76 85
|
|
nkpt81 8
|
|
nkpt82 85
|
|
nkpt83 8
|
|
nkpt84 8
|
|
nkpt85 85
|
|
nkpt86 85
|
|
nqpt11 0
|
|
nqpt12 0
|
|
nqpt13 1
|
|
nqpt14 1
|
|
nqpt15 1
|
|
nqpt16 1
|
|
nqpt21 0
|
|
nqpt22 0
|
|
nqpt23 1
|
|
nqpt24 1
|
|
nqpt25 1
|
|
nqpt26 1
|
|
nqpt31 0
|
|
nqpt32 0
|
|
nqpt33 1
|
|
nqpt34 1
|
|
nqpt35 1
|
|
nqpt36 1
|
|
nqpt41 0
|
|
nqpt42 0
|
|
nqpt43 1
|
|
nqpt44 1
|
|
nqpt45 1
|
|
nqpt46 1
|
|
nqpt51 0
|
|
nqpt52 0
|
|
nqpt53 1
|
|
nqpt54 1
|
|
nqpt55 1
|
|
nqpt56 1
|
|
nqpt61 0
|
|
nqpt62 0
|
|
nqpt63 1
|
|
nqpt64 1
|
|
nqpt65 1
|
|
nqpt66 1
|
|
nqpt71 0
|
|
nqpt72 0
|
|
nqpt73 1
|
|
nqpt74 1
|
|
nqpt75 1
|
|
nqpt76 1
|
|
nqpt81 0
|
|
nqpt82 0
|
|
nqpt83 1
|
|
nqpt84 1
|
|
nqpt85 1
|
|
nqpt86 1
|
|
nstep11 30
|
|
nstep12 50
|
|
nstep13 30
|
|
nstep14 30
|
|
nstep15 1
|
|
nstep16 30
|
|
nstep21 30
|
|
nstep22 50
|
|
nstep23 30
|
|
nstep24 30
|
|
nstep25 1
|
|
nstep26 30
|
|
nstep31 30
|
|
nstep32 50
|
|
nstep33 30
|
|
nstep34 30
|
|
nstep35 1
|
|
nstep36 30
|
|
nstep41 30
|
|
nstep42 50
|
|
nstep43 30
|
|
nstep44 30
|
|
nstep45 1
|
|
nstep46 30
|
|
nstep51 30
|
|
nstep52 50
|
|
nstep53 30
|
|
nstep54 30
|
|
nstep55 1
|
|
nstep56 30
|
|
nstep61 30
|
|
nstep62 50
|
|
nstep63 30
|
|
nstep64 30
|
|
nstep65 1
|
|
nstep66 30
|
|
nstep71 30
|
|
nstep72 50
|
|
nstep73 30
|
|
nstep74 30
|
|
nstep75 1
|
|
nstep76 30
|
|
nstep81 30
|
|
nstep82 50
|
|
nstep83 30
|
|
nstep84 30
|
|
nstep85 1
|
|
nstep86 30
|
|
nsym 1
|
|
ntypat 1
|
|
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
optdriver11 0
|
|
optdriver12 0
|
|
optdriver13 0
|
|
optdriver14 1
|
|
optdriver15 0
|
|
optdriver16 1
|
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optdriver21 0
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|
optdriver22 0
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optdriver23 0
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optdriver24 1
|
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optdriver25 0
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optdriver26 1
|
|
optdriver31 0
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|
optdriver32 0
|
|
optdriver33 0
|
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optdriver34 1
|
|
optdriver35 0
|
|
optdriver36 1
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optdriver41 0
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optdriver42 0
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|
optdriver43 0
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optdriver44 1
|
|
optdriver45 0
|
|
optdriver46 1
|
|
optdriver51 0
|
|
optdriver52 0
|
|
optdriver53 0
|
|
optdriver54 1
|
|
optdriver55 0
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optdriver56 1
|
|
optdriver61 0
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|
optdriver62 0
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|
optdriver63 0
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optdriver64 1
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optdriver65 0
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optdriver66 1
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optdriver71 0
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optdriver72 0
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|
optdriver73 0
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optdriver74 1
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optdriver75 0
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|
optdriver76 1
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optdriver81 0
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|
optdriver82 0
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|
optdriver83 0
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optdriver84 1
|
|
optdriver85 0
|
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optdriver86 1
|
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prtpot11 0
|
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prtpot12 0
|
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prtpot13 0
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prtpot14 1
|
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prtpot15 0
|
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prtpot16 1
|
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prtpot21 0
|
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prtpot22 0
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prtpot23 0
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prtpot24 1
|
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prtpot25 0
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prtpot26 1
|
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prtpot31 0
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prtpot32 0
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prtpot33 0
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prtpot34 1
|
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prtpot35 0
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prtpot36 1
|
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prtpot41 0
|
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prtpot42 0
|
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prtpot43 0
|
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prtpot44 1
|
|
prtpot45 0
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prtpot46 1
|
|
prtpot51 0
|
|
prtpot52 0
|
|
prtpot53 0
|
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prtpot54 1
|
|
prtpot55 0
|
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prtpot56 1
|
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prtpot61 0
|
|
prtpot62 0
|
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prtpot63 0
|
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prtpot64 1
|
|
prtpot65 0
|
|
prtpot66 1
|
|
prtpot71 0
|
|
prtpot72 0
|
|
prtpot73 0
|
|
prtpot74 1
|
|
prtpot75 0
|
|
prtpot76 1
|
|
prtpot81 0
|
|
prtpot82 0
|
|
prtpot83 0
|
|
prtpot84 1
|
|
prtpot85 0
|
|
prtpot86 1
|
|
qpt11 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt13 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt14 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt15 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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qpt16 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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qpt21 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt22 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt23 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
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qpt24 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
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qpt25 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
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qpt26 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
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qpt31 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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qpt32 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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qpt33 0.00000000E+00 5.00000000E-01 0.00000000E+00
|
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qpt34 0.00000000E+00 5.00000000E-01 0.00000000E+00
|
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qpt35 0.00000000E+00 5.00000000E-01 0.00000000E+00
|
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qpt36 0.00000000E+00 5.00000000E-01 0.00000000E+00
|
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qpt41 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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qpt42 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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qpt43 5.00000000E-01 5.00000000E-01 0.00000000E+00
|
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qpt44 5.00000000E-01 5.00000000E-01 0.00000000E+00
|
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qpt45 5.00000000E-01 5.00000000E-01 0.00000000E+00
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qpt46 5.00000000E-01 5.00000000E-01 0.00000000E+00
|
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qpt51 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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qpt52 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt53 0.00000000E+00 0.00000000E+00 5.00000000E-01
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qpt54 0.00000000E+00 0.00000000E+00 5.00000000E-01
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qpt55 0.00000000E+00 0.00000000E+00 5.00000000E-01
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qpt56 0.00000000E+00 0.00000000E+00 5.00000000E-01
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qpt61 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt62 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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qpt63 5.00000000E-01 0.00000000E+00 5.00000000E-01
|
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qpt64 5.00000000E-01 0.00000000E+00 5.00000000E-01
|
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qpt65 5.00000000E-01 0.00000000E+00 5.00000000E-01
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qpt66 5.00000000E-01 0.00000000E+00 5.00000000E-01
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qpt71 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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qpt72 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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qpt73 0.00000000E+00 5.00000000E-01 5.00000000E-01
|
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qpt74 0.00000000E+00 5.00000000E-01 5.00000000E-01
|
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qpt75 0.00000000E+00 5.00000000E-01 5.00000000E-01
|
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qpt76 0.00000000E+00 5.00000000E-01 5.00000000E-01
|
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qpt81 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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qpt82 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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qpt83 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
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qpt84 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
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qpt85 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
qpt86 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
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rfphon11 0
|
|
rfphon12 0
|
|
rfphon13 0
|
|
rfphon14 1
|
|
rfphon15 0
|
|
rfphon16 1
|
|
rfphon21 0
|
|
rfphon22 0
|
|
rfphon23 0
|
|
rfphon24 1
|
|
rfphon25 0
|
|
rfphon26 1
|
|
rfphon31 0
|
|
rfphon32 0
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|
rfphon33 0
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|
rfphon34 1
|
|
rfphon35 0
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rfphon36 1
|
|
rfphon41 0
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rfphon42 0
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rfphon43 0
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rfphon44 1
|
|
rfphon45 0
|
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rfphon46 1
|
|
rfphon51 0
|
|
rfphon52 0
|
|
rfphon53 0
|
|
rfphon54 1
|
|
rfphon55 0
|
|
rfphon56 1
|
|
rfphon61 0
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rfphon62 0
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rfphon63 0
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rfphon64 1
|
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rfphon65 0
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rfphon66 1
|
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rfphon71 0
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rfphon72 0
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rfphon73 0
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rfphon74 1
|
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rfphon75 0
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rfphon76 1
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rfphon81 0
|
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rfphon82 0
|
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rfphon83 0
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rfphon84 1
|
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rfphon85 0
|
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rfphon86 1
|
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
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shiftk11 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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shiftk12 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
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shiftk13 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk14 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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shiftk15 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
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shiftk16 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
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shiftk21 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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shiftk22 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
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shiftk23 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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shiftk24 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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shiftk25 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
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shiftk26 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk31 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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shiftk32 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
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shiftk33 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk34 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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shiftk35 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
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shiftk36 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
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shiftk41 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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shiftk42 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
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shiftk43 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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shiftk44 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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shiftk45 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
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shiftk46 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk51 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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shiftk52 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
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shiftk53 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk54 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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shiftk55 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
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shiftk56 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk61 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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shiftk62 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
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shiftk63 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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shiftk64 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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shiftk65 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
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shiftk66 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
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shiftk71 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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shiftk72 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
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shiftk73 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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shiftk74 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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shiftk75 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
shiftk76 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
shiftk81 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
shiftk82 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
shiftk83 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
shiftk84 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
shiftk85 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
shiftk86 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
smdelta11 0
|
|
smdelta12 0
|
|
smdelta13 0
|
|
smdelta14 1
|
|
smdelta15 0
|
|
smdelta16 1
|
|
smdelta21 0
|
|
smdelta22 0
|
|
smdelta23 0
|
|
smdelta24 1
|
|
smdelta25 0
|
|
smdelta26 1
|
|
smdelta31 0
|
|
smdelta32 0
|
|
smdelta33 0
|
|
smdelta34 1
|
|
smdelta35 0
|
|
smdelta36 1
|
|
smdelta41 0
|
|
smdelta42 0
|
|
smdelta43 0
|
|
smdelta44 1
|
|
smdelta45 0
|
|
smdelta46 1
|
|
smdelta51 0
|
|
smdelta52 0
|
|
smdelta53 0
|
|
smdelta54 1
|
|
smdelta55 0
|
|
smdelta56 1
|
|
smdelta61 0
|
|
smdelta62 0
|
|
smdelta63 0
|
|
smdelta64 1
|
|
smdelta65 0
|
|
smdelta66 1
|
|
smdelta71 0
|
|
smdelta72 0
|
|
smdelta73 0
|
|
smdelta74 1
|
|
smdelta75 0
|
|
smdelta76 1
|
|
smdelta81 0
|
|
smdelta82 0
|
|
smdelta83 0
|
|
smdelta84 1
|
|
smdelta85 0
|
|
smdelta86 1
|
|
spgroup 1
|
|
tolvrs11 1.00000000E-08
|
|
tolvrs12 0.00000000E+00
|
|
tolvrs13 0.00000000E+00
|
|
tolvrs14 0.00000000E+00
|
|
tolvrs15 0.00000000E+00
|
|
tolvrs16 0.00000000E+00
|
|
tolvrs21 1.00000000E-08
|
|
tolvrs22 0.00000000E+00
|
|
tolvrs23 0.00000000E+00
|
|
tolvrs24 0.00000000E+00
|
|
tolvrs25 0.00000000E+00
|
|
tolvrs26 0.00000000E+00
|
|
tolvrs31 1.00000000E-08
|
|
tolvrs32 0.00000000E+00
|
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tolvrs33 0.00000000E+00
|
|
tolvrs34 0.00000000E+00
|
|
tolvrs35 0.00000000E+00
|
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tolvrs36 0.00000000E+00
|
|
tolvrs41 1.00000000E-08
|
|
tolvrs42 0.00000000E+00
|
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tolvrs43 0.00000000E+00
|
|
tolvrs44 0.00000000E+00
|
|
tolvrs45 0.00000000E+00
|
|
tolvrs46 0.00000000E+00
|
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tolvrs51 1.00000000E-08
|
|
tolvrs52 0.00000000E+00
|
|
tolvrs53 0.00000000E+00
|
|
tolvrs54 0.00000000E+00
|
|
tolvrs55 0.00000000E+00
|
|
tolvrs56 0.00000000E+00
|
|
tolvrs61 1.00000000E-08
|
|
tolvrs62 0.00000000E+00
|
|
tolvrs63 0.00000000E+00
|
|
tolvrs64 0.00000000E+00
|
|
tolvrs65 0.00000000E+00
|
|
tolvrs66 0.00000000E+00
|
|
tolvrs71 1.00000000E-08
|
|
tolvrs72 0.00000000E+00
|
|
tolvrs73 0.00000000E+00
|
|
tolvrs74 0.00000000E+00
|
|
tolvrs75 0.00000000E+00
|
|
tolvrs76 0.00000000E+00
|
|
tolvrs81 1.00000000E-08
|
|
tolvrs82 0.00000000E+00
|
|
tolvrs83 0.00000000E+00
|
|
tolvrs84 0.00000000E+00
|
|
tolvrs85 0.00000000E+00
|
|
tolvrs86 0.00000000E+00
|
|
tolwfr11 0.00000000E+00
|
|
tolwfr12 1.00000000E-08
|
|
tolwfr13 1.00000000E-08
|
|
tolwfr14 1.00000000E-08
|
|
tolwfr15 1.00000000E-08
|
|
tolwfr16 1.00000000E-08
|
|
tolwfr21 0.00000000E+00
|
|
tolwfr22 1.00000000E-08
|
|
tolwfr23 1.00000000E-08
|
|
tolwfr24 1.00000000E-08
|
|
tolwfr25 1.00000000E-08
|
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tolwfr26 1.00000000E-08
|
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tolwfr31 0.00000000E+00
|
|
tolwfr32 1.00000000E-08
|
|
tolwfr33 1.00000000E-08
|
|
tolwfr34 1.00000000E-08
|
|
tolwfr35 1.00000000E-08
|
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tolwfr36 1.00000000E-08
|
|
tolwfr41 0.00000000E+00
|
|
tolwfr42 1.00000000E-08
|
|
tolwfr43 1.00000000E-08
|
|
tolwfr44 1.00000000E-08
|
|
tolwfr45 1.00000000E-08
|
|
tolwfr46 1.00000000E-08
|
|
tolwfr51 0.00000000E+00
|
|
tolwfr52 1.00000000E-08
|
|
tolwfr53 1.00000000E-08
|
|
tolwfr54 1.00000000E-08
|
|
tolwfr55 1.00000000E-08
|
|
tolwfr56 1.00000000E-08
|
|
tolwfr61 0.00000000E+00
|
|
tolwfr62 1.00000000E-08
|
|
tolwfr63 1.00000000E-08
|
|
tolwfr64 1.00000000E-08
|
|
tolwfr65 1.00000000E-08
|
|
tolwfr66 1.00000000E-08
|
|
tolwfr71 0.00000000E+00
|
|
tolwfr72 1.00000000E-08
|
|
tolwfr73 1.00000000E-08
|
|
tolwfr74 1.00000000E-08
|
|
tolwfr75 1.00000000E-08
|
|
tolwfr76 1.00000000E-08
|
|
tolwfr81 0.00000000E+00
|
|
tolwfr82 1.00000000E-08
|
|
tolwfr83 1.00000000E-08
|
|
tolwfr84 1.00000000E-08
|
|
tolwfr85 1.00000000E-08
|
|
tolwfr86 1.00000000E-08
|
|
typat 1 1
|
|
wtk11 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk12 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk13 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk14 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk15 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk16 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk21 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk22 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk23 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk24 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk25 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk26 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk31 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk32 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk33 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk34 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk35 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk36 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk41 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk42 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk43 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk44 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk45 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk46 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk51 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk52 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk53 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk54 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk55 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk56 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk61 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk62 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk63 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk64 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk65 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk66 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk71 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk72 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk73 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk74 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk75 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk76 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk81 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk82 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk83 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk84 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk85 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk86 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
outvars : Printing only first 50 k-points.
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
8.8306446683E-01 8.8306446683E-01 8.8306446683E-01
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.6687500000E+00 1.6687500000E+00 1.6687500000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 6.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 11.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 12.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 13.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 14.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 15.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 16.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 21.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 22.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 23.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 24.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 25.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 26.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 31.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 32.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 33.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 34.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 35.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 36.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 41.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 42.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 43.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 44.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 45.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 46.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 51.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 52.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 53.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 54.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 55.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 56.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 61.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 62.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 63.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 64.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 65.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 66.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 71.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 72.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 73.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 74.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 75.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 76.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 81.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 82.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 83.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 84.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 85.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 86.
|
|
|
|
================================================================================
|
|
== DATASET 11 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 11, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
|
|
- 6.00000 4.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 4.35103316
|
|
--- l ekb(1:nproj) -->
|
|
0 6.431505 0.400560
|
|
1 -4.185684 -0.892924
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
6.96165305E+01 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 796.875 796.819
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 11, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -11.922725882413 -1.192E+01 2.911E-01 8.328E+01
|
|
ETOT 2 -11.945614661826 -2.289E-02 4.807E-04 2.574E-01
|
|
ETOT 3 -11.945657908321 -4.325E-05 1.083E-04 1.417E-02
|
|
ETOT 4 -11.945656809427 1.099E-06 1.813E-04 1.334E-02
|
|
ETOT 5 -11.945661647118 -4.838E-06 4.552E-05 6.709E-05
|
|
ETOT 6 -11.945661669075 -2.196E-08 7.565E-05 1.946E-07
|
|
ETOT 7 -11.945661669117 -4.190E-11 1.774E-05 2.109E-10
|
|
|
|
At SCF step 7 vres2 = 2.11E-10 < tolvrs= 1.00E-08 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633560E-10
|
|
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886231E-09
|
|
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220361E-10
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 11, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: -4.190E-11, res2: 2.109E-10, residm: 1.774E-05, diffor: null, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.11969954E-03, 5.46220361E-10, 1.60886231E-09, ]
|
|
- [ 5.46220361E-10, -1.11969968E-03, -2.37633560E-10, ]
|
|
- [ 1.60886231E-09, -2.37633560E-10, -1.11969963E-03, ]
|
|
pressure_GPa: 3.2943E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -5.55241283E-09, 5.17370941E-08, 1.98690828E-08, ]
|
|
- [ 5.55241283E-09, -5.17370941E-08, -1.98690828E-08, ]
|
|
force_length_stats: {min: 5.56986234E-08, max: 5.56986234E-08, mean: 5.56986234E-08, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 18.537E-08; max= 17.738E-06
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 1.6874E-07; max dE/dt= 2.5063E-07; dE/dt below (all hartree)
|
|
1 -0.000000227342 -0.000000033092 -0.000000110461
|
|
2 0.000000250629 0.000000062472 0.000000197822
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000555241 0.00000005173709 0.00000001986908
|
|
2 0.00000000555241 -0.00000005173709 -0.00000001986908
|
|
frms,max,avg= 3.2157615E-08 5.1737094E-08 -7.000E-09 -6.088E-09 2.599E-09 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000028551652 0.00000266042812 0.00000102170923
|
|
2 0.00000028551652 -0.00000266042812 -0.00000102170923
|
|
frms,max,avg= 1.6536109E-06 2.6604281E-06 -3.600E-07 -3.130E-07 1.336E-07 e/A
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS11_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.39943 Average Vxc (hartree)= -0.50614
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39271 1.40208
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 10.86906 Average Vxc (eV)= -13.77273
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
|
|
29.91320 37.89256 37.89763 38.15260
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 11, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.14467682998358E+00
|
|
hartree : 1.03359821989624E+00
|
|
xc : -4.39530758336601E+00
|
|
Ewald energy : -1.29121750870816E+01
|
|
psp_core : 9.36307617913891E-01
|
|
local_psp : -4.85465180578579E+00
|
|
non_local_psp : -8.98109860677279E-01
|
|
total_energy : -1.19456616691169E+01
|
|
total_energy_eV : -3.25057985140029E+02
|
|
band_energy : 6.06254650255859E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633560E-10
|
|
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886231E-09
|
|
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220361E-10
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.2943E+01 GPa]
|
|
- sigma(1 1)= -3.29426922E+01 sigma(3 2)= -6.99141954E-06
|
|
- sigma(2 2)= -3.29426964E+01 sigma(3 1)= 4.73343553E-05
|
|
- sigma(3 3)= -3.29426948E+01 sigma(2 1)= 1.60703551E-05
|
|
|
|
================================================================================
|
|
== DATASET 12 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 12, }
|
|
dimensions: {natom: 2, nkpt: 85, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 11.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file teph_tdep_legacy_4o_DS11_WFK.nc
|
|
|
|
================================================================================
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS12_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
1.15E-14 8.93E-15 1.49E-14 1.23E-14 1.30E-14 1.65E-14 1.37E-14 2.13E-14
|
|
1.89E-14 1.73E-14 4.05E-14 2.38E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
Non-SCF case, kpt 2 ( 0.45833 0.00000 0.00000), residuals and eigenvalues=
|
|
9.65E-09 1.43E-09 7.19E-09 7.19E-09 3.93E-09 3.93E-09 3.29E-09 2.99E-09
|
|
1.71E-09 3.73E-09 1.37E-09 1.37E-09
|
|
-2.0096E-01 -9.1268E-02 2.9321E-01 2.9321E-01 7.0843E-01 7.0843E-01
|
|
7.4185E-01 9.6702E-01 1.1952E+00 1.2972E+00 1.3447E+00 1.3447E+00
|
|
Non-SCF case, kpt 3 ( 0.41667 0.00000 0.00000), residuals and eigenvalues=
|
|
6.41E-09 1.10E-09 9.51E-09 9.51E-09 1.00E-09 1.00E-09 3.79E-09 1.56E-09
|
|
1.56E-09 3.81E-09 4.46E-09 4.46E-09
|
|
-2.3215E-01 -5.1166E-02 2.9666E-01 2.9666E-01 7.0803E-01 7.0803E-01
|
|
7.3925E-01 9.6619E-01 1.1849E+00 1.3079E+00 1.3170E+00 1.3170E+00
|
|
Non-SCF case, kpt 4 ( 0.37500 0.00000 0.00000), residuals and eigenvalues=
|
|
3.43E-09 5.99E-09 1.17E-09 1.17E-09 9.27E-09 9.27E-09 3.72E-09 7.99E-09
|
|
2.21E-09 3.96E-09 3.96E-09 9.27E-10
|
|
-2.6362E-01 -4.9704E-03 3.0236E-01 3.0236E-01 7.0660E-01 7.0660E-01
|
|
7.3482E-01 9.6426E-01 1.1740E+00 1.2844E+00 1.2844E+00 1.3188E+00
|
|
Non-SCF case, kpt 5 ( 0.33333 0.00000 0.00000), residuals and eigenvalues=
|
|
9.82E-10 1.49E-09 2.61E-09 2.61E-09 2.45E-09 2.45E-09 6.12E-10 2.19E-09
|
|
6.47E-09 1.59E-09 1.59E-09 5.80E-09
|
|
-2.9285E-01 4.4556E-02 3.1026E-01 3.1026E-01 7.0313E-01 7.0313E-01
|
|
7.2835E-01 9.6070E-01 1.1651E+00 1.2550E+00 1.2550E+00 1.3264E+00
|
|
Non-SCF case, kpt 6 ( 0.29167 0.00000 0.00000), residuals and eigenvalues=
|
|
5.53E-09 4.18E-09 4.12E-09 4.12E-09 4.04E-09 4.04E-09 1.48E-09 4.70E-09
|
|
1.37E-09 9.24E-09 9.24E-09 2.27E-09
|
|
-3.1913E-01 9.6340E-02 3.2023E-01 3.2023E-01 6.9648E-01 6.9648E-01
|
|
7.1960E-01 9.5540E-01 1.1588E+00 1.2336E+00 1.2336E+00 1.3298E+00
|
|
Non-SCF case, kpt 7 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
1.61E-09 2.02E-09 3.00E-09 1.07E-09 3.40E-09 2.63E-09 2.07E-09 2.67E-09
|
|
1.36E-09 1.97E-09 2.81E-09 1.98E-09
|
|
-3.4215E-01 1.4960E-01 3.3207E-01 3.3207E-01 6.8591E-01 6.8591E-01
|
|
7.0811E-01 9.4864E-01 1.1534E+00 1.2231E+00 1.2231E+00 1.3309E+00
|
|
Non-SCF case, kpt 8 ( 0.20833 0.00000 0.00000), residuals and eigenvalues=
|
|
5.42E-09 1.22E-09 1.49E-09 1.75E-09 2.71E-09 8.83E-09 9.89E-09 1.14E-09
|
|
8.34E-10 2.68E-09 7.11E-09 2.57E-09
|
|
-3.6179E-01 2.0345E-01 3.4542E-01 3.4542E-01 6.7142E-01 6.7142E-01
|
|
6.9347E-01 9.4124E-01 1.1464E+00 1.2247E+00 1.2247E+00 1.3338E+00
|
|
Non-SCF case, kpt 9 ( 0.16667 0.00000 0.00000), residuals and eigenvalues=
|
|
1.58E-09 5.35E-10 1.57E-09 8.20E-09 1.83E-09 3.70E-09 6.55E-09 2.72E-09
|
|
4.36E-10 5.43E-09 7.92E-09 4.74E-09
|
|
-3.7794E-01 2.5665E-01 3.5971E-01 3.5971E-01 6.5401E-01 6.5401E-01
|
|
6.7537E-01 9.3406E-01 1.1361E+00 1.2386E+00 1.2386E+00 1.3423E+00
|
|
Non-SCF case, kpt 10 ( 0.12500 0.00000 0.00000), residuals and eigenvalues=
|
|
5.55E-09 3.60E-09 4.62E-09 5.59E-09 3.52E-09 3.10E-09 3.16E-09 4.36E-09
|
|
2.92E-09 3.57E-09 2.98E-09 1.58E-09
|
|
-3.9054E-01 3.0738E-01 3.7401E-01 3.7401E-01 6.3566E-01 6.3566E-01
|
|
6.5402E-01 9.2786E-01 1.1235E+00 1.2639E+00 1.2639E+00 1.3576E+00
|
|
Non-SCF case, kpt 11 ( 0.08333 0.00000 0.00000), residuals and eigenvalues=
|
|
7.43E-09 9.42E-10 1.40E-09 2.47E-09 7.88E-09 8.99E-10 6.16E-09 5.30E-09
|
|
5.58E-09 5.11E-09 1.44E-07 1.25E-06
|
|
-3.9957E-01 3.5250E-01 3.8681E-01 3.8681E-01 6.1898E-01 6.1898E-01
|
|
6.3109E-01 9.2314E-01 1.1112E+00 1.2995E+00 1.2995E+00 1.3769E+00
|
|
Non-SCF case, kpt 12 ( 0.04167 0.00000 0.00000), residuals and eigenvalues=
|
|
4.11E-10 1.86E-09 5.04E-09 7.43E-09 9.10E-09 6.84E-10 4.54E-09 3.83E-09
|
|
3.87E-09 2.14E-09 3.35E-08 8.48E-07
|
|
-4.0500E-01 3.8623E-01 3.9601E-01 3.9601E-01 6.0702E-01 6.0702E-01
|
|
6.1115E-01 9.2022E-01 1.1024E+00 1.3442E+00 1.3442E+00 1.3946E+00
|
|
Non-SCF case, kpt 13 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.36E-15 7.49E-15 1.62E-14 8.30E-15 1.61E-14 1.28E-14 8.27E-15 1.03E-14
|
|
1.28E-14 9.47E-09 4.22E-06 3.31E-14
|
|
-4.0681E-01 3.9943E-01 3.9943E-01 3.9943E-01 6.0260E-01 6.0260E-01
|
|
6.0260E-01 9.1923E-01 1.0993E+00 1.3925E+00 1.3925E+00 1.4021E+00
|
|
Non-SCF case, kpt 14 ( 0.00000 0.03571 0.03571), residuals and eigenvalues=
|
|
1.24E-10 6.96E-09 3.91E-09 6.64E-10 5.50E-10 2.49E-09 8.94E-09 2.28E-09
|
|
1.12E-09 8.20E-09 2.40E-06 1.04E-07
|
|
-4.0504E-01 3.9166E-01 3.9166E-01 3.9526E-01 6.0120E-01 6.1187E-01
|
|
6.1187E-01 9.2005E-01 1.1024E+00 1.3180E+00 1.3948E+00 1.4063E+00
|
|
Non-SCF case, kpt 15 ( 0.00000 0.07143 0.07143), residuals and eigenvalues=
|
|
1.16E-09 3.57E-09 5.13E-09 3.57E-09 7.79E-09 1.72E-09 7.07E-09 2.08E-09
|
|
6.26E-09 6.50E-09 3.75E-06 2.49E-08
|
|
-3.9972E-01 3.7185E-01 3.7185E-01 3.8311E-01 5.9708E-01 6.3616E-01
|
|
6.3616E-01 9.2075E-01 1.1115E+00 1.2447E+00 1.4015E+00 1.4187E+00
|
|
Non-SCF case, kpt 16 ( 0.00000 0.10714 0.10714), residuals and eigenvalues=
|
|
8.98E-10 6.55E-10 6.89E-10 6.85E-09 8.02E-10 3.80E-09 7.43E-09 9.28E-09
|
|
2.61E-09 6.35E-09 3.15E-06 3.02E-07
|
|
-3.9087E-01 3.4595E-01 3.4595E-01 3.6379E-01 5.9080E-01 6.6944E-01
|
|
6.6944E-01 9.1582E-01 1.1258E+00 1.1855E+00 1.4127E+00 1.4394E+00
|
|
Non-SCF case, kpt 17 ( 0.00000 0.14286 0.14286), residuals and eigenvalues=
|
|
6.20E-09 1.82E-09 2.01E-09 3.23E-10 2.03E-09 4.24E-09 7.64E-09 3.19E-09
|
|
7.61E-09 3.52E-09 3.13E-06 3.13E-07
|
|
-3.7851E-01 3.1807E-01 3.1807E-01 3.3835E-01 5.8310E-01 7.0755E-01
|
|
7.0755E-01 8.9756E-01 1.1440E+00 1.1487E+00 1.4284E+00 1.4681E+00
|
|
Non-SCF case, kpt 18 ( 0.00000 0.17857 0.17857), residuals and eigenvalues=
|
|
3.17E-10 3.92E-09 6.22E-09 1.15E-09 4.49E-09 1.08E-09 2.74E-09 9.90E-09
|
|
5.26E-09 4.74E-09 1.81E-06 1.59E-07
|
|
-3.6268E-01 2.9040E-01 2.9040E-01 3.0776E-01 5.7471E-01 7.4806E-01
|
|
7.4806E-01 8.6323E-01 1.1365E+00 1.1648E+00 1.4486E+00 1.5041E+00
|
|
Non-SCF case, kpt 19 ( 0.00000 0.21429 0.21429), residuals and eigenvalues=
|
|
3.34E-10 4.79E-09 2.76E-09 3.71E-09 8.28E-10 3.21E-09 4.61E-09 7.38E-10
|
|
2.15E-09 1.98E-09 7.00E-07 1.80E-07
|
|
-3.4340E-01 2.6418E-01 2.6418E-01 2.7286E-01 5.6639E-01 7.8959E-01
|
|
7.8959E-01 8.1893E-01 1.1418E+00 1.1866E+00 1.4732E+00 1.5465E+00
|
|
Non-SCF case, kpt 20 ( 0.00000 0.25000 0.25000), residuals and eigenvalues=
|
|
1.09E-09 6.40E-10 6.29E-09 7.26E-09 1.54E-09 8.33E-10 9.99E-09 9.63E-10
|
|
4.69E-09 7.63E-09 2.58E-07 1.99E-07
|
|
-3.2074E-01 2.3439E-01 2.4013E-01 2.4013E-01 5.5883E-01 7.7230E-01
|
|
8.3118E-01 8.3118E-01 1.1561E+00 1.2078E+00 1.5023E+00 1.5929E+00
|
|
Non-SCF case, kpt 21 ( 0.00000 0.28571 0.28571), residuals and eigenvalues=
|
|
5.57E-09 6.83E-10 4.38E-09 4.38E-09 7.07E-09 1.08E-09 5.13E-09 5.13E-09
|
|
9.25E-09 5.32E-09 1.34E-08 1.65E-08
|
|
-2.9478E-01 1.9299E-01 2.1870E-01 2.1870E-01 5.5259E-01 7.2794E-01
|
|
8.7201E-01 8.7201E-01 1.1739E+00 1.2270E+00 1.6375E+00 1.6375E+00
|
|
Non-SCF case, kpt 22 ( 0.00000 0.32143 0.32143), residuals and eigenvalues=
|
|
9.19E-10 4.16E-10 1.90E-09 1.90E-09 1.92E-09 9.54E-10 7.42E-09 7.42E-09
|
|
4.54E-09 1.77E-09 1.66E-09 2.49E-09
|
|
-2.6560E-01 1.4937E-01 2.0020E-01 2.0020E-01 5.4817E-01 6.8804E-01
|
|
9.1119E-01 9.1119E-01 1.1923E+00 1.2430E+00 1.6667E+00 1.6667E+00
|
|
Non-SCF case, kpt 23 ( 0.00000 0.35714 0.35714), residuals and eigenvalues=
|
|
8.19E-09 7.77E-09 1.99E-09 1.99E-09 4.79E-09 6.90E-10 4.12E-09 4.12E-09
|
|
1.58E-09 4.40E-09 4.60E-09 4.48E-09
|
|
-2.3334E-01 1.0419E-01 1.8484E-01 1.8484E-01 5.4597E-01 6.5343E-01
|
|
9.4756E-01 9.4756E-01 1.2098E+00 1.2550E+00 1.6658E+00 1.6658E+00
|
|
Non-SCF case, kpt 24 ( 0.00000 0.39286 0.39286), residuals and eigenvalues=
|
|
1.48E-09 2.14E-09 1.01E-09 1.01E-09 5.71E-10 3.29E-10 1.11E-09 1.11E-09
|
|
5.26E-09 5.35E-09 4.42E-09 4.40E-09
|
|
-1.9815E-01 5.8217E-02 1.7275E-01 1.7275E-01 5.4637E-01 6.2427E-01
|
|
9.7958E-01 9.7958E-01 1.2255E+00 1.2624E+00 1.6444E+00 1.6444E+00
|
|
Non-SCF case, kpt 25 ( 0.00000 0.42857 0.42857), residuals and eigenvalues=
|
|
6.97E-09 1.79E-09 4.23E-09 4.23E-09 2.77E-09 2.61E-09 4.85E-09 4.85E-09
|
|
7.83E-09 9.42E-09 1.44E-09 1.43E-09
|
|
-1.6025E-01 1.2195E-02 1.6406E-01 1.6406E-01 5.4975E-01 6.0036E-01
|
|
1.0052E+00 1.0052E+00 1.2392E+00 1.2652E+00 1.6200E+00 1.6200E+00
|
|
Non-SCF case, kpt 26 ( 0.00000 0.46429 0.46429), residuals and eigenvalues=
|
|
6.26E-10 2.08E-09 5.91E-09 5.91E-09 8.17E-09 4.79E-09 1.69E-09 1.69E-09
|
|
6.65E-10 7.72E-10 6.65E-09 6.65E-09
|
|
-1.1989E-01 -3.3209E-02 1.5881E-01 1.5881E-01 5.5646E-01 5.8137E-01
|
|
1.0220E+00 1.0220E+00 1.2504E+00 1.2639E+00 1.6022E+00 1.6022E+00
|
|
Non-SCF case, kpt 27 ( 0.00000 0.50000 0.50000), residuals and eigenvalues=
|
|
1.36E-14 1.01E-14 1.01E-14 1.29E-14 1.18E-14 1.78E-14 1.00E-14 1.59E-14
|
|
1.78E-14 1.72E-14 1.98E-13 8.46E-14
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
Non-SCF case, kpt 28 ( 0.03571 0.50000 0.53571), residuals and eigenvalues=
|
|
5.92E-09 5.92E-09 1.89E-09 1.89E-09 6.98E-09 6.98E-09 1.50E-09 1.50E-09
|
|
4.25E-09 4.25E-09 2.86E-09 2.86E-09
|
|
-7.6183E-02 -7.6183E-02 1.5293E-01 1.5293E-01 5.7428E-01 5.7428E-01
|
|
1.0245E+00 1.0245E+00 1.2543E+00 1.2543E+00 1.5880E+00 1.5880E+00
|
|
Non-SCF case, kpt 29 ( 0.07143 0.50000 0.57143), residuals and eigenvalues=
|
|
4.93E-10 4.93E-10 6.08E-10 6.08E-10 3.85E-10 3.85E-10 2.45E-09 2.45E-09
|
|
8.29E-09 8.29E-09 2.35E-09 2.35E-09
|
|
-7.2591E-02 -7.2591E-02 1.4159E-01 1.4159E-01 5.9543E-01 5.9543E-01
|
|
1.0139E+00 1.0139E+00 1.2423E+00 1.2423E+00 1.5707E+00 1.5707E+00
|
|
Non-SCF case, kpt 30 ( 0.10714 0.50000 0.60714), residuals and eigenvalues=
|
|
1.96E-09 1.96E-09 2.87E-09 2.87E-09 1.72E-09 1.72E-09 3.34E-09 3.34E-09
|
|
4.43E-09 4.43E-09 5.29E-09 5.29E-09
|
|
-6.6929E-02 -6.6929E-02 1.2563E-01 1.2563E-01 6.2770E-01 6.2770E-01
|
|
9.9476E-01 9.9476E-01 1.2262E+00 1.2262E+00 1.5529E+00 1.5529E+00
|
|
Non-SCF case, kpt 31 ( 0.14286 0.50000 0.64286), residuals and eigenvalues=
|
|
6.42E-09 6.42E-09 9.85E-10 9.85E-10 6.00E-09 6.00E-09 3.89E-09 3.89E-09
|
|
5.42E-09 5.42E-09 1.10E-08 1.10E-08
|
|
-5.9794E-02 -5.9794E-02 1.0806E-01 1.0806E-01 6.6796E-01 6.6796E-01
|
|
9.6622E-01 9.6622E-01 1.2103E+00 1.2103E+00 1.5388E+00 1.5388E+00
|
|
Non-SCF case, kpt 32 ( 0.17857 0.50000 0.67857), residuals and eigenvalues=
|
|
8.50E-10 8.50E-10 1.72E-09 1.72E-09 1.53E-09 1.53E-09 1.25E-09 1.25E-09
|
|
5.04E-09 5.04E-09 1.34E-09 1.34E-09
|
|
-5.2283E-02 -5.2283E-02 9.1881E-02 9.1881E-02 7.1289E-01 7.1289E-01
|
|
9.2941E-01 9.2941E-01 1.1981E+00 1.1981E+00 1.5292E+00 1.5292E+00
|
|
Non-SCF case, kpt 33 ( 0.21429 0.50000 0.71429), residuals and eigenvalues=
|
|
2.37E-09 2.37E-09 7.72E-10 7.72E-10 5.97E-09 5.97E-09 7.22E-09 7.22E-09
|
|
6.90E-09 6.90E-09 4.45E-09 4.45E-09
|
|
-4.6203E-02 -4.6203E-02 8.0150E-02 8.0150E-02 7.5739E-01 7.5739E-01
|
|
8.8927E-01 8.8927E-01 1.1908E+00 1.1908E+00 1.5237E+00 1.5237E+00
|
|
Non-SCF case, kpt 34 ( 0.25000 0.50000 0.75000), residuals and eigenvalues=
|
|
3.58E-09 3.58E-09 1.57E-09 1.57E-09 4.37E-09 4.37E-09 3.37E-09 3.37E-09
|
|
1.08E-09 1.08E-09 4.90E-09 4.90E-09
|
|
-4.3794E-02 -4.3794E-02 7.5777E-02 7.5777E-02 7.8270E-01 7.8270E-01
|
|
8.6526E-01 8.6526E-01 1.1883E+00 1.1883E+00 1.5220E+00 1.5220E+00
|
|
Non-SCF case, kpt 35 ( 0.27500 0.47500 0.75000), residuals and eigenvalues=
|
|
4.50E-09 1.84E-09 2.26E-09 9.17E-10 8.70E-10 3.47E-10 2.00E-09 3.62E-09
|
|
1.23E-09 2.79E-09 5.40E-09 7.36E-09
|
|
-5.7103E-02 -3.5037E-02 6.2273E-02 9.7759E-02 7.4556E-01 7.9210E-01
|
|
8.7511E-01 8.8434E-01 1.1639E+00 1.2121E+00 1.4923E+00 1.5501E+00
|
|
Non-SCF case, kpt 36 ( 0.30000 0.45000 0.75000), residuals and eigenvalues=
|
|
2.92E-09 6.50E-10 9.10E-10 4.20E-09 3.83E-09 2.10E-09 2.58E-10 1.11E-09
|
|
1.67E-09 4.24E-09 2.74E-09 4.42E-09
|
|
-6.7472E-02 -3.4331E-02 5.1496E-02 1.2873E-01 6.9339E-01 7.9534E-01
|
|
8.9238E-01 9.2016E-01 1.1386E+00 1.2360E+00 1.4550E+00 1.5821E+00
|
|
Non-SCF case, kpt 37 ( 0.32500 0.42500 0.75000), residuals and eigenvalues=
|
|
1.58E-09 2.62E-10 4.80E-09 3.54E-09 4.12E-10 7.23E-10 9.53E-09 7.89E-09
|
|
1.52E-09 3.37E-09 5.97E-09 1.72E-08
|
|
-7.4891E-02 -3.6329E-02 4.3651E-02 1.6008E-01 6.4646E-01 7.9541E-01
|
|
9.1216E-01 9.5375E-01 1.1149E+00 1.2599E+00 1.4138E+00 1.6150E+00
|
|
Non-SCF case, kpt 38 ( 0.35000 0.40000 0.75000), residuals and eigenvalues=
|
|
8.40E-10 6.94E-09 1.80E-09 6.65E-09 1.83E-09 8.02E-09 4.80E-09 3.33E-09
|
|
5.13E-09 5.82E-09 6.01E-09 9.92E-08
|
|
-7.9346E-02 -3.8256E-02 3.8892E-02 1.8390E-01 6.1334E-01 7.9471E-01
|
|
9.2852E-01 9.7775E-01 1.0968E+00 1.2840E+00 1.3751E+00 1.6429E+00
|
|
Non-SCF case, kpt 39 ( 0.37500 0.37500 0.75000), residuals and eigenvalues=
|
|
6.65E-10 2.37E-09 2.22E-09 9.62E-09 1.97E-09 3.93E-09 2.58E-09 2.23E-09
|
|
2.45E-09 6.49E-09 3.14E-09 6.12E-09
|
|
-8.0832E-02 -3.8998E-02 3.7294E-02 1.9294E-01 6.0120E-01 7.9437E-01
|
|
9.3512E-01 9.8653E-01 1.0897E+00 1.2989E+00 1.3543E+00 1.6548E+00
|
|
Non-SCF case, kpt 40 ( 0.38889 0.38889 0.72222), residuals and eigenvalues=
|
|
1.70E-09 9.37E-09 9.72E-10 4.46E-10 5.35E-09 1.96E-09 4.86E-09 5.92E-09
|
|
6.51E-09 1.08E-09 3.97E-09 2.85E-08
|
|
-9.6816E-02 -3.4195E-02 4.3832E-02 2.0188E-01 6.0991E-01 8.3302E-01
|
|
9.1374E-01 9.7104E-01 1.0716E+00 1.3036E+00 1.3303E+00 1.6411E+00
|
|
Non-SCF case, kpt 41 ( 0.40278 0.40278 0.69444), residuals and eigenvalues=
|
|
5.90E-09 3.84E-10 3.29E-09 7.38E-10 1.55E-09 2.93E-09 1.38E-09 4.59E-10
|
|
7.89E-09 2.50E-09 1.75E-09 1.86E-08
|
|
-1.1584E-01 -4.4611E-02 7.4582E-02 2.1312E-01 6.2112E-01 8.7225E-01
|
|
8.8543E-01 9.4100E-01 1.0683E+00 1.3056E+00 1.3168E+00 1.6030E+00
|
|
Non-SCF case, kpt 42 ( 0.41667 0.41667 0.66667), residuals and eigenvalues=
|
|
4.95E-10 8.31E-09 3.06E-09 7.65E-09 1.33E-09 1.51E-09 5.23E-10 2.42E-10
|
|
1.55E-09 3.92E-09 6.91E-09 4.12E-09
|
|
-1.3328E-01 -5.9974E-02 1.1426E-01 2.2623E-01 6.3467E-01 8.5246E-01
|
|
9.0290E-01 9.0979E-01 1.0755E+00 1.3055E+00 1.3126E+00 1.5493E+00
|
|
Non-SCF case, kpt 43 ( 0.43056 0.43056 0.63889), residuals and eigenvalues=
|
|
9.42E-09 2.88E-09 9.47E-10 5.47E-09 6.20E-09 9.54E-09 3.22E-09 9.12E-09
|
|
3.24E-09 8.62E-09 9.80E-09 1.51E-08
|
|
-1.4837E-01 -7.4918E-02 1.5594E-01 2.4058E-01 6.5012E-01 8.1760E-01
|
|
8.6418E-01 9.3967E-01 1.0911E+00 1.3037E+00 1.3157E+00 1.4923E+00
|
|
Non-SCF case, kpt 44 ( 0.44444 0.44444 0.61111), residuals and eigenvalues=
|
|
4.07E-09 9.80E-09 4.87E-10 2.75E-09 2.75E-09 3.46E-09 7.93E-10 2.03E-09
|
|
2.61E-09 3.88E-09 1.62E-09 9.03E-09
|
|
-1.6085E-01 -8.7878E-02 1.9660E-01 2.5535E-01 6.6670E-01 7.8372E-01
|
|
8.2633E-01 9.5967E-01 1.1153E+00 1.3011E+00 1.3238E+00 1.4404E+00
|
|
Non-SCF case, kpt 45 ( 0.45833 0.45833 0.58333), residuals and eigenvalues=
|
|
1.38E-09 1.89E-09 5.77E-10 8.41E-10 9.10E-10 6.92E-09 4.39E-09 7.94E-09
|
|
1.99E-09 2.25E-09 2.41E-09 1.82E-09
|
|
-1.7063E-01 -9.8273E-02 2.3369E-01 2.6938E-01 6.8308E-01 7.5351E-01
|
|
7.9233E-01 9.6879E-01 1.1449E+00 1.2983E+00 1.3344E+00 1.3990E+00
|
|
Non-SCF case, kpt 46 ( 0.47222 0.47222 0.55556), residuals and eigenvalues=
|
|
5.32E-09 2.83E-09 4.86E-09 2.44E-09 1.73E-09 5.95E-09 6.29E-10 2.33E-09
|
|
2.05E-09 2.75E-09 2.89E-09 3.48E-09
|
|
-1.7764E-01 -1.0583E-01 2.6425E-01 2.8120E-01 6.9712E-01 7.2948E-01
|
|
7.6506E-01 9.7021E-01 1.1732E+00 1.2957E+00 1.3451E+00 1.3717E+00
|
|
Non-SCF case, kpt 47 ( 0.48611 0.48611 0.52778), residuals and eigenvalues=
|
|
1.56E-09 3.38E-09 7.43E-09 2.36E-09 2.17E-09 2.15E-09 3.08E-10 1.30E-09
|
|
2.18E-09 1.21E-09 6.18E-09 1.56E-09
|
|
-1.8185E-01 -1.1042E-01 2.8477E-01 2.8921E-01 7.0599E-01 7.1390E-01
|
|
7.4800E-01 9.6837E-01 1.1928E+00 1.2935E+00 1.3531E+00 1.3590E+00
|
|
Non-SCF case, kpt 48 ( 0.50000 0.50000 0.50000), residuals and eigenvalues=
|
|
1.13E-14 1.24E-14 1.17E-14 1.21E-14 1.16E-14 1.08E-14 1.87E-14 2.56E-14
|
|
2.06E-14 1.76E-14 2.33E-14 1.87E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
Non-SCF case, kpt 49 ( 0.47500 0.50000 0.52500), residuals and eigenvalues=
|
|
1.38E-09 3.84E-09 2.00E-09 2.15E-09 2.18E-09 3.76E-09 5.68E-10 1.62E-09
|
|
3.12E-09 1.46E-09 8.53E-09 1.22E-09
|
|
-1.8174E-01 -1.1029E-01 2.8425E-01 2.8893E-01 7.0628E-01 7.1372E-01
|
|
7.4854E-01 9.6846E-01 1.1923E+00 1.2935E+00 1.3533E+00 1.3589E+00
|
|
Non-SCF case, kpt 50 ( 0.45000 0.50000 0.55000), residuals and eigenvalues=
|
|
5.80E-09 3.30E-09 1.18E-09 2.70E-09 6.27E-10 2.07E-09 2.92E-09 2.07E-09
|
|
2.86E-09 4.24E-09 9.62E-09 6.42E-09
|
|
-1.7719E-01 -1.0535E-01 2.6287E-01 2.7958E-01 7.0106E-01 7.2361E-01
|
|
7.6955E-01 9.7039E-01 1.1707E+00 1.2954E+00 1.3491E+00 1.3692E+00
|
|
Non-SCF case, kpt 51 ( 0.42500 0.50000 0.57500), residuals and eigenvalues=
|
|
1.34E-09 2.29E-09 5.68E-09 3.36E-10 8.59E-10 7.09E-09 1.02E-09 6.61E-09
|
|
3.39E-09 2.78E-09 9.56E-09 2.42E-09
|
|
-1.6962E-01 -9.7192E-02 2.3244E-01 2.6421E-01 6.9608E-01 7.3273E-01
|
|
8.0582E-01 9.6938E-01 1.1382E+00 1.2955E+00 1.3496E+00 1.3911E+00
|
|
Non-SCF case, kpt 52 ( 0.40000 0.50000 0.60000), residuals and eigenvalues=
|
|
5.14E-09 9.48E-10 8.13E-10 8.02E-10 5.91E-09 5.79E-10 4.21E-09 3.30E-09
|
|
3.27E-09 8.26E-09 8.89E-09 9.49E-09
|
|
-1.5907E-01 -8.5994E-02 1.9726E-01 2.4338E-01 6.9426E-01 7.4214E-01
|
|
8.5001E-01 9.6294E-01 1.1008E+00 1.2922E+00 1.3568E+00 1.4257E+00
|
|
Non-SCF case, kpt 53 ( 0.37500 0.50000 0.62500), residuals and eigenvalues=
|
|
4.44E-10 2.99E-09 8.54E-09 1.79E-09 4.32E-09 1.47E-09 1.48E-09 5.06E-09
|
|
2.02E-09 9.55E-09 1.31E-09 2.58E-09
|
|
-1.4560E-01 -7.2066E-02 1.6049E-01 2.1807E-01 6.9742E-01 7.5280E-01
|
|
8.9287E-01 9.5085E-01 1.0673E+00 1.2852E+00 1.3705E+00 1.4696E+00
|
|
Non-SCF case, kpt 54 ( 0.35000 0.50000 0.65000), residuals and eigenvalues=
|
|
1.84E-09 6.16E-09 3.76E-10 5.61E-09 4.38E-09 3.75E-09 3.58E-09 2.33E-09
|
|
2.49E-09 9.64E-10 2.50E-09 3.79E-09
|
|
-1.2930E-01 -5.6048E-02 1.2456E-01 1.8960E-01 7.0622E-01 7.6479E-01
|
|
9.1804E-01 9.3449E-01 1.0535E+00 1.2748E+00 1.3904E+00 1.5156E+00
|
|
Non-SCF case, kpt 55 ( 0.32500 0.50000 0.67500), residuals and eigenvalues=
|
|
4.55E-09 1.66E-09 1.33E-09 2.53E-09 1.28E-09 8.49E-09 7.91E-09 6.87E-09
|
|
2.97E-09 1.90E-09 7.28E-09 1.54E-09
|
|
-1.1035E-01 -3.9479E-02 9.2018E-02 1.5945E-01 7.2048E-01 7.7753E-01
|
|
9.1049E-01 9.1564E-01 1.0739E+00 1.2606E+00 1.4163E+00 1.5524E+00
|
|
Non-SCF case, kpt 56 ( 0.30000 0.50000 0.70000), residuals and eigenvalues=
|
|
8.45E-09 5.15E-09 5.69E-10 6.53E-09 3.55E-09 1.63E-09 4.45E-09 6.14E-09
|
|
2.60E-09 1.75E-09 3.48E-09 4.04E-09
|
|
-8.9081E-02 -2.6732E-02 6.7775E-02 1.2913E-01 7.3942E-01 7.8913E-01
|
|
8.8647E-01 8.9610E-01 1.1124E+00 1.2420E+00 1.4480E+00 1.5665E+00
|
|
Non-SCF case, kpt 57 ( 0.27500 0.50000 0.72500), residuals and eigenvalues=
|
|
6.81E-09 5.96E-09 2.24E-09 4.21E-10 9.23E-10 3.85E-09 2.59E-09 4.57E-09
|
|
1.73E-09 1.58E-09 5.38E-09 9.46E-09
|
|
-6.6244E-02 -2.7397E-02 6.1613E-02 1.0034E-01 7.6145E-01 7.9373E-01
|
|
8.6684E-01 8.7801E-01 1.1526E+00 1.2181E+00 1.4844E+00 1.5532E+00
|
|
Non-SCF case, kpt 58 ( 0.25000 0.50000 0.75000), residuals and eigenvalues=
|
|
3.58E-09 3.58E-09 1.57E-09 1.57E-09 4.37E-09 4.37E-09 3.37E-09 3.37E-09
|
|
1.08E-09 1.08E-09 4.90E-09 4.90E-09
|
|
-4.3794E-02 -4.3794E-02 7.5777E-02 7.5777E-02 7.8270E-01 7.8270E-01
|
|
8.6526E-01 8.6526E-01 1.1883E+00 1.1883E+00 1.5220E+00 1.5220E+00
|
|
Non-SCF case, kpt 59 ( 0.28571 0.50000 0.78571), residuals and eigenvalues=
|
|
2.37E-09 2.37E-09 7.72E-10 7.72E-10 5.97E-09 5.97E-09 7.22E-09 7.22E-09
|
|
6.90E-09 6.90E-09 4.45E-09 4.45E-09
|
|
-4.6203E-02 -4.6203E-02 8.0150E-02 8.0150E-02 7.5739E-01 7.5739E-01
|
|
8.8927E-01 8.8927E-01 1.1908E+00 1.1908E+00 1.5237E+00 1.5237E+00
|
|
Non-SCF case, kpt 60 ( 0.32143 0.50000 0.82143), residuals and eigenvalues=
|
|
8.50E-10 8.50E-10 1.72E-09 1.72E-09 1.53E-09 1.53E-09 1.25E-09 1.25E-09
|
|
5.04E-09 5.04E-09 1.34E-09 1.34E-09
|
|
-5.2283E-02 -5.2283E-02 9.1881E-02 9.1881E-02 7.1289E-01 7.1289E-01
|
|
9.2941E-01 9.2941E-01 1.1981E+00 1.1981E+00 1.5292E+00 1.5292E+00
|
|
Non-SCF case, kpt 61 ( 0.35714 0.50000 0.85714), residuals and eigenvalues=
|
|
6.42E-09 6.42E-09 9.85E-10 9.85E-10 6.00E-09 6.00E-09 3.89E-09 3.89E-09
|
|
5.42E-09 5.42E-09 1.10E-08 1.10E-08
|
|
-5.9794E-02 -5.9794E-02 1.0806E-01 1.0806E-01 6.6796E-01 6.6796E-01
|
|
9.6622E-01 9.6622E-01 1.2103E+00 1.2103E+00 1.5388E+00 1.5388E+00
|
|
Non-SCF case, kpt 62 ( 0.39286 0.50000 0.89286), residuals and eigenvalues=
|
|
1.96E-09 1.96E-09 2.87E-09 2.87E-09 1.72E-09 1.72E-09 3.34E-09 3.34E-09
|
|
4.43E-09 4.43E-09 5.29E-09 5.29E-09
|
|
-6.6929E-02 -6.6929E-02 1.2563E-01 1.2563E-01 6.2770E-01 6.2770E-01
|
|
9.9476E-01 9.9476E-01 1.2262E+00 1.2262E+00 1.5529E+00 1.5529E+00
|
|
Non-SCF case, kpt 63 ( 0.42857 0.50000 0.92857), residuals and eigenvalues=
|
|
4.93E-10 4.93E-10 6.08E-10 6.08E-10 3.85E-10 3.85E-10 2.45E-09 2.45E-09
|
|
8.29E-09 8.29E-09 2.35E-09 2.35E-09
|
|
-7.2591E-02 -7.2591E-02 1.4159E-01 1.4159E-01 5.9543E-01 5.9543E-01
|
|
1.0139E+00 1.0139E+00 1.2423E+00 1.2423E+00 1.5707E+00 1.5707E+00
|
|
Non-SCF case, kpt 64 ( 0.46429 0.50000 0.96429), residuals and eigenvalues=
|
|
5.92E-09 5.92E-09 1.89E-09 1.89E-09 6.98E-09 6.98E-09 1.50E-09 1.50E-09
|
|
4.25E-09 4.25E-09 2.86E-09 2.86E-09
|
|
-7.6183E-02 -7.6183E-02 1.5293E-01 1.5293E-01 5.7428E-01 5.7428E-01
|
|
1.0245E+00 1.0245E+00 1.2543E+00 1.2543E+00 1.5880E+00 1.5880E+00
|
|
Non-SCF case, kpt 65 ( 0.50000 0.50000 1.00000), residuals and eigenvalues=
|
|
1.05E-14 1.18E-14 1.51E-14 1.20E-14 1.04E-14 1.79E-14 1.79E-14 1.45E-14
|
|
1.71E-14 1.84E-14 2.41E-13 1.48E-13
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
Non-SCF case, kpt 66 ( 0.47500 0.47500 0.95000), residuals and eigenvalues=
|
|
1.67E-09 8.09E-09 3.14E-09 7.91E-09 3.39E-09 1.77E-09 5.50E-09 9.45E-09
|
|
4.98E-09 3.01E-09 4.30E-09 9.33E-09
|
|
-7.6557E-02 -7.5866E-02 1.4764E-01 1.5854E-01 5.6826E-01 5.7985E-01
|
|
1.0235E+00 1.0258E+00 1.2480E+00 1.2610E+00 1.5734E+00 1.6036E+00
|
|
Non-SCF case, kpt 67 ( 0.45000 0.45000 0.90000), residuals and eigenvalues=
|
|
2.95E-09 7.32E-09 5.35E-09 3.95E-09 1.32E-09 1.85E-09 6.01E-09 4.16E-09
|
|
3.62E-09 4.73E-09 5.90E-09 2.78E-08
|
|
-7.4301E-02 -7.1239E-02 1.2294E-01 1.6298E-01 5.7244E-01 6.1544E-01
|
|
1.0108E+00 1.0199E+00 1.2195E+00 1.2672E+00 1.5238E+00 1.6223E+00
|
|
Non-SCF case, kpt 68 ( 0.42500 0.42500 0.85000), residuals and eigenvalues=
|
|
1.27E-09 3.16E-09 8.46E-09 1.33E-09 4.97E-09 1.96E-09 5.61E-10 3.23E-09
|
|
4.86E-09 4.46E-09 2.68E-09 1.45E-07
|
|
-7.1796E-02 -6.3539E-02 9.0604E-02 1.7027E-01 5.7937E-01 6.6681E-01
|
|
9.9079E-01 1.0108E+00 1.1801E+00 1.2764E+00 1.4664E+00 1.6419E+00
|
|
Non-SCF case, kpt 69 ( 0.40000 0.40000 0.80000), residuals and eigenvalues=
|
|
4.81E-09 9.16E-10 1.87E-09 3.96E-09 4.96E-09 3.47E-10 1.26E-09 9.12E-09
|
|
6.04E-09 8.24E-09 5.50E-09 5.95E-08
|
|
-7.2000E-02 -5.2784E-02 5.8953E-02 1.8032E-01 5.8899E-01 7.2795E-01
|
|
9.6500E-01 9.9942E-01 1.1356E+00 1.2875E+00 1.4089E+00 1.6539E+00
|
|
Non-SCF case, kpt 70 ( 0.37500 0.37500 0.75000), residuals and eigenvalues=
|
|
6.65E-10 2.37E-09 2.22E-09 9.62E-09 1.97E-09 3.93E-09 2.58E-09 2.23E-09
|
|
2.45E-09 6.49E-09 3.14E-09 6.12E-09
|
|
-8.0832E-02 -3.8998E-02 3.7294E-02 1.9294E-01 6.0120E-01 7.9437E-01
|
|
9.3512E-01 9.8653E-01 1.0897E+00 1.2989E+00 1.3543E+00 1.6548E+00
|
|
Non-SCF case, kpt 71 ( 0.35000 0.35000 0.70000), residuals and eigenvalues=
|
|
2.14E-09 2.18E-09 7.13E-10 5.23E-10 4.30E-09 1.62E-09 4.17E-09 3.00E-09
|
|
2.26E-09 2.13E-09 1.32E-09 4.75E-09
|
|
-1.0291E-01 -2.2214E-02 3.2169E-02 2.0791E-01 6.1581E-01 8.6179E-01
|
|
9.0267E-01 9.7285E-01 1.0455E+00 1.3040E+00 1.3092E+00 1.6470E+00
|
|
Non-SCF case, kpt 72 ( 0.32500 0.32500 0.65000), residuals and eigenvalues=
|
|
5.33E-09 4.40E-09 3.19E-09 1.19E-09 1.92E-09 5.83E-09 4.96E-09 5.60E-09
|
|
5.15E-09 6.37E-10 2.18E-09 7.00E-09
|
|
-1.3445E-01 -2.4700E-03 4.0892E-02 2.2490E-01 6.3254E-01 8.6893E-01
|
|
9.2093E-01 9.5902E-01 1.0103E+00 1.2588E+00 1.3170E+00 1.6355E+00
|
|
Non-SCF case, kpt 73 ( 0.30000 0.30000 0.60000), residuals and eigenvalues=
|
|
1.87E-09 3.44E-09 5.99E-09 8.19E-09 2.04E-09 3.78E-09 2.25E-09 2.07E-09
|
|
4.14E-09 7.05E-09 5.25E-09 2.68E-07
|
|
-1.6940E-01 2.0171E-02 5.8011E-02 2.4350E-01 6.5090E-01 8.3498E-01
|
|
9.3055E-01 9.4555E-01 1.0226E+00 1.2194E+00 1.3208E+00 1.6253E+00
|
|
Non-SCF case, kpt 74 ( 0.27500 0.27500 0.55000), residuals and eigenvalues=
|
|
9.96E-10 2.42E-09 4.22E-09 8.22E-10 7.19E-09 5.10E-09 5.64E-09 1.67E-09
|
|
8.22E-09 8.30E-09 4.49E-09 5.50E-07
|
|
-2.0437E-01 4.5648E-02 8.0479E-02 2.6324E-01 6.7011E-01 8.0175E-01
|
|
8.9796E-01 9.3309E-01 1.0717E+00 1.1866E+00 1.3196E+00 1.6202E+00
|
|
Non-SCF case, kpt 75 ( 0.25000 0.25000 0.50000), residuals and eigenvalues=
|
|
5.35E-10 1.18E-09 2.19E-09 2.45E-09 9.22E-09 9.40E-09 3.11E-09 1.67E-09
|
|
8.33E-09 8.17E-09 3.46E-09 5.22E-06
|
|
-2.3780E-01 7.3854E-02 1.0683E-01 2.8354E-01 6.8893E-01 7.6988E-01
|
|
8.6080E-01 9.2245E-01 1.1158E+00 1.1609E+00 1.3129E+00 1.6208E+00
|
|
Non-SCF case, kpt 76 ( 0.22500 0.22500 0.45000), residuals and eigenvalues=
|
|
5.11E-10 3.80E-09 9.78E-10 4.01E-09 7.53E-09 3.16E-10 3.15E-09 7.43E-10
|
|
5.00E-09 7.90E-10 2.88E-09 1.76E-04
|
|
-2.6890E-01 1.0468E-01 1.3628E-01 3.0376E-01 7.0547E-01 7.3996E-01
|
|
8.2456E-01 9.1478E-01 1.1430E+00 1.1468E+00 1.3009E+00 1.6222E+00
|
|
Non-SCF case, kpt 77 ( 0.20000 0.20000 0.40000), residuals and eigenvalues=
|
|
2.31E-09 2.32E-09 7.37E-09 3.93E-09 3.50E-09 4.87E-09 1.38E-09 3.54E-09
|
|
1.34E-09 2.23E-09 2.76E-09 1.59E-04
|
|
-2.9724E-01 1.3796E-01 1.6823E-01 3.2318E-01 7.1236E-01 7.1715E-01
|
|
7.9010E-01 9.1128E-01 1.1336E+00 1.1633E+00 1.2853E+00 1.6122E+00
|
|
Non-SCF case, kpt 78 ( 0.17500 0.17500 0.35000), residuals and eigenvalues=
|
|
1.29E-09 2.06E-09 6.79E-09 3.29E-09 2.57E-09 4.63E-10 6.25E-09 2.35E-09
|
|
9.10E-09 7.28E-09 1.61E-09 9.96E-05
|
|
-3.2256E-01 1.7345E-01 2.0216E-01 3.4114E-01 6.8741E-01 7.2144E-01
|
|
7.5763E-01 9.1257E-01 1.1333E+00 1.1675E+00 1.2691E+00 1.5839E+00
|
|
Non-SCF case, kpt 79 ( 0.15000 0.15000 0.30000), residuals and eigenvalues=
|
|
9.51E-09 1.00E-09 1.83E-09 2.37E-09 3.70E-09 5.64E-09 1.74E-09 1.64E-09
|
|
5.49E-09 1.32E-09 5.18E-09 1.77E-05
|
|
-3.4471E-01 2.1081E-01 2.3745E-01 3.5706E-01 6.6540E-01 7.1693E-01
|
|
7.2706E-01 9.1737E-01 1.1425E+00 1.1626E+00 1.2567E+00 1.5444E+00
|
|
Non-SCF case, kpt 80 ( 0.12500 0.12500 0.25000), residuals and eigenvalues=
|
|
6.61E-09 4.82E-10 1.21E-09 1.45E-09 4.85E-09 2.89E-09 7.00E-10 6.48E-10
|
|
2.70E-09 3.58E-09 6.00E-09 3.16E-05
|
|
-3.6358E-01 2.4955E-01 2.7333E-01 3.7052E-01 6.4649E-01 6.9826E-01
|
|
7.0395E-01 9.2258E-01 1.1519E+00 1.1616E+00 1.2532E+00 1.5041E+00
|
|
Non-SCF case, kpt 81 ( 0.10000 0.10000 0.20000), residuals and eigenvalues=
|
|
2.11E-09 4.78E-09 5.96E-09 6.31E-09 1.22E-09 2.12E-09 3.12E-09 6.69E-09
|
|
1.47E-09 8.87E-09 4.00E-09 9.12E-05
|
|
-3.7909E-01 2.8886E-01 3.0874E-01 3.8132E-01 6.3083E-01 6.7121E-01
|
|
6.8398E-01 9.2530E-01 1.1380E+00 1.1906E+00 1.2621E+00 1.4683E+00
|
|
Non-SCF case, kpt 82 ( 0.07500 0.07500 0.15000), residuals and eigenvalues=
|
|
4.73E-09 1.64E-09 1.82E-09 1.57E-09 4.00E-09 1.50E-09 9.50E-09 4.12E-09
|
|
3.12E-09 2.55E-09 1.59E-08 2.42E-04
|
|
-3.9119E-01 3.2732E-01 3.4213E-01 3.8946E-01 6.1855E-01 6.4623E-01
|
|
6.5924E-01 9.2480E-01 1.1235E+00 1.2291E+00 1.2844E+00 1.4395E+00
|
|
Non-SCF case, kpt 83 ( 0.05000 0.05000 0.10000), residuals and eigenvalues=
|
|
7.55E-09 7.58E-09 4.47E-09 4.28E-09 4.54E-09 4.91E-09 2.57E-09 6.66E-09
|
|
2.72E-09 2.51E-09 5.48E-08 4.09E-04
|
|
-3.9986E-01 3.6233E-01 3.7104E-01 3.9506E-01 6.0971E-01 6.2449E-01
|
|
6.3315E-01 9.2244E-01 1.1109E+00 1.2768E+00 1.3174E+00 1.4190E+00
|
|
Non-SCF case, kpt 84 ( 0.02500 0.02500 0.05000), residuals and eigenvalues=
|
|
3.83E-10 1.46E-09 6.19E-09 8.37E-09 4.81E-09 2.77E-09 2.95E-10 9.33E-09
|
|
1.26E-09 9.47E-09 4.56E-08 1.28E-04
|
|
-4.0507E-01 3.8895E-01 3.9170E-01 3.9835E-01 6.0439E-01 6.0865E-01
|
|
6.1150E-01 9.2014E-01 1.1023E+00 1.3329E+00 1.3568E+00 1.4066E+00
|
|
Non-SCF case, kpt 85 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.36E-15 7.49E-15 1.62E-14 8.30E-15 1.61E-14 1.28E-14 8.27E-15 1.03E-14
|
|
1.28E-14 9.47E-09 4.22E-06 3.31E-14
|
|
-4.0681E-01 3.9943E-01 3.9943E-01 3.9943E-01 6.0260E-01 6.0260E-01
|
|
6.0260E-01 9.1923E-01 1.0993E+00 1.3925E+00 1.3925E+00 1.4021E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 12, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.991E-09, diffor: 0.000E+00, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 33.223E-10; max= 99.913E-10
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS12_EIG
|
|
Eigenvalues (hartree) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.4583 0.0000 0.0000 (reduced coord)
|
|
-0.20096 -0.09127 0.29321 0.29321 0.70843 0.70843 0.74185 0.96702
|
|
1.19516 1.29724 1.34469 1.34469
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.4167 0.0000 0.0000 (reduced coord)
|
|
-0.23215 -0.05117 0.29666 0.29666 0.70803 0.70803 0.73925 0.96619
|
|
1.18491 1.30786 1.31699 1.31699
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.3750 0.0000 0.0000 (reduced coord)
|
|
-0.26362 -0.00497 0.30236 0.30236 0.70660 0.70660 0.73482 0.96426
|
|
1.17398 1.28440 1.28440 1.31881
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.3333 0.0000 0.0000 (reduced coord)
|
|
-0.29285 0.04456 0.31026 0.31026 0.70313 0.70313 0.72835 0.96070
|
|
1.16513 1.25499 1.25499 1.32638
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.2917 0.0000 0.0000 (reduced coord)
|
|
-0.31913 0.09634 0.32023 0.32023 0.69648 0.69648 0.71960 0.95540
|
|
1.15876 1.23360 1.23360 1.32981
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.34215 0.14960 0.33207 0.33207 0.68591 0.68591 0.70811 0.94864
|
|
1.15338 1.22307 1.22307 1.33090
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.2083 0.0000 0.0000 (reduced coord)
|
|
-0.36179 0.20345 0.34542 0.34542 0.67142 0.67142 0.69347 0.94124
|
|
1.14641 1.22472 1.22472 1.33380
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.1667 0.0000 0.0000 (reduced coord)
|
|
-0.37794 0.25665 0.35971 0.35971 0.65401 0.65401 0.67537 0.93406
|
|
1.13615 1.23859 1.23859 1.34235
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.1250 0.0000 0.0000 (reduced coord)
|
|
-0.39054 0.30738 0.37401 0.37401 0.63566 0.63566 0.65402 0.92786
|
|
1.12345 1.26392 1.26392 1.35757
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.0833 0.0000 0.0000 (reduced coord)
|
|
-0.39957 0.35250 0.38681 0.38681 0.61898 0.61898 0.63109 0.92314
|
|
1.11119 1.29954 1.29954 1.37695
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.0417 0.0000 0.0000 (reduced coord)
|
|
-0.40500 0.38623 0.39601 0.39601 0.60702 0.60702 0.61115 0.92022
|
|
1.10244 1.34421 1.34421 1.39459
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39254 1.40208
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0357 0.0357 (reduced coord)
|
|
-0.40504 0.39166 0.39166 0.39526 0.60120 0.61187 0.61187 0.92005
|
|
1.10241 1.31803 1.39479 1.40625
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0714 0.0714 (reduced coord)
|
|
-0.39972 0.37185 0.37185 0.38311 0.59708 0.63616 0.63616 0.92075
|
|
1.11150 1.24468 1.40151 1.41874
|
|
kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1071 0.1071 (reduced coord)
|
|
-0.39087 0.34595 0.34595 0.36379 0.59080 0.66944 0.66944 0.91582
|
|
1.12576 1.18552 1.41271 1.43943
|
|
kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1429 0.1429 (reduced coord)
|
|
-0.37851 0.31807 0.31807 0.33835 0.58310 0.70755 0.70755 0.89756
|
|
1.14401 1.14872 1.42839 1.46806
|
|
kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1786 0.1786 (reduced coord)
|
|
-0.36268 0.29040 0.29040 0.30776 0.57471 0.74806 0.74806 0.86323
|
|
1.13649 1.16481 1.44856 1.50409
|
|
kpt# 19, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2143 0.2143 (reduced coord)
|
|
-0.34340 0.26418 0.26418 0.27286 0.56639 0.78959 0.78959 0.81893
|
|
1.14178 1.18656 1.47322 1.54648
|
|
kpt# 20, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2500 0.2500 (reduced coord)
|
|
-0.32074 0.23439 0.24013 0.24013 0.55883 0.77230 0.83118 0.83118
|
|
1.15607 1.20780 1.50235 1.59288
|
|
kpt# 21, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2857 0.2857 (reduced coord)
|
|
-0.29478 0.19299 0.21870 0.21870 0.55259 0.72794 0.87201 0.87201
|
|
1.17387 1.22702 1.63752 1.63752
|
|
kpt# 22, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3214 0.3214 (reduced coord)
|
|
-0.26560 0.14937 0.20020 0.20020 0.54817 0.68804 0.91119 0.91119
|
|
1.19230 1.24303 1.66666 1.66666
|
|
kpt# 23, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3571 0.3571 (reduced coord)
|
|
-0.23334 0.10419 0.18484 0.18484 0.54597 0.65343 0.94756 0.94756
|
|
1.20976 1.25498 1.66578 1.66578
|
|
kpt# 24, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3929 0.3929 (reduced coord)
|
|
-0.19815 0.05822 0.17275 0.17275 0.54637 0.62427 0.97958 0.97958
|
|
1.22554 1.26235 1.64442 1.64442
|
|
kpt# 25, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4286 0.4286 (reduced coord)
|
|
-0.16025 0.01220 0.16406 0.16406 0.54975 0.60036 1.00520 1.00520
|
|
1.23922 1.26521 1.62001 1.62001
|
|
kpt# 26, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4643 0.4643 (reduced coord)
|
|
-0.11989 -0.03321 0.15881 0.15881 0.55646 0.58137 1.02199 1.02199
|
|
1.25042 1.26387 1.60221 1.60221
|
|
kpt# 27, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
kpt# 28, nband= 12, wtk= 1.00000, kpt= 0.0357 0.5000 0.5357 (reduced coord)
|
|
-0.07618 -0.07618 0.15293 0.15293 0.57428 0.57428 1.02450 1.02450
|
|
1.25435 1.25435 1.58800 1.58800
|
|
kpt# 29, nband= 12, wtk= 1.00000, kpt= 0.0714 0.5000 0.5714 (reduced coord)
|
|
-0.07259 -0.07259 0.14159 0.14159 0.59543 0.59543 1.01387 1.01387
|
|
1.24231 1.24231 1.57072 1.57072
|
|
kpt# 30, nband= 12, wtk= 1.00000, kpt= 0.1071 0.5000 0.6071 (reduced coord)
|
|
-0.06693 -0.06693 0.12563 0.12563 0.62770 0.62770 0.99476 0.99476
|
|
1.22617 1.22617 1.55289 1.55289
|
|
kpt# 31, nband= 12, wtk= 1.00000, kpt= 0.1429 0.5000 0.6429 (reduced coord)
|
|
-0.05979 -0.05979 0.10806 0.10806 0.66796 0.66796 0.96622 0.96622
|
|
1.21033 1.21033 1.53876 1.53876
|
|
kpt# 32, nband= 12, wtk= 1.00000, kpt= 0.1786 0.5000 0.6786 (reduced coord)
|
|
-0.05228 -0.05228 0.09188 0.09188 0.71289 0.71289 0.92941 0.92941
|
|
1.19812 1.19812 1.52917 1.52917
|
|
kpt# 33, nband= 12, wtk= 1.00000, kpt= 0.2143 0.5000 0.7143 (reduced coord)
|
|
-0.04620 -0.04620 0.08015 0.08015 0.75739 0.75739 0.88927 0.88927
|
|
1.19077 1.19077 1.52372 1.52372
|
|
kpt# 34, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-0.04379 -0.04379 0.07578 0.07578 0.78270 0.78270 0.86526 0.86526
|
|
1.18834 1.18834 1.52196 1.52196
|
|
kpt# 35, nband= 12, wtk= 1.00000, kpt= 0.2750 0.4750 0.7500 (reduced coord)
|
|
-0.05710 -0.03504 0.06227 0.09776 0.74556 0.79210 0.87511 0.88434
|
|
1.16394 1.21206 1.49229 1.55007
|
|
kpt# 36, nband= 12, wtk= 1.00000, kpt= 0.3000 0.4500 0.7500 (reduced coord)
|
|
-0.06747 -0.03433 0.05150 0.12873 0.69339 0.79534 0.89238 0.92016
|
|
1.13861 1.23598 1.45503 1.58207
|
|
kpt# 37, nband= 12, wtk= 1.00000, kpt= 0.3250 0.4250 0.7500 (reduced coord)
|
|
-0.07489 -0.03633 0.04365 0.16008 0.64646 0.79541 0.91216 0.95375
|
|
1.11493 1.25993 1.41383 1.61499
|
|
kpt# 38, nband= 12, wtk= 1.00000, kpt= 0.3500 0.4000 0.7500 (reduced coord)
|
|
-0.07935 -0.03826 0.03889 0.18390 0.61334 0.79471 0.92852 0.97775
|
|
1.09683 1.28396 1.37509 1.64290
|
|
kpt# 39, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-0.08083 -0.03900 0.03729 0.19294 0.60120 0.79437 0.93512 0.98653
|
|
1.08972 1.29889 1.35432 1.65480
|
|
kpt# 40, nband= 12, wtk= 1.00000, kpt= 0.3889 0.3889 0.7222 (reduced coord)
|
|
-0.09682 -0.03420 0.04383 0.20188 0.60991 0.83302 0.91374 0.97104
|
|
1.07165 1.30357 1.33031 1.64115
|
|
kpt# 41, nband= 12, wtk= 1.00000, kpt= 0.4028 0.4028 0.6944 (reduced coord)
|
|
-0.11584 -0.04461 0.07458 0.21312 0.62112 0.87225 0.88543 0.94100
|
|
1.06834 1.30561 1.31679 1.60303
|
|
kpt# 42, nband= 12, wtk= 1.00000, kpt= 0.4167 0.4167 0.6667 (reduced coord)
|
|
-0.13328 -0.05997 0.11426 0.22623 0.63467 0.85246 0.90290 0.90979
|
|
1.07547 1.30549 1.31260 1.54928
|
|
kpt# 43, nband= 12, wtk= 1.00000, kpt= 0.4306 0.4306 0.6389 (reduced coord)
|
|
-0.14837 -0.07492 0.15594 0.24058 0.65012 0.81760 0.86418 0.93967
|
|
1.09111 1.30372 1.31569 1.49227
|
|
kpt# 44, nband= 12, wtk= 1.00000, kpt= 0.4444 0.4444 0.6111 (reduced coord)
|
|
-0.16085 -0.08788 0.19660 0.25535 0.66670 0.78372 0.82633 0.95967
|
|
1.11525 1.30114 1.32376 1.44039
|
|
kpt# 45, nband= 12, wtk= 1.00000, kpt= 0.4583 0.4583 0.5833 (reduced coord)
|
|
-0.17063 -0.09827 0.23369 0.26938 0.68308 0.75351 0.79233 0.96879
|
|
1.14488 1.29832 1.33441 1.39902
|
|
kpt# 46, nband= 12, wtk= 1.00000, kpt= 0.4722 0.4722 0.5556 (reduced coord)
|
|
-0.17764 -0.10583 0.26425 0.28120 0.69712 0.72948 0.76506 0.97021
|
|
1.17317 1.29567 1.34511 1.37171
|
|
kpt# 47, nband= 12, wtk= 1.00000, kpt= 0.4861 0.4861 0.5278 (reduced coord)
|
|
-0.18185 -0.11042 0.28477 0.28921 0.70599 0.71390 0.74800 0.96837
|
|
1.19283 1.29347 1.35314 1.35903
|
|
kpt# 48, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
kpt# 49, nband= 12, wtk= 1.00000, kpt= 0.4750 0.5000 0.5250 (reduced coord)
|
|
-0.18174 -0.11029 0.28425 0.28893 0.70628 0.71372 0.74854 0.96846
|
|
1.19228 1.29353 1.35330 1.35892
|
|
kpt# 50, nband= 12, wtk= 1.00000, kpt= 0.4500 0.5000 0.5500 (reduced coord)
|
|
-0.17719 -0.10535 0.26287 0.27958 0.70106 0.72361 0.76955 0.97039
|
|
1.17074 1.29543 1.34909 1.36922
|
|
kpt# 51, nband= 12, wtk= 1.00000, kpt= 0.4250 0.5000 0.5750 (reduced coord)
|
|
-0.16962 -0.09719 0.23244 0.26421 0.69608 0.73273 0.80582 0.96938
|
|
1.13817 1.29552 1.34962 1.39112
|
|
kpt# 52, nband= 12, wtk= 1.00000, kpt= 0.4000 0.5000 0.6000 (reduced coord)
|
|
-0.15907 -0.08599 0.19726 0.24338 0.69426 0.74214 0.85001 0.96294
|
|
1.10078 1.29218 1.35685 1.42573
|
|
kpt# 53, nband= 12, wtk= 1.00000, kpt= 0.3750 0.5000 0.6250 (reduced coord)
|
|
-0.14560 -0.07207 0.16049 0.21807 0.69742 0.75280 0.89287 0.95085
|
|
1.06726 1.28523 1.37055 1.46962
|
|
kpt# 54, nband= 12, wtk= 1.00000, kpt= 0.3500 0.5000 0.6500 (reduced coord)
|
|
-0.12930 -0.05605 0.12456 0.18960 0.70622 0.76479 0.91804 0.93449
|
|
1.05350 1.27483 1.39037 1.51560
|
|
kpt# 55, nband= 12, wtk= 1.00000, kpt= 0.3250 0.5000 0.6750 (reduced coord)
|
|
-0.11035 -0.03948 0.09202 0.15945 0.72048 0.77753 0.91049 0.91564
|
|
1.07391 1.26061 1.41626 1.55238
|
|
kpt# 56, nband= 12, wtk= 1.00000, kpt= 0.3000 0.5000 0.7000 (reduced coord)
|
|
-0.08908 -0.02673 0.06777 0.12913 0.73942 0.78913 0.88647 0.89610
|
|
1.11244 1.24195 1.44802 1.56646
|
|
kpt# 57, nband= 12, wtk= 1.00000, kpt= 0.2750 0.5000 0.7250 (reduced coord)
|
|
-0.06624 -0.02740 0.06161 0.10034 0.76145 0.79373 0.86684 0.87801
|
|
1.15259 1.21813 1.48444 1.55322
|
|
kpt# 58, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-0.04379 -0.04379 0.07578 0.07578 0.78270 0.78270 0.86526 0.86526
|
|
1.18834 1.18834 1.52196 1.52196
|
|
kpt# 59, nband= 12, wtk= 1.00000, kpt= 0.2857 0.5000 0.7857 (reduced coord)
|
|
-0.04620 -0.04620 0.08015 0.08015 0.75739 0.75739 0.88927 0.88927
|
|
1.19077 1.19077 1.52372 1.52372
|
|
kpt# 60, nband= 12, wtk= 1.00000, kpt= 0.3214 0.5000 0.8214 (reduced coord)
|
|
-0.05228 -0.05228 0.09188 0.09188 0.71289 0.71289 0.92941 0.92941
|
|
1.19812 1.19812 1.52917 1.52917
|
|
kpt# 61, nband= 12, wtk= 1.00000, kpt= 0.3571 0.5000 0.8571 (reduced coord)
|
|
-0.05979 -0.05979 0.10806 0.10806 0.66796 0.66796 0.96622 0.96622
|
|
1.21033 1.21033 1.53876 1.53876
|
|
kpt# 62, nband= 12, wtk= 1.00000, kpt= 0.3929 0.5000 0.8929 (reduced coord)
|
|
-0.06693 -0.06693 0.12563 0.12563 0.62770 0.62770 0.99476 0.99476
|
|
1.22617 1.22617 1.55289 1.55289
|
|
kpt# 63, nband= 12, wtk= 1.00000, kpt= 0.4286 0.5000 0.9286 (reduced coord)
|
|
-0.07259 -0.07259 0.14159 0.14159 0.59543 0.59543 1.01387 1.01387
|
|
1.24231 1.24231 1.57072 1.57072
|
|
kpt# 64, nband= 12, wtk= 1.00000, kpt= 0.4643 0.5000 0.9643 (reduced coord)
|
|
-0.07618 -0.07618 0.15293 0.15293 0.57428 0.57428 1.02450 1.02450
|
|
1.25435 1.25435 1.58800 1.58800
|
|
kpt# 65, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 1.0000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
kpt# 66, nband= 12, wtk= 1.00000, kpt= 0.4750 0.4750 0.9500 (reduced coord)
|
|
-0.07656 -0.07587 0.14764 0.15854 0.56826 0.57985 1.02349 1.02580
|
|
1.24805 1.26096 1.57340 1.60359
|
|
kpt# 67, nband= 12, wtk= 1.00000, kpt= 0.4500 0.4500 0.9000 (reduced coord)
|
|
-0.07430 -0.07124 0.12294 0.16298 0.57244 0.61544 1.01078 1.01989
|
|
1.21949 1.26717 1.52379 1.62232
|
|
kpt# 68, nband= 12, wtk= 1.00000, kpt= 0.4250 0.4250 0.8500 (reduced coord)
|
|
-0.07180 -0.06354 0.09060 0.17027 0.57937 0.66681 0.99079 1.01080
|
|
1.18010 1.27644 1.46640 1.64195
|
|
kpt# 69, nband= 12, wtk= 1.00000, kpt= 0.4000 0.4000 0.8000 (reduced coord)
|
|
-0.07200 -0.05278 0.05895 0.18032 0.58899 0.72795 0.96500 0.99942
|
|
1.13562 1.28747 1.40894 1.65388
|
|
kpt# 70, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-0.08083 -0.03900 0.03729 0.19294 0.60120 0.79437 0.93512 0.98653
|
|
1.08972 1.29889 1.35432 1.65480
|
|
kpt# 71, nband= 12, wtk= 1.00000, kpt= 0.3500 0.3500 0.7000 (reduced coord)
|
|
-0.10291 -0.02221 0.03217 0.20791 0.61581 0.86179 0.90267 0.97285
|
|
1.04546 1.30398 1.30919 1.64697
|
|
kpt# 72, nband= 12, wtk= 1.00000, kpt= 0.3250 0.3250 0.6500 (reduced coord)
|
|
-0.13445 -0.00247 0.04089 0.22490 0.63254 0.86893 0.92093 0.95902
|
|
1.01027 1.25879 1.31699 1.63546
|
|
kpt# 73, nband= 12, wtk= 1.00000, kpt= 0.3000 0.3000 0.6000 (reduced coord)
|
|
-0.16940 0.02017 0.05801 0.24350 0.65090 0.83498 0.93055 0.94555
|
|
1.02261 1.21944 1.32081 1.62528
|
|
kpt# 74, nband= 12, wtk= 1.00000, kpt= 0.2750 0.2750 0.5500 (reduced coord)
|
|
-0.20437 0.04565 0.08048 0.26324 0.67011 0.80175 0.89796 0.93309
|
|
1.07169 1.18658 1.31962 1.62015
|
|
kpt# 75, nband= 12, wtk= 1.00000, kpt= 0.2500 0.2500 0.5000 (reduced coord)
|
|
-0.23780 0.07385 0.10683 0.28354 0.68893 0.76988 0.86080 0.92245
|
|
1.11584 1.16087 1.31286 1.62085
|
|
kpt# 76, nband= 12, wtk= 1.00000, kpt= 0.2250 0.2250 0.4500 (reduced coord)
|
|
-0.26890 0.10468 0.13628 0.30376 0.70547 0.73996 0.82456 0.91478
|
|
1.14298 1.14678 1.30091 1.62217
|
|
kpt# 77, nband= 12, wtk= 1.00000, kpt= 0.2000 0.2000 0.4000 (reduced coord)
|
|
-0.29724 0.13796 0.16823 0.32318 0.71236 0.71715 0.79010 0.91128
|
|
1.13357 1.16331 1.28531 1.61216
|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.1750 0.1750 0.3500 (reduced coord)
|
|
-0.32256 0.17345 0.20216 0.34114 0.68741 0.72144 0.75763 0.91257
|
|
1.13327 1.16751 1.26912 1.58394
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.1500 0.1500 0.3000 (reduced coord)
|
|
-0.34471 0.21081 0.23745 0.35706 0.66540 0.71693 0.72706 0.91737
|
|
1.14254 1.16264 1.25675 1.54436
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
|
|
-0.36358 0.24955 0.27333 0.37052 0.64649 0.69826 0.70395 0.92258
|
|
1.15186 1.16164 1.25317 1.50407
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.1000 0.1000 0.2000 (reduced coord)
|
|
-0.37909 0.28886 0.30874 0.38132 0.63083 0.67121 0.68398 0.92530
|
|
1.13797 1.19059 1.26214 1.46826
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.0750 0.0750 0.1500 (reduced coord)
|
|
-0.39119 0.32732 0.34213 0.38946 0.61855 0.64623 0.65924 0.92480
|
|
1.12350 1.22912 1.28437 1.43954
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.0500 0.0500 0.1000 (reduced coord)
|
|
-0.39986 0.36233 0.37104 0.39506 0.60971 0.62449 0.63315 0.92244
|
|
1.11090 1.27678 1.31743 1.41900
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.0250 0.0250 0.0500 (reduced coord)
|
|
-0.40507 0.38895 0.39170 0.39835 0.60439 0.60865 0.61150 0.92014
|
|
1.10233 1.33295 1.35678 1.40660
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39254 1.40208
|
|
Eigenvalues ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.4583 0.0000 0.0000 (reduced coord)
|
|
-5.46827 -2.48354 7.97868 7.97868 19.27732 19.27732 20.18676 26.31401
|
|
32.52204 35.29957 36.59097 36.59097
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.4167 0.0000 0.0000 (reduced coord)
|
|
-6.31705 -1.39230 8.07245 8.07245 19.26654 19.26654 20.11604 26.29138
|
|
32.24303 35.58874 35.83720 35.83720
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.3750 0.0000 0.0000 (reduced coord)
|
|
-7.17355 -0.13525 8.22771 8.22771 19.22746 19.22746 19.99547 26.23894
|
|
31.94572 34.95026 34.95026 35.88659
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.3333 0.0000 0.0000 (reduced coord)
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|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
|
|
-9.89338 6.79070 7.43774 10.08239 17.59187 19.00065 19.15544 25.10481
|
|
31.34379 31.60988 34.10058 40.92781
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.1000 0.1000 0.2000 (reduced coord)
|
|
-10.31544 7.86016 8.40135 10.37629 17.16578 18.26444 18.61197 25.17879
|
|
30.96575 32.39755 34.34461 39.95348
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.0750 0.0750 0.1500 (reduced coord)
|
|
-10.64487 8.90673 9.30971 10.59780 16.83173 17.58482 17.93873 25.16502
|
|
30.57207 33.44612 34.94958 39.17189
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.0500 0.0500 0.1000 (reduced coord)
|
|
-10.88078 9.85960 10.09641 10.75026 16.59112 16.99312 17.22887 25.10087
|
|
30.22913 34.74299 35.84907 38.61300
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.0250 0.0250 0.0500 (reduced coord)
|
|
-11.02254 10.58390 10.65858 10.83964 16.44629 16.56231 16.63975 25.03835
|
|
29.99586 36.27138 36.91978 38.27560
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86906 10.86906 10.86906 16.39757 16.39757 16.39757 25.01359
|
|
29.91320 37.89255 37.89302 38.15260
|
|
|
|
================================================================================
|
|
== DATASET 13 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 13, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 11.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file teph_tdep_legacy_4o_DS11_WFK.nc
|
|
|
|
================================================================================
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS13_EIG
|
|
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.36E-15 7.49E-15 1.62E-14 8.30E-15 1.61E-14 1.28E-14 8.27E-15 1.03E-14
|
|
1.28E-14 9.47E-09 4.22E-06 3.31E-14
|
|
-4.0681E-01 3.9943E-01 3.9943E-01 3.9943E-01 6.0260E-01 6.0260E-01
|
|
6.0260E-01 9.1923E-01 1.0993E+00 1.3925E+00 1.3925E+00 1.4021E+00
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 13, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.473E-09, diffor: 0.000E+00, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.842E-11; max= 94.726E-10
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS13_EIG
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39254 1.40208
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86906 10.86906 10.86906 16.39757 16.39757 16.39757 25.01359
|
|
29.91320 37.89255 37.89302 38.15260
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 14 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 14, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
|
|
|
|
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 13.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 2 ipert= 1
|
|
3) idir= 3 ipert= 1
|
|
4) idir= 1 ipert= 2
|
|
5) idir= 2 ipert= 2
|
|
6) idir= 3 ipert= 2
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 14, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 14.082200553577 -3.946E+02 3.642E+00 1.222E+03
|
|
ETOT 2 13.613091046025 -4.691E-01 2.938E-03 3.032E+01
|
|
ETOT 3 13.598475872567 -1.462E-02 4.163E-03 2.281E-01
|
|
ETOT 4 13.598384175892 -9.170E-05 1.751E-05 2.361E-03
|
|
ETOT 5 13.598384486053 3.102E-07 8.814E-05 2.056E-03
|
|
ETOT 6 13.598382999780 -1.486E-06 2.879E-07 1.474E-06
|
|
ETOT 7 13.598382999045 -7.350E-10 1.302E-06 6.772E-09
|
|
ETOT 8 13.598382999042 -2.785E-12 9.441E-09 4.169E-11
|
|
|
|
At SCF step 8 max residual= 9.44E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 45.796E-10; max= 94.415E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.77344688E+02 eigvalue= -1.17267175E+01 local= -1.27725828E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.37355665E+02 Hartree= 2.60397974E+01 xc= -8.86202350E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.37128937E+01 enl0= 1.16322106E+02 enl1= -6.52853770E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.95104519E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730977E+01 fr.nonlo= 3.36992583E+02 Ewald= 2.00810916E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717694E+00 frxc 2 = 8.46330750E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1359838300E+02 Ha. Also 2DEtotal= 0.370030819662E+03 eV
|
|
(2DErelax= -3.9510451939E+02 Ha. 2DEnonrelax= 4.0870290239E+02 Ha)
|
|
( non-var. 2DEtotal : 1.3598184801E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 14, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 14.077880095377 -3.946E+02 3.738E+00 1.220E+03
|
|
ETOT 2 13.614797516045 -4.631E-01 2.939E-03 2.989E+01
|
|
ETOT 3 13.600390180321 -1.441E-02 9.751E-03 2.342E-01
|
|
ETOT 4 13.600298926284 -9.125E-05 9.074E-05 8.829E-03
|
|
ETOT 5 13.600298213370 -7.129E-07 1.743E-04 7.124E-03
|
|
ETOT 6 13.600293029205 -5.184E-06 7.449E-07 7.927E-07
|
|
ETOT 7 13.600293028924 -2.811E-10 1.815E-06 5.059E-09
|
|
ETOT 8 13.600293028922 -2.046E-12 1.311E-08 2.609E-11
|
|
ETOT 9 13.600293028923 9.095E-13 9.891E-09 8.675E-14
|
|
|
|
At SCF step 9 max residual= 9.89E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 30.533E-10; max= 98.907E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.77327678E+02 eigvalue= -1.17238754E+01 local= -1.27716812E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.37354366E+02 Hartree= 2.60393207E+01 xc= -8.86186221E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.37151763E+01 enl0= 1.16323249E+02 enl1= -6.52851116E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.95102608E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730947E+01 fr.nonlo= 3.36992584E+02 Ewald= 2.00810916E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717693E+00 frxc 2 = 8.46330738E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1360029303E+02 Ha. Also 2DEtotal= 0.370082794219E+03 eV
|
|
(2DErelax= -3.9510260761E+02 Ha. 2DEnonrelax= 4.0870290063E+02 Ha)
|
|
( non-var. 2DEtotal : 1.3600159451E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 14, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 14.080538827094 -3.946E+02 3.738E+00 1.221E+03
|
|
ETOT 2 13.612933505409 -4.676E-01 2.938E-03 3.015E+01
|
|
ETOT 3 13.598403216145 -1.453E-02 3.624E-03 2.280E-01
|
|
ETOT 4 13.598311361681 -9.185E-05 1.544E-04 1.988E-03
|
|
ETOT 5 13.598311545446 1.838E-07 5.062E-04 1.513E-03
|
|
ETOT 6 13.598310461734 -1.084E-06 1.327E-05 1.234E-06
|
|
ETOT 7 13.598310461132 -6.012E-10 6.048E-05 5.419E-09
|
|
ETOT 8 13.598310461130 -2.501E-12 1.472E-06 2.846E-11
|
|
ETOT 9 13.598310461132 1.762E-12 6.736E-06 8.851E-14
|
|
ETOT 10 13.598310461131 -9.663E-13 1.599E-07 5.526E-16
|
|
ETOT 11 13.598310461131 1.705E-13 7.391E-07 3.698E-18
|
|
ETOT 12 13.598310461131 2.842E-13 1.741E-08 7.039E-21
|
|
ETOT 13 13.598310461131 -2.274E-13 9.439E-09 3.581E-23
|
|
|
|
At SCF step 13 max residual= 9.44E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 52.964E-10; max= 94.395E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.77469283E+02 eigvalue= -1.17447593E+01 local= -1.27783151E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.37355692E+02 Hartree= 2.60399237E+01 xc= -8.86206868E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.36693017E+01 enl0= 1.16316359E+02 enl1= -6.52853789E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.95104592E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730946E+01 fr.nonlo= 3.36992586E+02 Ewald= 2.00810916E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717692E+00 frxc 2 = 8.46330734E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1359831046E+02 Ha. Also 2DEtotal= 0.370028845805E+03 eV
|
|
(2DErelax= -3.9510459220E+02 Ha. 2DEnonrelax= 4.0870290266E+02 Ha)
|
|
( non-var. 2DEtotal : 1.3598162239E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 14, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 14.081950500160 -3.946E+02 3.642E+00 1.222E+03
|
|
ETOT 2 13.612752330044 -4.692E-01 2.938E-03 3.031E+01
|
|
ETOT 3 13.598142911757 -1.461E-02 4.735E-03 2.276E-01
|
|
ETOT 4 13.598051224937 -9.169E-05 1.056E-04 1.869E-03
|
|
ETOT 5 13.598051353706 1.288E-07 2.978E-04 1.319E-03
|
|
ETOT 6 13.598050410550 -9.432E-07 3.872E-06 1.569E-06
|
|
ETOT 7 13.598050409713 -8.370E-10 1.324E-05 5.301E-09
|
|
ETOT 8 13.598050409710 -2.672E-12 1.629E-07 2.768E-11
|
|
ETOT 9 13.598050409711 1.023E-12 6.336E-07 1.015E-13
|
|
ETOT 10 13.598050409711 1.137E-13 9.486E-09 1.054E-15
|
|
|
|
At SCF step 10 max residual= 9.49E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 54.034E-10; max= 94.857E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.77371712E+02 eigvalue= -1.17311000E+01 local= -1.27736713E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.37356129E+02 Hartree= 2.60399022E+01 xc= -8.86205020E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.37023766E+01 enl0= 1.16321134E+02 enl1= -6.52854037E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.95104904E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730985E+01 fr.nonlo= 3.36992632E+02 Ewald= 2.00810916E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717665E+00 frxc 2 = 8.46330874E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1359805041E+02 Ha. Also 2DEtotal= 0.370021769446E+03 eV
|
|
(2DErelax= -3.9510490358E+02 Ha. 2DEnonrelax= 4.0870295399E+02 Ha)
|
|
( non-var. 2DEtotal : 1.3597871252E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 14, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 14.075683051870 -3.946E+02 3.738E+00 1.221E+03
|
|
ETOT 2 13.612483907405 -4.632E-01 2.939E-03 2.992E+01
|
|
ETOT 3 13.598061701850 -1.442E-02 9.847E-03 2.343E-01
|
|
ETOT 4 13.597970594367 -9.111E-05 7.650E-05 9.286E-03
|
|
ETOT 5 13.597969667851 -9.265E-07 1.344E-04 7.294E-03
|
|
ETOT 6 13.597964360957 -5.307E-06 5.274E-07 7.423E-07
|
|
ETOT 7 13.597964360710 -2.470E-10 1.219E-06 4.929E-09
|
|
ETOT 8 13.597964360707 -2.160E-12 9.391E-09 2.597E-11
|
|
|
|
At SCF step 8 max residual= 9.39E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 30.842E-10; max= 93.907E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.77270880E+02 eigvalue= -1.17149478E+01 local= -1.27694187E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.37356561E+02 Hartree= 2.60400795E+01 xc= -8.86211480E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.37402740E+01 enl0= 1.16325268E+02 enl1= -6.52853671E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.95104981E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730990E+01 fr.nonlo= 3.36992622E+02 Ewald= 2.00810916E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717669E+00 frxc 2 = 8.46330892E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1359796436E+02 Ha. Also 2DEtotal= 0.370019427934E+03 eV
|
|
(2DErelax= -3.9510498062E+02 Ha. 2DEnonrelax= 4.0870294498E+02 Ha)
|
|
( non-var. 2DEtotal : 1.3597829020E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 14, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 14.081257938543 -3.946E+02 3.738E+00 1.221E+03
|
|
ETOT 2 13.613662367481 -4.676E-01 2.938E-03 3.014E+01
|
|
ETOT 3 13.599135880609 -1.453E-02 3.604E-03 2.280E-01
|
|
ETOT 4 13.599044055203 -9.183E-05 1.168E-04 1.996E-03
|
|
ETOT 5 13.599044243345 1.881E-07 4.359E-04 1.526E-03
|
|
ETOT 6 13.599043150414 -1.093E-06 9.472E-06 1.201E-06
|
|
ETOT 7 13.599043149832 -5.818E-10 4.402E-05 5.358E-09
|
|
ETOT 8 13.599043149830 -1.648E-12 8.827E-07 2.778E-11
|
|
ETOT 9 13.599043149832 1.592E-12 4.139E-06 8.755E-14
|
|
ETOT 10 13.599043149831 -1.023E-12 8.106E-08 5.081E-16
|
|
ETOT 11 13.599043149830 -4.547E-13 3.857E-07 2.000E-18
|
|
ETOT 12 13.599043149831 9.095E-13 9.468E-09 8.282E-21
|
|
|
|
At SCF step 12 max residual= 9.47E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 54.096E-10; max= 94.679E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.77494773E+02 eigvalue= -1.17488116E+01 local= -1.27793430E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.37355066E+02 Hartree= 2.60396917E+01 xc= -8.86198960E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.36583058E+01 enl0= 1.16315660E+02 enl1= -6.52853038E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.95103906E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22731006E+01 fr.nonlo= 3.36992624E+02 Ewald= 2.00810916E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717668E+00 frxc 2 = 8.46330891E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1359904315E+02 Ha. Also 2DEtotal= 0.370048783279E+03 eV
|
|
(2DErelax= -3.9510390556E+02 Ha. 2DEnonrelax= 4.0870294871E+02 Ha)
|
|
( non-var. 2DEtotal : 1.3598896658E+01 Ha)
|
|
|
|
Components of the Sternheimer part only of the second-order derivatives of the electronic energy,
|
|
EIGR2D, in Ha unit.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -2.4646675020E+00 0.0000000000E+00
|
|
1 1 2 1 -1.2374354183E+00 1.5397165013E-03
|
|
1 1 3 1 -1.2321211006E+00 5.1787226993E-03
|
|
2 1 1 1 -1.2374354183E+00 -1.5397165013E-03
|
|
2 1 2 1 -2.4678659528E+00 0.0000000000E+00
|
|
2 1 3 1 -1.2346467255E+00 -3.5304774129E-03
|
|
3 1 1 1 -1.2321211006E+00 -5.1787226993E-03
|
|
3 1 2 1 -1.2346467255E+00 3.5304774129E-03
|
|
3 1 3 1 -2.4628436333E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 13.5981848014 0.0000000000
|
|
1 1 2 1 6.7998783996 0.0000000000
|
|
1 1 3 1 6.7986628501 0.0000000000
|
|
1 1 1 2 -13.6014029249 0.0000000000
|
|
1 1 2 2 -6.7998050239 0.0000000000
|
|
1 1 3 2 -6.8017970457 -0.0000000000
|
|
|
|
2 1 1 1 6.7998870463 0.0000000000
|
|
2 1 2 1 13.6001594514 0.0000000000
|
|
2 1 3 1 6.7999010461 0.0000000000
|
|
2 1 1 2 -6.8012509619 0.0000000000
|
|
2 1 2 2 -13.6008853849 0.0000000000
|
|
2 1 3 2 -6.8010410138 0.0000000000
|
|
|
|
3 1 1 1 6.7987410421 0.0000000000
|
|
3 1 2 1 6.7999301620 0.0000000000
|
|
3 1 3 1 13.5981622387 0.0000000000
|
|
3 1 1 2 -6.8003934553 -0.0000000000
|
|
3 1 2 2 -6.7989118840 0.0000000000
|
|
3 1 3 2 -13.6009539325 -0.0000000000
|
|
|
|
1 2 1 1 -13.6016952232 -0.0000000000
|
|
1 2 2 1 -6.8014112120 -0.0000000000
|
|
1 2 3 1 -6.8003385526 0.0000000000
|
|
1 2 1 2 13.5978712518 0.0000000000
|
|
1 2 2 2 6.7987846449 0.0000000000
|
|
1 2 3 2 6.7986178597 0.0000000000
|
|
|
|
2 2 1 1 -6.7997278666 -0.0000000000
|
|
2 2 2 1 -13.6008884709 -0.0000000000
|
|
2 2 3 1 -6.7986694723 -0.0000000000
|
|
2 2 1 2 6.7987618896 0.0000000000
|
|
2 2 2 2 13.5978290197 0.0000000000
|
|
2 2 3 2 6.7998450743 0.0000000000
|
|
|
|
3 2 1 1 -6.8018947498 0.0000000000
|
|
3 2 2 1 -6.8012907818 -0.0000000000
|
|
3 2 3 1 -13.6009604416 0.0000000000
|
|
3 2 1 2 6.7986039679 0.0000000000
|
|
3 2 2 2 6.7998772562 0.0000000000
|
|
3 2 3 2 13.5988966581 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.6104717116 -0.0000000000
|
|
1 1 2 1 0.0000100357 0.0000000000
|
|
1 1 3 1 0.0000008043 -0.0000000000
|
|
1 1 1 2 -0.6104717116 0.0000000000
|
|
1 1 2 2 -0.0000100357 -0.0000000000
|
|
1 1 3 2 -0.0000008043 0.0000000000
|
|
|
|
2 1 1 1 -0.0000225321 0.0000000000
|
|
2 1 2 1 0.6105721524 0.0000000000
|
|
2 1 3 1 -0.0000748059 -0.0000000000
|
|
2 1 1 2 0.0000225321 -0.0000000000
|
|
2 1 2 2 -0.6105721524 -0.0000000000
|
|
2 1 3 2 0.0000748059 0.0000000000
|
|
|
|
3 1 1 1 0.0000314712 -0.0000000000
|
|
3 1 2 1 0.0000531029 -0.0000000000
|
|
3 1 3 1 0.6105212267 -0.0000000000
|
|
3 1 1 2 -0.0000314712 0.0000000000
|
|
3 1 2 2 -0.0000531029 0.0000000000
|
|
3 1 3 2 -0.6105212267 0.0000000000
|
|
|
|
1 2 1 1 -0.6104758268 -0.0000000000
|
|
1 2 2 1 0.0000347720 0.0000000000
|
|
1 2 3 1 -0.0000315128 -0.0000000000
|
|
1 2 1 2 0.6104758268 0.0000000000
|
|
1 2 2 2 -0.0000347720 -0.0000000000
|
|
1 2 3 2 0.0000315128 0.0000000000
|
|
|
|
2 2 1 1 -0.0000130385 0.0000000000
|
|
2 2 2 1 -0.6105778587 0.0000000000
|
|
2 2 3 1 -0.0000683664 -0.0000000000
|
|
2 2 1 2 0.0000130385 -0.0000000000
|
|
2 2 2 2 0.6105778587 -0.0000000000
|
|
2 2 3 2 0.0000683664 0.0000000000
|
|
|
|
3 2 1 1 0.0000105903 -0.0000000000
|
|
3 2 2 1 0.0000770493 -0.0000000000
|
|
3 2 3 1 -0.6105287415 -0.0000000000
|
|
3 2 1 2 -0.0000105903 0.0000000000
|
|
3 2 2 2 -0.0000770493 0.0000000000
|
|
3 2 3 2 0.6105287415 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
-4.610474E-07 -4.398458E-07 -3.140821E-08 7.467540E-03 7.467885E-03
|
|
7.468195E-03
|
|
Phonon energies in meV :
|
|
- -1.254574E-02 -1.196881E-02 -8.546607E-04 2.032021E+02 2.032115E+02
|
|
- 2.032199E+02
|
|
Phonon frequencies in cm-1 :
|
|
- -1.011882E-01 -9.653499E-02 -6.893304E-03 1.638936E+03 1.639011E+03
|
|
- 1.639079E+03
|
|
Phonon frequencies in Thz :
|
|
- -3.033546E-03 -2.894046E-03 -2.066561E-04 4.913405E+01 4.913632E+01
|
|
- 4.913836E+01
|
|
Phonon energies in Kelvin :
|
|
- -1.455871E-01 -1.388921E-01 -9.917915E-03 2.358060E+03 2.358169E+03
|
|
- 2.358267E+03
|
|
Components of second-order derivatives of the electronic energy, EIGR2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -2.9895965406E+00 0.0000000000E+00
|
|
1 1 2 1 -1.4948028405E+00 5.9643746142E-09
|
|
1 1 3 1 -1.4947974460E+00 -7.8719708367E-08
|
|
2 1 1 1 -1.4948028405E+00 -5.9643745795E-09
|
|
2 1 2 1 -2.9896091215E+00 0.0000000000E+00
|
|
2 1 3 1 -1.4948013317E+00 1.1643223276E-08
|
|
3 1 1 1 -1.4947974460E+00 7.8719708401E-08
|
|
3 1 2 1 -1.4948013317E+00 -1.1643223236E-08
|
|
3 1 3 1 -2.9895925137E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
|
|
================================================================================
|
|
|
|
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
|
|
Warning : the total shift must be computed through anaddb,
|
|
here, only the contribution of one q point is printed.
|
|
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
|
|
Phonons at gamma, also compute the Diagonal Debye-Waller shift of eigenvalues.
|
|
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39271 1.40208
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
|
|
29.91320 37.89256 37.89763 38.15260
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.00144 -0.01658 -0.01658 -0.01658 -0.01618 -0.01618 -0.01618 -0.00420
|
|
-0.00235 0.00131 0.00256 0.00043
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.03915 -0.45125 -0.45119 -0.45114 -0.44023 -0.44023 -0.44023 -0.11420
|
|
-0.06386 0.03552 0.06977 0.01167
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
DDW corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
0.00102 0.01727 0.01727 0.01727 0.01572 0.01572 0.01572 0.00324
|
|
0.00088 -0.00131 -0.00205 -0.00097
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
DDW corrections to eigenvalues at T=0 ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
0.02785 0.46992 0.46992 0.46992 0.42770 0.42770 0.42770 0.08812
|
|
0.02407 -0.03577 -0.05573 -0.02630
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan+DDW corrs to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.00042 0.00069 0.00069 0.00069 -0.00046 -0.00046 -0.00046 -0.00096
|
|
-0.00146 -0.00001 0.00052 -0.00054
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fan+DDW corrs to eigenvalues at T=0 ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.01131 0.01867 0.01874 0.01878 -0.01254 -0.01254 -0.01254 -0.02609
|
|
-0.03979 -0.00026 0.01404 -0.01463
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 15 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 15, }
|
|
dimensions: {natom: 2, nkpt: 85, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 12.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 11.
|
|
|
|
mkfilename : get1den/=0, take file _DEN from output of DATASET 14.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file teph_tdep_legacy_4o_DS12_WFK.nc
|
|
|
|
================================================================================
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS15_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
4.46E-15 5.98E-15 1.02E-14 1.12E-14 1.10E-14 1.00E-14 6.12E-15 1.57E-14
|
|
1.27E-14 1.37E-14 2.23E-14 3.85E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
Non-SCF case, kpt 2 ( 0.45833 0.00000 0.00000), residuals and eigenvalues=
|
|
9.65E-09 1.43E-09 7.19E-09 7.19E-09 3.93E-09 3.93E-09 3.29E-09 2.99E-09
|
|
1.71E-09 3.73E-09 1.37E-09 1.37E-09
|
|
-2.0096E-01 -9.1268E-02 2.9321E-01 2.9321E-01 7.0843E-01 7.0843E-01
|
|
7.4185E-01 9.6702E-01 1.1952E+00 1.2972E+00 1.3447E+00 1.3447E+00
|
|
Non-SCF case, kpt 3 ( 0.41667 0.00000 0.00000), residuals and eigenvalues=
|
|
6.41E-09 1.10E-09 9.51E-09 9.51E-09 1.00E-09 1.00E-09 3.79E-09 1.56E-09
|
|
1.56E-09 3.81E-09 4.46E-09 4.46E-09
|
|
-2.3215E-01 -5.1166E-02 2.9666E-01 2.9666E-01 7.0803E-01 7.0803E-01
|
|
7.3925E-01 9.6619E-01 1.1849E+00 1.3079E+00 1.3170E+00 1.3170E+00
|
|
Non-SCF case, kpt 4 ( 0.37500 0.00000 0.00000), residuals and eigenvalues=
|
|
3.43E-09 5.99E-09 1.17E-09 1.17E-09 9.27E-09 9.27E-09 3.72E-09 7.99E-09
|
|
2.21E-09 3.96E-09 3.96E-09 9.27E-10
|
|
-2.6362E-01 -4.9704E-03 3.0236E-01 3.0236E-01 7.0660E-01 7.0660E-01
|
|
7.3482E-01 9.6426E-01 1.1740E+00 1.2844E+00 1.2844E+00 1.3188E+00
|
|
Non-SCF case, kpt 5 ( 0.33333 0.00000 0.00000), residuals and eigenvalues=
|
|
9.82E-10 1.49E-09 2.61E-09 2.61E-09 2.45E-09 2.45E-09 6.12E-10 2.19E-09
|
|
6.47E-09 1.59E-09 1.59E-09 5.80E-09
|
|
-2.9285E-01 4.4556E-02 3.1026E-01 3.1026E-01 7.0313E-01 7.0313E-01
|
|
7.2835E-01 9.6070E-01 1.1651E+00 1.2550E+00 1.2550E+00 1.3264E+00
|
|
Non-SCF case, kpt 6 ( 0.29167 0.00000 0.00000), residuals and eigenvalues=
|
|
5.53E-09 4.18E-09 4.12E-09 4.12E-09 4.04E-09 4.04E-09 1.48E-09 4.70E-09
|
|
1.37E-09 9.24E-09 9.24E-09 2.27E-09
|
|
-3.1913E-01 9.6340E-02 3.2023E-01 3.2023E-01 6.9648E-01 6.9648E-01
|
|
7.1960E-01 9.5540E-01 1.1588E+00 1.2336E+00 1.2336E+00 1.3298E+00
|
|
Non-SCF case, kpt 7 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
1.61E-09 2.02E-09 3.00E-09 1.07E-09 3.40E-09 2.63E-09 2.07E-09 2.67E-09
|
|
1.36E-09 1.97E-09 2.81E-09 1.98E-09
|
|
-3.4215E-01 1.4960E-01 3.3207E-01 3.3207E-01 6.8591E-01 6.8591E-01
|
|
7.0811E-01 9.4864E-01 1.1534E+00 1.2231E+00 1.2231E+00 1.3309E+00
|
|
Non-SCF case, kpt 8 ( 0.20833 0.00000 0.00000), residuals and eigenvalues=
|
|
5.42E-09 1.22E-09 1.49E-09 1.75E-09 2.71E-09 8.83E-09 9.89E-09 1.14E-09
|
|
8.34E-10 2.68E-09 7.11E-09 2.57E-09
|
|
-3.6179E-01 2.0345E-01 3.4542E-01 3.4542E-01 6.7142E-01 6.7142E-01
|
|
6.9347E-01 9.4124E-01 1.1464E+00 1.2247E+00 1.2247E+00 1.3338E+00
|
|
Non-SCF case, kpt 9 ( 0.16667 0.00000 0.00000), residuals and eigenvalues=
|
|
1.58E-09 5.35E-10 1.57E-09 8.20E-09 1.83E-09 3.70E-09 6.55E-09 2.72E-09
|
|
4.36E-10 5.43E-09 7.92E-09 4.74E-09
|
|
-3.7794E-01 2.5665E-01 3.5971E-01 3.5971E-01 6.5401E-01 6.5401E-01
|
|
6.7537E-01 9.3406E-01 1.1361E+00 1.2386E+00 1.2386E+00 1.3423E+00
|
|
Non-SCF case, kpt 10 ( 0.12500 0.00000 0.00000), residuals and eigenvalues=
|
|
5.55E-09 3.60E-09 4.62E-09 5.59E-09 3.52E-09 3.10E-09 3.16E-09 4.36E-09
|
|
2.92E-09 3.35E-09 3.20E-09 1.58E-09
|
|
-3.9054E-01 3.0738E-01 3.7401E-01 3.7401E-01 6.3566E-01 6.3566E-01
|
|
6.5402E-01 9.2786E-01 1.1235E+00 1.2639E+00 1.2639E+00 1.3576E+00
|
|
Non-SCF case, kpt 11 ( 0.08333 0.00000 0.00000), residuals and eigenvalues=
|
|
7.43E-09 9.42E-10 1.72E-09 2.15E-09 2.15E-09 6.63E-09 6.16E-09 5.30E-09
|
|
5.58E-09 5.02E-09 6.95E-09 2.22E-08
|
|
-3.9957E-01 3.5250E-01 3.8681E-01 3.8681E-01 6.1898E-01 6.1898E-01
|
|
6.3109E-01 9.2314E-01 1.1112E+00 1.2995E+00 1.2995E+00 1.3769E+00
|
|
Non-SCF case, kpt 12 ( 0.04167 0.00000 0.00000), residuals and eigenvalues=
|
|
4.11E-10 1.86E-09 5.04E-09 7.43E-09 9.10E-09 6.84E-10 4.54E-09 3.83E-09
|
|
3.87E-09 2.45E-09 2.01E-09 3.33E-09
|
|
-4.0500E-01 3.8623E-01 3.9601E-01 3.9601E-01 6.0702E-01 6.0702E-01
|
|
6.1115E-01 9.2022E-01 1.1024E+00 1.3442E+00 1.3442E+00 1.3946E+00
|
|
Non-SCF case, kpt 13 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.36E-15 7.49E-15 1.62E-14 8.30E-15 1.61E-14 1.28E-14 8.27E-15 1.03E-14
|
|
1.28E-14 9.29E-09 9.77E-07 3.31E-14
|
|
-4.0681E-01 3.9943E-01 3.9943E-01 3.9943E-01 6.0260E-01 6.0260E-01
|
|
6.0260E-01 9.1923E-01 1.0993E+00 1.3925E+00 1.3925E+00 1.4021E+00
|
|
Non-SCF case, kpt 14 ( 0.00000 0.03571 0.03571), residuals and eigenvalues=
|
|
1.24E-10 6.96E-09 3.91E-09 6.64E-10 5.50E-10 2.49E-09 8.94E-09 2.28E-09
|
|
1.12E-09 8.20E-09 2.19E-06 2.31E-08
|
|
-4.0504E-01 3.9166E-01 3.9166E-01 3.9526E-01 6.0120E-01 6.1187E-01
|
|
6.1187E-01 9.2005E-01 1.1024E+00 1.3180E+00 1.3948E+00 1.4063E+00
|
|
Non-SCF case, kpt 15 ( 0.00000 0.07143 0.07143), residuals and eigenvalues=
|
|
1.16E-09 3.57E-09 5.13E-09 3.57E-09 7.79E-09 1.72E-09 7.07E-09 2.08E-09
|
|
6.26E-09 6.50E-09 4.24E-06 6.20E-09
|
|
-3.9972E-01 3.7185E-01 3.7185E-01 3.8311E-01 5.9708E-01 6.3616E-01
|
|
6.3616E-01 9.2075E-01 1.1115E+00 1.2447E+00 1.4015E+00 1.4187E+00
|
|
Non-SCF case, kpt 16 ( 0.00000 0.10714 0.10714), residuals and eigenvalues=
|
|
8.98E-10 6.55E-10 6.89E-10 6.85E-09 8.02E-10 3.80E-09 7.43E-09 9.28E-09
|
|
2.61E-09 6.35E-09 2.27E-06 4.05E-09
|
|
-3.9087E-01 3.4595E-01 3.4595E-01 3.6379E-01 5.9080E-01 6.6944E-01
|
|
6.6944E-01 9.1582E-01 1.1258E+00 1.1855E+00 1.4127E+00 1.4394E+00
|
|
Non-SCF case, kpt 17 ( 0.00000 0.14286 0.14286), residuals and eigenvalues=
|
|
6.20E-09 1.82E-09 2.01E-09 3.23E-10 2.03E-09 4.24E-09 7.64E-09 3.19E-09
|
|
7.61E-09 3.52E-09 1.11E-06 1.03E-08
|
|
-3.7851E-01 3.1807E-01 3.1807E-01 3.3835E-01 5.8310E-01 7.0755E-01
|
|
7.0755E-01 8.9756E-01 1.1440E+00 1.1487E+00 1.4284E+00 1.4681E+00
|
|
Non-SCF case, kpt 18 ( 0.00000 0.17857 0.17857), residuals and eigenvalues=
|
|
3.17E-10 3.92E-09 6.22E-09 1.15E-09 4.49E-09 1.08E-09 2.74E-09 9.90E-09
|
|
5.26E-09 4.74E-09 4.07E-07 1.62E-08
|
|
-3.6268E-01 2.9040E-01 2.9040E-01 3.0776E-01 5.7471E-01 7.4806E-01
|
|
7.4806E-01 8.6323E-01 1.1365E+00 1.1648E+00 1.4486E+00 1.5041E+00
|
|
Non-SCF case, kpt 19 ( 0.00000 0.21429 0.21429), residuals and eigenvalues=
|
|
3.34E-10 5.07E-09 2.48E-09 3.71E-09 8.28E-10 4.17E-09 3.64E-09 7.38E-10
|
|
2.15E-09 1.98E-09 9.15E-08 2.96E-08
|
|
-3.4340E-01 2.6418E-01 2.6418E-01 2.7286E-01 5.6639E-01 7.8959E-01
|
|
7.8959E-01 8.1893E-01 1.1418E+00 1.1866E+00 1.4732E+00 1.5465E+00
|
|
Non-SCF case, kpt 20 ( 0.00000 0.25000 0.25000), residuals and eigenvalues=
|
|
1.09E-09 6.40E-10 7.63E-09 5.92E-09 1.54E-09 8.33E-10 9.76E-10 9.98E-09
|
|
4.69E-09 7.63E-09 2.33E-08 4.83E-08
|
|
-3.2074E-01 2.3439E-01 2.4013E-01 2.4013E-01 5.5883E-01 7.7230E-01
|
|
8.3118E-01 8.3118E-01 1.1561E+00 1.2078E+00 1.5023E+00 1.5929E+00
|
|
Non-SCF case, kpt 21 ( 0.00000 0.28571 0.28571), residuals and eigenvalues=
|
|
5.57E-09 6.83E-10 4.38E-09 4.38E-09 7.07E-09 1.08E-09 5.13E-09 5.13E-09
|
|
9.25E-09 5.32E-09 4.26E-09 6.97E-09
|
|
-2.9478E-01 1.9299E-01 2.1870E-01 2.1870E-01 5.5259E-01 7.2794E-01
|
|
8.7201E-01 8.7201E-01 1.1739E+00 1.2270E+00 1.6375E+00 1.6375E+00
|
|
Non-SCF case, kpt 22 ( 0.00000 0.32143 0.32143), residuals and eigenvalues=
|
|
9.19E-10 4.16E-10 1.90E-09 1.90E-09 1.92E-09 9.54E-10 7.42E-09 7.42E-09
|
|
4.54E-09 1.77E-09 1.58E-09 2.57E-09
|
|
-2.6560E-01 1.4937E-01 2.0020E-01 2.0020E-01 5.4817E-01 6.8804E-01
|
|
9.1119E-01 9.1119E-01 1.1923E+00 1.2430E+00 1.6667E+00 1.6667E+00
|
|
Non-SCF case, kpt 23 ( 0.00000 0.35714 0.35714), residuals and eigenvalues=
|
|
8.19E-09 7.77E-09 1.99E-09 1.99E-09 4.79E-09 6.90E-10 4.12E-09 4.12E-09
|
|
1.58E-09 4.40E-09 4.47E-09 4.61E-09
|
|
-2.3334E-01 1.0419E-01 1.8484E-01 1.8484E-01 5.4597E-01 6.5343E-01
|
|
9.4756E-01 9.4756E-01 1.2098E+00 1.2550E+00 1.6658E+00 1.6658E+00
|
|
Non-SCF case, kpt 24 ( 0.00000 0.39286 0.39286), residuals and eigenvalues=
|
|
1.48E-09 2.14E-09 1.01E-09 1.01E-09 5.71E-10 3.29E-10 1.11E-09 1.11E-09
|
|
5.26E-09 5.35E-09 4.42E-09 4.40E-09
|
|
-1.9815E-01 5.8217E-02 1.7275E-01 1.7275E-01 5.4637E-01 6.2427E-01
|
|
9.7958E-01 9.7958E-01 1.2255E+00 1.2624E+00 1.6444E+00 1.6444E+00
|
|
Non-SCF case, kpt 25 ( 0.00000 0.42857 0.42857), residuals and eigenvalues=
|
|
6.97E-09 1.79E-09 4.23E-09 4.23E-09 2.77E-09 2.61E-09 4.85E-09 4.85E-09
|
|
7.83E-09 9.42E-09 1.44E-09 1.43E-09
|
|
-1.6025E-01 1.2195E-02 1.6406E-01 1.6406E-01 5.4975E-01 6.0036E-01
|
|
1.0052E+00 1.0052E+00 1.2392E+00 1.2652E+00 1.6200E+00 1.6200E+00
|
|
Non-SCF case, kpt 26 ( 0.00000 0.46429 0.46429), residuals and eigenvalues=
|
|
6.26E-10 2.08E-09 5.91E-09 5.91E-09 8.17E-09 4.79E-09 1.69E-09 1.69E-09
|
|
6.65E-10 7.72E-10 6.65E-09 6.65E-09
|
|
-1.1989E-01 -3.3209E-02 1.5881E-01 1.5881E-01 5.5646E-01 5.8137E-01
|
|
1.0220E+00 1.0220E+00 1.2504E+00 1.2639E+00 1.6022E+00 1.6022E+00
|
|
Non-SCF case, kpt 27 ( 0.00000 0.50000 0.50000), residuals and eigenvalues=
|
|
4.10E-15 5.55E-15 7.37E-15 7.24E-15 5.63E-15 1.12E-14 1.15E-14 9.97E-15
|
|
1.36E-14 1.27E-14 2.05E-13 7.35E-14
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
Non-SCF case, kpt 28 ( 0.03571 0.50000 0.53571), residuals and eigenvalues=
|
|
5.92E-09 5.92E-09 1.89E-09 1.89E-09 6.98E-09 6.98E-09 1.50E-09 1.50E-09
|
|
4.25E-09 4.25E-09 2.86E-09 2.86E-09
|
|
-7.6183E-02 -7.6183E-02 1.5293E-01 1.5293E-01 5.7428E-01 5.7428E-01
|
|
1.0245E+00 1.0245E+00 1.2543E+00 1.2543E+00 1.5880E+00 1.5880E+00
|
|
Non-SCF case, kpt 29 ( 0.07143 0.50000 0.57143), residuals and eigenvalues=
|
|
4.93E-10 4.93E-10 6.08E-10 6.08E-10 3.85E-10 3.85E-10 2.45E-09 2.45E-09
|
|
8.29E-09 8.29E-09 2.35E-09 2.35E-09
|
|
-7.2591E-02 -7.2591E-02 1.4159E-01 1.4159E-01 5.9543E-01 5.9543E-01
|
|
1.0139E+00 1.0139E+00 1.2423E+00 1.2423E+00 1.5707E+00 1.5707E+00
|
|
Non-SCF case, kpt 30 ( 0.10714 0.50000 0.60714), residuals and eigenvalues=
|
|
1.96E-09 1.96E-09 2.87E-09 2.87E-09 1.72E-09 1.72E-09 3.34E-09 3.34E-09
|
|
4.43E-09 4.43E-09 5.29E-09 5.29E-09
|
|
-6.6929E-02 -6.6929E-02 1.2563E-01 1.2563E-01 6.2770E-01 6.2770E-01
|
|
9.9476E-01 9.9476E-01 1.2262E+00 1.2262E+00 1.5529E+00 1.5529E+00
|
|
Non-SCF case, kpt 31 ( 0.14286 0.50000 0.64286), residuals and eigenvalues=
|
|
6.42E-09 6.42E-09 9.85E-10 9.85E-10 6.00E-09 6.00E-09 3.89E-09 3.89E-09
|
|
5.42E-09 5.42E-09 9.29E-10 9.29E-10
|
|
-5.9794E-02 -5.9794E-02 1.0806E-01 1.0806E-01 6.6796E-01 6.6796E-01
|
|
9.6622E-01 9.6622E-01 1.2103E+00 1.2103E+00 1.5388E+00 1.5388E+00
|
|
Non-SCF case, kpt 32 ( 0.17857 0.50000 0.67857), residuals and eigenvalues=
|
|
8.50E-10 8.50E-10 1.72E-09 1.72E-09 1.53E-09 1.53E-09 1.25E-09 1.25E-09
|
|
5.04E-09 5.04E-09 1.34E-09 1.34E-09
|
|
-5.2283E-02 -5.2283E-02 9.1881E-02 9.1881E-02 7.1289E-01 7.1289E-01
|
|
9.2941E-01 9.2941E-01 1.1981E+00 1.1981E+00 1.5292E+00 1.5292E+00
|
|
Non-SCF case, kpt 33 ( 0.21429 0.50000 0.71429), residuals and eigenvalues=
|
|
2.37E-09 2.37E-09 7.72E-10 7.72E-10 5.97E-09 5.97E-09 7.22E-09 7.22E-09
|
|
6.90E-09 6.90E-09 4.45E-09 4.45E-09
|
|
-4.6203E-02 -4.6203E-02 8.0150E-02 8.0150E-02 7.5739E-01 7.5739E-01
|
|
8.8927E-01 8.8927E-01 1.1908E+00 1.1908E+00 1.5237E+00 1.5237E+00
|
|
Non-SCF case, kpt 34 ( 0.25000 0.50000 0.75000), residuals and eigenvalues=
|
|
3.58E-09 3.58E-09 1.57E-09 1.57E-09 4.37E-09 4.37E-09 3.37E-09 3.37E-09
|
|
1.08E-09 1.08E-09 4.90E-09 4.90E-09
|
|
-4.3794E-02 -4.3794E-02 7.5777E-02 7.5777E-02 7.8270E-01 7.8270E-01
|
|
8.6526E-01 8.6526E-01 1.1883E+00 1.1883E+00 1.5220E+00 1.5220E+00
|
|
Non-SCF case, kpt 35 ( 0.27500 0.47500 0.75000), residuals and eigenvalues=
|
|
4.50E-09 1.84E-09 2.26E-09 9.17E-10 8.70E-10 3.47E-10 2.00E-09 3.62E-09
|
|
1.23E-09 2.79E-09 5.40E-09 7.36E-09
|
|
-5.7103E-02 -3.5037E-02 6.2273E-02 9.7759E-02 7.4556E-01 7.9210E-01
|
|
8.7511E-01 8.8434E-01 1.1639E+00 1.2121E+00 1.4923E+00 1.5501E+00
|
|
Non-SCF case, kpt 36 ( 0.30000 0.45000 0.75000), residuals and eigenvalues=
|
|
2.92E-09 6.50E-10 9.10E-10 4.20E-09 3.83E-09 2.10E-09 2.58E-10 1.11E-09
|
|
1.67E-09 4.24E-09 2.74E-09 4.42E-09
|
|
-6.7472E-02 -3.4331E-02 5.1496E-02 1.2873E-01 6.9339E-01 7.9534E-01
|
|
8.9238E-01 9.2016E-01 1.1386E+00 1.2360E+00 1.4550E+00 1.5821E+00
|
|
Non-SCF case, kpt 37 ( 0.32500 0.42500 0.75000), residuals and eigenvalues=
|
|
1.58E-09 2.62E-10 4.80E-09 3.54E-09 4.12E-10 7.23E-10 9.53E-09 7.89E-09
|
|
1.52E-09 3.37E-09 5.97E-09 4.59E-09
|
|
-7.4891E-02 -3.6329E-02 4.3651E-02 1.6008E-01 6.4646E-01 7.9541E-01
|
|
9.1216E-01 9.5375E-01 1.1149E+00 1.2599E+00 1.4138E+00 1.6150E+00
|
|
Non-SCF case, kpt 38 ( 0.35000 0.40000 0.75000), residuals and eigenvalues=
|
|
8.40E-10 6.94E-09 1.80E-09 6.65E-09 1.83E-09 8.02E-09 4.80E-09 3.33E-09
|
|
5.13E-09 5.82E-09 6.01E-09 2.04E-09
|
|
-7.9346E-02 -3.8256E-02 3.8892E-02 1.8390E-01 6.1334E-01 7.9471E-01
|
|
9.2852E-01 9.7775E-01 1.0968E+00 1.2840E+00 1.3751E+00 1.6429E+00
|
|
Non-SCF case, kpt 39 ( 0.37500 0.37500 0.75000), residuals and eigenvalues=
|
|
6.65E-10 2.37E-09 2.22E-09 9.62E-09 1.97E-09 3.93E-09 2.58E-09 2.23E-09
|
|
2.45E-09 6.49E-09 3.14E-09 6.12E-09
|
|
-8.0832E-02 -3.8998E-02 3.7294E-02 1.9294E-01 6.0120E-01 7.9437E-01
|
|
9.3512E-01 9.8653E-01 1.0897E+00 1.2989E+00 1.3543E+00 1.6548E+00
|
|
Non-SCF case, kpt 40 ( 0.38889 0.38889 0.72222), residuals and eigenvalues=
|
|
1.70E-09 9.37E-09 9.72E-10 4.46E-10 5.35E-09 1.96E-09 4.86E-09 5.92E-09
|
|
6.51E-09 1.08E-09 3.97E-09 7.52E-09
|
|
-9.6816E-02 -3.4195E-02 4.3832E-02 2.0188E-01 6.0991E-01 8.3302E-01
|
|
9.1374E-01 9.7104E-01 1.0716E+00 1.3036E+00 1.3303E+00 1.6411E+00
|
|
Non-SCF case, kpt 41 ( 0.40278 0.40278 0.69444), residuals and eigenvalues=
|
|
5.90E-09 3.84E-10 3.29E-09 7.38E-10 1.55E-09 2.93E-09 1.38E-09 4.59E-10
|
|
7.89E-09 2.50E-09 1.75E-09 4.30E-09
|
|
-1.1584E-01 -4.4611E-02 7.4582E-02 2.1312E-01 6.2112E-01 8.7225E-01
|
|
8.8543E-01 9.4100E-01 1.0683E+00 1.3056E+00 1.3168E+00 1.6030E+00
|
|
Non-SCF case, kpt 42 ( 0.41667 0.41667 0.66667), residuals and eigenvalues=
|
|
4.95E-10 8.31E-09 3.06E-09 7.65E-09 1.33E-09 1.51E-09 5.23E-10 2.42E-10
|
|
1.55E-09 3.92E-09 6.91E-09 4.12E-09
|
|
-1.3328E-01 -5.9974E-02 1.1426E-01 2.2623E-01 6.3467E-01 8.5246E-01
|
|
9.0290E-01 9.0979E-01 1.0755E+00 1.3055E+00 1.3126E+00 1.5493E+00
|
|
Non-SCF case, kpt 43 ( 0.43056 0.43056 0.63889), residuals and eigenvalues=
|
|
9.42E-09 2.88E-09 9.47E-10 5.47E-09 6.20E-09 9.54E-09 3.22E-09 9.12E-09
|
|
3.24E-09 8.62E-09 9.80E-09 2.32E-09
|
|
-1.4837E-01 -7.4918E-02 1.5594E-01 2.4058E-01 6.5012E-01 8.1760E-01
|
|
8.6418E-01 9.3967E-01 1.0911E+00 1.3037E+00 1.3157E+00 1.4923E+00
|
|
Non-SCF case, kpt 44 ( 0.44444 0.44444 0.61111), residuals and eigenvalues=
|
|
4.07E-09 9.80E-09 4.87E-10 2.75E-09 2.75E-09 3.46E-09 7.93E-10 2.03E-09
|
|
2.61E-09 3.88E-09 1.62E-09 9.03E-09
|
|
-1.6085E-01 -8.7878E-02 1.9660E-01 2.5535E-01 6.6670E-01 7.8372E-01
|
|
8.2633E-01 9.5967E-01 1.1153E+00 1.3011E+00 1.3238E+00 1.4404E+00
|
|
Non-SCF case, kpt 45 ( 0.45833 0.45833 0.58333), residuals and eigenvalues=
|
|
1.38E-09 1.89E-09 5.77E-10 8.41E-10 9.10E-10 6.92E-09 4.39E-09 7.94E-09
|
|
1.99E-09 2.25E-09 2.41E-09 1.82E-09
|
|
-1.7063E-01 -9.8273E-02 2.3369E-01 2.6938E-01 6.8308E-01 7.5351E-01
|
|
7.9233E-01 9.6879E-01 1.1449E+00 1.2983E+00 1.3344E+00 1.3990E+00
|
|
Non-SCF case, kpt 46 ( 0.47222 0.47222 0.55556), residuals and eigenvalues=
|
|
5.32E-09 2.83E-09 4.86E-09 2.44E-09 1.73E-09 5.95E-09 6.29E-10 2.33E-09
|
|
2.05E-09 2.75E-09 2.89E-09 3.48E-09
|
|
-1.7764E-01 -1.0583E-01 2.6425E-01 2.8120E-01 6.9712E-01 7.2948E-01
|
|
7.6506E-01 9.7021E-01 1.1732E+00 1.2957E+00 1.3451E+00 1.3717E+00
|
|
Non-SCF case, kpt 47 ( 0.48611 0.48611 0.52778), residuals and eigenvalues=
|
|
1.56E-09 3.38E-09 7.43E-09 2.36E-09 2.17E-09 2.15E-09 3.08E-10 1.30E-09
|
|
2.18E-09 1.21E-09 6.18E-09 1.56E-09
|
|
-1.8185E-01 -1.1042E-01 2.8477E-01 2.8921E-01 7.0599E-01 7.1390E-01
|
|
7.4800E-01 9.6837E-01 1.1928E+00 1.2935E+00 1.3531E+00 1.3590E+00
|
|
Non-SCF case, kpt 48 ( 0.50000 0.50000 0.50000), residuals and eigenvalues=
|
|
3.62E-15 4.70E-15 8.97E-15 1.05E-14 8.35E-15 7.14E-15 9.66E-15 1.57E-14
|
|
1.50E-14 1.03E-14 1.78E-14 2.04E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
Non-SCF case, kpt 49 ( 0.47500 0.50000 0.52500), residuals and eigenvalues=
|
|
1.38E-09 3.84E-09 2.00E-09 2.15E-09 2.18E-09 3.76E-09 5.68E-10 1.62E-09
|
|
3.12E-09 1.46E-09 8.53E-09 1.22E-09
|
|
-1.8174E-01 -1.1029E-01 2.8425E-01 2.8893E-01 7.0628E-01 7.1372E-01
|
|
7.4854E-01 9.6846E-01 1.1923E+00 1.2935E+00 1.3533E+00 1.3589E+00
|
|
Non-SCF case, kpt 50 ( 0.45000 0.50000 0.55000), residuals and eigenvalues=
|
|
5.80E-09 3.30E-09 1.18E-09 2.70E-09 6.27E-10 2.07E-09 2.92E-09 2.07E-09
|
|
2.86E-09 4.24E-09 9.62E-09 6.42E-09
|
|
-1.7719E-01 -1.0535E-01 2.6287E-01 2.7958E-01 7.0106E-01 7.2361E-01
|
|
7.6955E-01 9.7039E-01 1.1707E+00 1.2954E+00 1.3491E+00 1.3692E+00
|
|
Non-SCF case, kpt 51 ( 0.42500 0.50000 0.57500), residuals and eigenvalues=
|
|
1.34E-09 2.29E-09 5.68E-09 3.36E-10 8.59E-10 7.09E-09 1.02E-09 6.61E-09
|
|
3.39E-09 2.78E-09 9.56E-09 2.42E-09
|
|
-1.6962E-01 -9.7192E-02 2.3244E-01 2.6421E-01 6.9608E-01 7.3273E-01
|
|
8.0582E-01 9.6938E-01 1.1382E+00 1.2955E+00 1.3496E+00 1.3911E+00
|
|
Non-SCF case, kpt 52 ( 0.40000 0.50000 0.60000), residuals and eigenvalues=
|
|
5.14E-09 9.48E-10 8.13E-10 8.02E-10 5.91E-09 5.79E-10 4.21E-09 3.30E-09
|
|
3.27E-09 8.26E-09 8.89E-09 9.49E-09
|
|
-1.5907E-01 -8.5994E-02 1.9726E-01 2.4338E-01 6.9426E-01 7.4214E-01
|
|
8.5001E-01 9.6294E-01 1.1008E+00 1.2922E+00 1.3568E+00 1.4257E+00
|
|
Non-SCF case, kpt 53 ( 0.37500 0.50000 0.62500), residuals and eigenvalues=
|
|
4.44E-10 2.99E-09 8.54E-09 1.79E-09 4.32E-09 1.47E-09 1.48E-09 5.06E-09
|
|
2.02E-09 9.55E-09 1.31E-09 2.58E-09
|
|
-1.4560E-01 -7.2066E-02 1.6049E-01 2.1807E-01 6.9742E-01 7.5280E-01
|
|
8.9287E-01 9.5085E-01 1.0673E+00 1.2852E+00 1.3705E+00 1.4696E+00
|
|
Non-SCF case, kpt 54 ( 0.35000 0.50000 0.65000), residuals and eigenvalues=
|
|
1.84E-09 6.16E-09 3.76E-10 5.61E-09 4.38E-09 3.75E-09 3.58E-09 2.33E-09
|
|
2.49E-09 9.64E-10 2.50E-09 3.79E-09
|
|
-1.2930E-01 -5.6048E-02 1.2456E-01 1.8960E-01 7.0622E-01 7.6479E-01
|
|
9.1804E-01 9.3449E-01 1.0535E+00 1.2748E+00 1.3904E+00 1.5156E+00
|
|
Non-SCF case, kpt 55 ( 0.32500 0.50000 0.67500), residuals and eigenvalues=
|
|
4.55E-09 1.66E-09 1.33E-09 2.53E-09 1.28E-09 8.49E-09 7.91E-09 6.87E-09
|
|
2.97E-09 1.90E-09 7.28E-09 1.54E-09
|
|
-1.1035E-01 -3.9479E-02 9.2018E-02 1.5945E-01 7.2048E-01 7.7753E-01
|
|
9.1049E-01 9.1564E-01 1.0739E+00 1.2606E+00 1.4163E+00 1.5524E+00
|
|
Non-SCF case, kpt 56 ( 0.30000 0.50000 0.70000), residuals and eigenvalues=
|
|
8.45E-09 5.15E-09 5.69E-10 6.53E-09 3.55E-09 1.63E-09 4.45E-09 6.14E-09
|
|
2.60E-09 1.75E-09 3.48E-09 4.04E-09
|
|
-8.9081E-02 -2.6732E-02 6.7775E-02 1.2913E-01 7.3942E-01 7.8913E-01
|
|
8.8647E-01 8.9610E-01 1.1124E+00 1.2420E+00 1.4480E+00 1.5665E+00
|
|
Non-SCF case, kpt 57 ( 0.27500 0.50000 0.72500), residuals and eigenvalues=
|
|
6.81E-09 5.96E-09 2.24E-09 4.21E-10 9.23E-10 3.85E-09 2.59E-09 4.57E-09
|
|
1.73E-09 1.58E-09 5.38E-09 9.46E-09
|
|
-6.6244E-02 -2.7397E-02 6.1613E-02 1.0034E-01 7.6145E-01 7.9373E-01
|
|
8.6684E-01 8.7801E-01 1.1526E+00 1.2181E+00 1.4844E+00 1.5532E+00
|
|
Non-SCF case, kpt 58 ( 0.25000 0.50000 0.75000), residuals and eigenvalues=
|
|
3.58E-09 3.58E-09 1.57E-09 1.57E-09 4.37E-09 4.37E-09 3.37E-09 3.37E-09
|
|
1.08E-09 1.08E-09 4.90E-09 4.90E-09
|
|
-4.3794E-02 -4.3794E-02 7.5777E-02 7.5777E-02 7.8270E-01 7.8270E-01
|
|
8.6526E-01 8.6526E-01 1.1883E+00 1.1883E+00 1.5220E+00 1.5220E+00
|
|
Non-SCF case, kpt 59 ( 0.28571 0.50000 0.78571), residuals and eigenvalues=
|
|
2.37E-09 2.37E-09 7.72E-10 7.72E-10 5.97E-09 5.97E-09 7.22E-09 7.22E-09
|
|
6.90E-09 6.90E-09 4.45E-09 4.45E-09
|
|
-4.6203E-02 -4.6203E-02 8.0150E-02 8.0150E-02 7.5739E-01 7.5739E-01
|
|
8.8927E-01 8.8927E-01 1.1908E+00 1.1908E+00 1.5237E+00 1.5237E+00
|
|
Non-SCF case, kpt 60 ( 0.32143 0.50000 0.82143), residuals and eigenvalues=
|
|
8.50E-10 8.50E-10 1.72E-09 1.72E-09 1.53E-09 1.53E-09 1.25E-09 1.25E-09
|
|
5.04E-09 5.04E-09 1.34E-09 1.34E-09
|
|
-5.2283E-02 -5.2283E-02 9.1881E-02 9.1881E-02 7.1289E-01 7.1289E-01
|
|
9.2941E-01 9.2941E-01 1.1981E+00 1.1981E+00 1.5292E+00 1.5292E+00
|
|
Non-SCF case, kpt 61 ( 0.35714 0.50000 0.85714), residuals and eigenvalues=
|
|
6.42E-09 6.42E-09 9.85E-10 9.85E-10 6.00E-09 6.00E-09 3.89E-09 3.89E-09
|
|
5.42E-09 5.42E-09 9.29E-10 9.29E-10
|
|
-5.9794E-02 -5.9794E-02 1.0806E-01 1.0806E-01 6.6796E-01 6.6796E-01
|
|
9.6622E-01 9.6622E-01 1.2103E+00 1.2103E+00 1.5388E+00 1.5388E+00
|
|
Non-SCF case, kpt 62 ( 0.39286 0.50000 0.89286), residuals and eigenvalues=
|
|
1.96E-09 1.96E-09 2.87E-09 2.87E-09 1.72E-09 1.72E-09 3.34E-09 3.34E-09
|
|
4.43E-09 4.43E-09 5.29E-09 5.29E-09
|
|
-6.6929E-02 -6.6929E-02 1.2563E-01 1.2563E-01 6.2770E-01 6.2770E-01
|
|
9.9476E-01 9.9476E-01 1.2262E+00 1.2262E+00 1.5529E+00 1.5529E+00
|
|
Non-SCF case, kpt 63 ( 0.42857 0.50000 0.92857), residuals and eigenvalues=
|
|
4.93E-10 4.93E-10 6.08E-10 6.08E-10 3.85E-10 3.85E-10 2.45E-09 2.45E-09
|
|
8.29E-09 8.29E-09 2.35E-09 2.35E-09
|
|
-7.2591E-02 -7.2591E-02 1.4159E-01 1.4159E-01 5.9543E-01 5.9543E-01
|
|
1.0139E+00 1.0139E+00 1.2423E+00 1.2423E+00 1.5707E+00 1.5707E+00
|
|
Non-SCF case, kpt 64 ( 0.46429 0.50000 0.96429), residuals and eigenvalues=
|
|
5.92E-09 5.92E-09 1.89E-09 1.89E-09 6.98E-09 6.98E-09 1.50E-09 1.50E-09
|
|
4.25E-09 4.25E-09 2.86E-09 2.86E-09
|
|
-7.6183E-02 -7.6183E-02 1.5293E-01 1.5293E-01 5.7428E-01 5.7428E-01
|
|
1.0245E+00 1.0245E+00 1.2543E+00 1.2543E+00 1.5880E+00 1.5880E+00
|
|
Non-SCF case, kpt 65 ( 0.50000 0.50000 1.00000), residuals and eigenvalues=
|
|
5.34E-15 5.92E-15 8.44E-15 8.27E-15 8.27E-15 1.07E-14 1.19E-14 1.25E-14
|
|
1.36E-14 1.38E-14 1.47E-13 2.38E-13
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
Non-SCF case, kpt 66 ( 0.47500 0.47500 0.95000), residuals and eigenvalues=
|
|
1.67E-09 8.09E-09 3.14E-09 7.91E-09 3.39E-09 1.77E-09 5.50E-09 9.45E-09
|
|
4.98E-09 3.01E-09 4.30E-09 9.33E-09
|
|
-7.6557E-02 -7.5866E-02 1.4764E-01 1.5854E-01 5.6826E-01 5.7985E-01
|
|
1.0235E+00 1.0258E+00 1.2480E+00 1.2610E+00 1.5734E+00 1.6036E+00
|
|
Non-SCF case, kpt 67 ( 0.45000 0.45000 0.90000), residuals and eigenvalues=
|
|
2.95E-09 7.32E-09 5.35E-09 3.95E-09 1.32E-09 1.85E-09 6.01E-09 4.16E-09
|
|
3.62E-09 4.73E-09 5.90E-09 5.04E-09
|
|
-7.4301E-02 -7.1239E-02 1.2294E-01 1.6298E-01 5.7244E-01 6.1544E-01
|
|
1.0108E+00 1.0199E+00 1.2195E+00 1.2672E+00 1.5238E+00 1.6223E+00
|
|
Non-SCF case, kpt 68 ( 0.42500 0.42500 0.85000), residuals and eigenvalues=
|
|
1.27E-09 3.16E-09 8.46E-09 1.33E-09 4.97E-09 1.96E-09 5.61E-10 3.23E-09
|
|
4.86E-09 4.46E-09 2.68E-09 8.30E-09
|
|
-7.1796E-02 -6.3539E-02 9.0604E-02 1.7027E-01 5.7937E-01 6.6681E-01
|
|
9.9079E-01 1.0108E+00 1.1801E+00 1.2764E+00 1.4664E+00 1.6419E+00
|
|
Non-SCF case, kpt 69 ( 0.40000 0.40000 0.80000), residuals and eigenvalues=
|
|
4.81E-09 9.16E-10 1.87E-09 3.96E-09 4.96E-09 3.47E-10 1.26E-09 9.12E-09
|
|
6.04E-09 8.24E-09 5.50E-09 5.68E-09
|
|
-7.2000E-02 -5.2784E-02 5.8953E-02 1.8032E-01 5.8899E-01 7.2795E-01
|
|
9.6500E-01 9.9942E-01 1.1356E+00 1.2875E+00 1.4089E+00 1.6539E+00
|
|
Non-SCF case, kpt 70 ( 0.37500 0.37500 0.75000), residuals and eigenvalues=
|
|
6.65E-10 2.37E-09 2.22E-09 9.62E-09 1.97E-09 3.93E-09 2.58E-09 2.23E-09
|
|
2.45E-09 6.49E-09 3.14E-09 6.12E-09
|
|
-8.0832E-02 -3.8998E-02 3.7294E-02 1.9294E-01 6.0120E-01 7.9437E-01
|
|
9.3512E-01 9.8653E-01 1.0897E+00 1.2989E+00 1.3543E+00 1.6548E+00
|
|
Non-SCF case, kpt 71 ( 0.35000 0.35000 0.70000), residuals and eigenvalues=
|
|
2.14E-09 2.18E-09 7.13E-10 5.23E-10 4.30E-09 1.62E-09 4.17E-09 3.00E-09
|
|
2.26E-09 2.13E-09 1.32E-09 4.75E-09
|
|
-1.0291E-01 -2.2214E-02 3.2169E-02 2.0791E-01 6.1581E-01 8.6179E-01
|
|
9.0267E-01 9.7285E-01 1.0455E+00 1.3040E+00 1.3092E+00 1.6470E+00
|
|
Non-SCF case, kpt 72 ( 0.32500 0.32500 0.65000), residuals and eigenvalues=
|
|
5.33E-09 4.40E-09 3.19E-09 1.19E-09 1.92E-09 5.83E-09 4.96E-09 5.60E-09
|
|
5.15E-09 6.37E-10 2.18E-09 7.00E-09
|
|
-1.3445E-01 -2.4700E-03 4.0892E-02 2.2490E-01 6.3254E-01 8.6893E-01
|
|
9.2093E-01 9.5902E-01 1.0103E+00 1.2588E+00 1.3170E+00 1.6355E+00
|
|
Non-SCF case, kpt 73 ( 0.30000 0.30000 0.60000), residuals and eigenvalues=
|
|
1.87E-09 3.44E-09 5.99E-09 8.19E-09 2.04E-09 3.78E-09 2.25E-09 2.07E-09
|
|
4.14E-09 7.05E-09 5.25E-09 9.46E-09
|
|
-1.6940E-01 2.0171E-02 5.8011E-02 2.4350E-01 6.5090E-01 8.3498E-01
|
|
9.3055E-01 9.4555E-01 1.0226E+00 1.2194E+00 1.3208E+00 1.6253E+00
|
|
Non-SCF case, kpt 74 ( 0.27500 0.27500 0.55000), residuals and eigenvalues=
|
|
9.96E-10 2.42E-09 4.22E-09 8.22E-10 7.19E-09 5.10E-09 5.64E-09 1.67E-09
|
|
8.22E-09 8.30E-09 4.49E-09 5.83E-09
|
|
-2.0437E-01 4.5648E-02 8.0479E-02 2.6324E-01 6.7011E-01 8.0175E-01
|
|
8.9796E-01 9.3309E-01 1.0717E+00 1.1866E+00 1.3196E+00 1.6202E+00
|
|
Non-SCF case, kpt 75 ( 0.25000 0.25000 0.50000), residuals and eigenvalues=
|
|
5.35E-10 1.18E-09 2.19E-09 2.45E-09 9.22E-09 9.40E-09 3.11E-09 1.67E-09
|
|
8.33E-09 8.17E-09 3.46E-09 8.17E-08
|
|
-2.3780E-01 7.3854E-02 1.0683E-01 2.8354E-01 6.8893E-01 7.6988E-01
|
|
8.6080E-01 9.2245E-01 1.1158E+00 1.1609E+00 1.3129E+00 1.6208E+00
|
|
Non-SCF case, kpt 76 ( 0.22500 0.22500 0.45000), residuals and eigenvalues=
|
|
5.11E-10 3.80E-09 9.78E-10 4.01E-09 7.53E-09 3.16E-10 3.15E-09 7.43E-10
|
|
5.00E-09 7.90E-10 2.88E-09 2.06E-05
|
|
-2.6890E-01 1.0468E-01 1.3628E-01 3.0376E-01 7.0547E-01 7.3996E-01
|
|
8.2456E-01 9.1478E-01 1.1430E+00 1.1468E+00 1.3009E+00 1.6221E+00
|
|
Non-SCF case, kpt 77 ( 0.20000 0.20000 0.40000), residuals and eigenvalues=
|
|
2.31E-09 2.32E-09 7.37E-09 3.93E-09 3.50E-09 4.87E-09 1.38E-09 3.54E-09
|
|
1.34E-09 2.23E-09 2.76E-09 2.15E-04
|
|
-2.9724E-01 1.3796E-01 1.6823E-01 3.2318E-01 7.1236E-01 7.1715E-01
|
|
7.9010E-01 9.1128E-01 1.1336E+00 1.1633E+00 1.2853E+00 1.6118E+00
|
|
Non-SCF case, kpt 78 ( 0.17500 0.17500 0.35000), residuals and eigenvalues=
|
|
1.29E-09 2.06E-09 6.79E-09 3.29E-09 2.57E-09 4.63E-10 6.25E-09 2.35E-09
|
|
9.10E-09 7.28E-09 1.61E-09 2.64E-04
|
|
-3.2256E-01 1.7345E-01 2.0216E-01 3.4114E-01 6.8741E-01 7.2144E-01
|
|
7.5763E-01 9.1257E-01 1.1333E+00 1.1675E+00 1.2691E+00 1.5835E+00
|
|
Non-SCF case, kpt 79 ( 0.15000 0.15000 0.30000), residuals and eigenvalues=
|
|
9.50E-09 1.00E-09 1.83E-09 2.37E-09 3.70E-09 5.64E-09 1.74E-09 1.64E-09
|
|
5.49E-09 1.32E-09 5.18E-09 2.90E-05
|
|
-3.4471E-01 2.1081E-01 2.3745E-01 3.5706E-01 6.6540E-01 7.1693E-01
|
|
7.2706E-01 9.1737E-01 1.1425E+00 1.1626E+00 1.2567E+00 1.5443E+00
|
|
Non-SCF case, kpt 80 ( 0.12500 0.12500 0.25000), residuals and eigenvalues=
|
|
6.61E-09 4.82E-10 1.21E-09 1.45E-09 4.85E-09 2.89E-09 7.00E-10 6.48E-10
|
|
2.70E-09 3.58E-09 6.00E-09 5.84E-06
|
|
-3.6358E-01 2.4955E-01 2.7333E-01 3.7052E-01 6.4649E-01 6.9826E-01
|
|
7.0395E-01 9.2258E-01 1.1519E+00 1.1616E+00 1.2532E+00 1.5041E+00
|
|
Non-SCF case, kpt 81 ( 0.10000 0.10000 0.20000), residuals and eigenvalues=
|
|
2.10E-09 4.78E-09 5.96E-09 6.31E-09 1.22E-09 2.12E-09 3.12E-09 6.69E-09
|
|
1.47E-09 8.87E-09 3.99E-09 7.69E-05
|
|
-3.7909E-01 2.8886E-01 3.0874E-01 3.8132E-01 6.3083E-01 6.7121E-01
|
|
6.8398E-01 9.2530E-01 1.1380E+00 1.1906E+00 1.2621E+00 1.4681E+00
|
|
Non-SCF case, kpt 82 ( 0.07500 0.07500 0.15000), residuals and eigenvalues=
|
|
4.73E-09 1.64E-09 1.82E-09 1.57E-09 4.00E-09 1.50E-09 9.50E-09 4.12E-09
|
|
3.12E-09 2.55E-09 2.58E-09 1.20E-04
|
|
-3.9119E-01 3.2732E-01 3.4213E-01 3.8946E-01 6.1855E-01 6.4623E-01
|
|
6.5924E-01 9.2480E-01 1.1235E+00 1.2291E+00 1.2844E+00 1.4393E+00
|
|
Non-SCF case, kpt 83 ( 0.05000 0.05000 0.10000), residuals and eigenvalues=
|
|
7.54E-09 7.58E-09 4.47E-09 4.28E-09 4.54E-09 4.91E-09 2.57E-09 6.66E-09
|
|
2.72E-09 2.46E-09 6.14E-09 1.15E-04
|
|
-3.9986E-01 3.6233E-01 3.7104E-01 3.9506E-01 6.0971E-01 6.2449E-01
|
|
6.3315E-01 9.2244E-01 1.1109E+00 1.2768E+00 1.3174E+00 1.4187E+00
|
|
Non-SCF case, kpt 84 ( 0.02500 0.02500 0.05000), residuals and eigenvalues=
|
|
3.83E-10 1.46E-09 6.19E-09 8.37E-09 4.81E-09 2.77E-09 2.95E-10 9.33E-09
|
|
1.26E-09 9.40E-09 7.13E-09 9.57E-05
|
|
-4.0507E-01 3.8895E-01 3.9170E-01 3.9835E-01 6.0439E-01 6.0865E-01
|
|
6.1150E-01 9.2014E-01 1.1023E+00 1.3329E+00 1.3568E+00 1.4063E+00
|
|
Non-SCF case, kpt 85 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.36E-15 7.49E-15 1.62E-14 8.30E-15 1.61E-14 1.28E-14 8.27E-15 1.03E-14
|
|
1.28E-14 9.29E-09 9.77E-07 3.31E-14
|
|
-4.0681E-01 3.9943E-01 3.9943E-01 3.9943E-01 6.0260E-01 6.0260E-01
|
|
6.0260E-01 9.1923E-01 1.0993E+00 1.3925E+00 1.3925E+00 1.4021E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 15, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.977E-09, diffor: 0.000E+00, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 33.217E-10; max= 99.774E-10
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS15_EIG
|
|
Eigenvalues (hartree) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.4583 0.0000 0.0000 (reduced coord)
|
|
-0.20096 -0.09127 0.29321 0.29321 0.70843 0.70843 0.74185 0.96702
|
|
1.19516 1.29724 1.34469 1.34469
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.4167 0.0000 0.0000 (reduced coord)
|
|
-0.23215 -0.05117 0.29666 0.29666 0.70803 0.70803 0.73925 0.96619
|
|
1.18491 1.30786 1.31699 1.31699
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.3750 0.0000 0.0000 (reduced coord)
|
|
-0.26362 -0.00497 0.30236 0.30236 0.70660 0.70660 0.73482 0.96426
|
|
1.17398 1.28440 1.28440 1.31881
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.3333 0.0000 0.0000 (reduced coord)
|
|
-0.29285 0.04456 0.31026 0.31026 0.70313 0.70313 0.72835 0.96070
|
|
1.16513 1.25499 1.25499 1.32638
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.2917 0.0000 0.0000 (reduced coord)
|
|
-0.31913 0.09634 0.32023 0.32023 0.69648 0.69648 0.71960 0.95540
|
|
1.15876 1.23360 1.23360 1.32981
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.34215 0.14960 0.33207 0.33207 0.68591 0.68591 0.70811 0.94864
|
|
1.15338 1.22307 1.22307 1.33090
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.2083 0.0000 0.0000 (reduced coord)
|
|
-0.36179 0.20345 0.34542 0.34542 0.67142 0.67142 0.69347 0.94124
|
|
1.14641 1.22472 1.22472 1.33380
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.1667 0.0000 0.0000 (reduced coord)
|
|
-0.37794 0.25665 0.35971 0.35971 0.65401 0.65401 0.67537 0.93406
|
|
1.13615 1.23859 1.23859 1.34235
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.1250 0.0000 0.0000 (reduced coord)
|
|
-0.39054 0.30738 0.37401 0.37401 0.63566 0.63566 0.65402 0.92786
|
|
1.12345 1.26392 1.26392 1.35757
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.0833 0.0000 0.0000 (reduced coord)
|
|
-0.39957 0.35250 0.38681 0.38681 0.61898 0.61898 0.63109 0.92314
|
|
1.11119 1.29954 1.29954 1.37695
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.0417 0.0000 0.0000 (reduced coord)
|
|
-0.40500 0.38623 0.39601 0.39601 0.60702 0.60702 0.61115 0.92022
|
|
1.10244 1.34421 1.34421 1.39459
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39254 1.40208
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0357 0.0357 (reduced coord)
|
|
-0.40504 0.39166 0.39166 0.39526 0.60120 0.61187 0.61187 0.92005
|
|
1.10241 1.31803 1.39478 1.40625
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0714 0.0714 (reduced coord)
|
|
-0.39972 0.37185 0.37185 0.38311 0.59708 0.63616 0.63616 0.92075
|
|
1.11150 1.24468 1.40150 1.41874
|
|
kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1071 0.1071 (reduced coord)
|
|
-0.39087 0.34595 0.34595 0.36379 0.59080 0.66944 0.66944 0.91582
|
|
1.12576 1.18552 1.41270 1.43943
|
|
kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1429 0.1429 (reduced coord)
|
|
-0.37851 0.31807 0.31807 0.33835 0.58310 0.70755 0.70755 0.89756
|
|
1.14401 1.14872 1.42839 1.46806
|
|
kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1786 0.1786 (reduced coord)
|
|
-0.36268 0.29040 0.29040 0.30776 0.57471 0.74806 0.74806 0.86323
|
|
1.13649 1.16481 1.44856 1.50409
|
|
kpt# 19, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2143 0.2143 (reduced coord)
|
|
-0.34340 0.26418 0.26418 0.27286 0.56639 0.78959 0.78959 0.81893
|
|
1.14178 1.18656 1.47322 1.54648
|
|
kpt# 20, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2500 0.2500 (reduced coord)
|
|
-0.32074 0.23439 0.24013 0.24013 0.55883 0.77230 0.83118 0.83118
|
|
1.15607 1.20780 1.50235 1.59288
|
|
kpt# 21, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2857 0.2857 (reduced coord)
|
|
-0.29478 0.19299 0.21870 0.21870 0.55259 0.72794 0.87201 0.87201
|
|
1.17387 1.22702 1.63752 1.63752
|
|
kpt# 22, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3214 0.3214 (reduced coord)
|
|
-0.26560 0.14937 0.20020 0.20020 0.54817 0.68804 0.91119 0.91119
|
|
1.19230 1.24303 1.66666 1.66666
|
|
kpt# 23, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3571 0.3571 (reduced coord)
|
|
-0.23334 0.10419 0.18484 0.18484 0.54597 0.65343 0.94756 0.94756
|
|
1.20976 1.25498 1.66578 1.66578
|
|
kpt# 24, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3929 0.3929 (reduced coord)
|
|
-0.19815 0.05822 0.17275 0.17275 0.54637 0.62427 0.97958 0.97958
|
|
1.22554 1.26235 1.64442 1.64442
|
|
kpt# 25, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4286 0.4286 (reduced coord)
|
|
-0.16025 0.01220 0.16406 0.16406 0.54975 0.60036 1.00520 1.00520
|
|
1.23922 1.26521 1.62001 1.62001
|
|
kpt# 26, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4643 0.4643 (reduced coord)
|
|
-0.11989 -0.03321 0.15881 0.15881 0.55646 0.58137 1.02199 1.02199
|
|
1.25042 1.26387 1.60221 1.60221
|
|
kpt# 27, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
kpt# 28, nband= 12, wtk= 1.00000, kpt= 0.0357 0.5000 0.5357 (reduced coord)
|
|
-0.07618 -0.07618 0.15293 0.15293 0.57428 0.57428 1.02450 1.02450
|
|
1.25435 1.25435 1.58800 1.58800
|
|
kpt# 29, nband= 12, wtk= 1.00000, kpt= 0.0714 0.5000 0.5714 (reduced coord)
|
|
-0.07259 -0.07259 0.14159 0.14159 0.59543 0.59543 1.01387 1.01387
|
|
1.24231 1.24231 1.57072 1.57072
|
|
kpt# 30, nband= 12, wtk= 1.00000, kpt= 0.1071 0.5000 0.6071 (reduced coord)
|
|
-0.06693 -0.06693 0.12563 0.12563 0.62770 0.62770 0.99476 0.99476
|
|
1.22617 1.22617 1.55289 1.55289
|
|
kpt# 31, nband= 12, wtk= 1.00000, kpt= 0.1429 0.5000 0.6429 (reduced coord)
|
|
-0.05979 -0.05979 0.10806 0.10806 0.66796 0.66796 0.96622 0.96622
|
|
1.21033 1.21033 1.53876 1.53876
|
|
kpt# 32, nband= 12, wtk= 1.00000, kpt= 0.1786 0.5000 0.6786 (reduced coord)
|
|
-0.05228 -0.05228 0.09188 0.09188 0.71289 0.71289 0.92941 0.92941
|
|
1.19812 1.19812 1.52917 1.52917
|
|
kpt# 33, nband= 12, wtk= 1.00000, kpt= 0.2143 0.5000 0.7143 (reduced coord)
|
|
-0.04620 -0.04620 0.08015 0.08015 0.75739 0.75739 0.88927 0.88927
|
|
1.19077 1.19077 1.52372 1.52372
|
|
kpt# 34, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-0.04379 -0.04379 0.07578 0.07578 0.78270 0.78270 0.86526 0.86526
|
|
1.18834 1.18834 1.52196 1.52196
|
|
kpt# 35, nband= 12, wtk= 1.00000, kpt= 0.2750 0.4750 0.7500 (reduced coord)
|
|
-0.05710 -0.03504 0.06227 0.09776 0.74556 0.79210 0.87511 0.88434
|
|
1.16394 1.21206 1.49229 1.55007
|
|
kpt# 36, nband= 12, wtk= 1.00000, kpt= 0.3000 0.4500 0.7500 (reduced coord)
|
|
-0.06747 -0.03433 0.05150 0.12873 0.69339 0.79534 0.89238 0.92016
|
|
1.13861 1.23598 1.45503 1.58207
|
|
kpt# 37, nband= 12, wtk= 1.00000, kpt= 0.3250 0.4250 0.7500 (reduced coord)
|
|
-0.07489 -0.03633 0.04365 0.16008 0.64646 0.79541 0.91216 0.95375
|
|
1.11493 1.25993 1.41383 1.61499
|
|
kpt# 38, nband= 12, wtk= 1.00000, kpt= 0.3500 0.4000 0.7500 (reduced coord)
|
|
-0.07935 -0.03826 0.03889 0.18390 0.61334 0.79471 0.92852 0.97775
|
|
1.09683 1.28396 1.37509 1.64290
|
|
kpt# 39, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-0.08083 -0.03900 0.03729 0.19294 0.60120 0.79437 0.93512 0.98653
|
|
1.08972 1.29889 1.35432 1.65480
|
|
kpt# 40, nband= 12, wtk= 1.00000, kpt= 0.3889 0.3889 0.7222 (reduced coord)
|
|
-0.09682 -0.03420 0.04383 0.20188 0.60991 0.83302 0.91374 0.97104
|
|
1.07165 1.30357 1.33031 1.64115
|
|
kpt# 41, nband= 12, wtk= 1.00000, kpt= 0.4028 0.4028 0.6944 (reduced coord)
|
|
-0.11584 -0.04461 0.07458 0.21312 0.62112 0.87225 0.88543 0.94100
|
|
1.06834 1.30561 1.31679 1.60303
|
|
kpt# 42, nband= 12, wtk= 1.00000, kpt= 0.4167 0.4167 0.6667 (reduced coord)
|
|
-0.13328 -0.05997 0.11426 0.22623 0.63467 0.85246 0.90290 0.90979
|
|
1.07547 1.30549 1.31260 1.54928
|
|
kpt# 43, nband= 12, wtk= 1.00000, kpt= 0.4306 0.4306 0.6389 (reduced coord)
|
|
-0.14837 -0.07492 0.15594 0.24058 0.65012 0.81760 0.86418 0.93967
|
|
1.09111 1.30372 1.31569 1.49227
|
|
kpt# 44, nband= 12, wtk= 1.00000, kpt= 0.4444 0.4444 0.6111 (reduced coord)
|
|
-0.16085 -0.08788 0.19660 0.25535 0.66670 0.78372 0.82633 0.95967
|
|
1.11525 1.30114 1.32376 1.44039
|
|
kpt# 45, nband= 12, wtk= 1.00000, kpt= 0.4583 0.4583 0.5833 (reduced coord)
|
|
-0.17063 -0.09827 0.23369 0.26938 0.68308 0.75351 0.79233 0.96879
|
|
1.14488 1.29832 1.33441 1.39902
|
|
kpt# 46, nband= 12, wtk= 1.00000, kpt= 0.4722 0.4722 0.5556 (reduced coord)
|
|
-0.17764 -0.10583 0.26425 0.28120 0.69712 0.72948 0.76506 0.97021
|
|
1.17317 1.29567 1.34511 1.37171
|
|
kpt# 47, nband= 12, wtk= 1.00000, kpt= 0.4861 0.4861 0.5278 (reduced coord)
|
|
-0.18185 -0.11042 0.28477 0.28921 0.70599 0.71390 0.74800 0.96837
|
|
1.19283 1.29347 1.35314 1.35903
|
|
kpt# 48, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
kpt# 49, nband= 12, wtk= 1.00000, kpt= 0.4750 0.5000 0.5250 (reduced coord)
|
|
-0.18174 -0.11029 0.28425 0.28893 0.70628 0.71372 0.74854 0.96846
|
|
1.19228 1.29353 1.35330 1.35892
|
|
kpt# 50, nband= 12, wtk= 1.00000, kpt= 0.4500 0.5000 0.5500 (reduced coord)
|
|
-0.17719 -0.10535 0.26287 0.27958 0.70106 0.72361 0.76955 0.97039
|
|
1.17074 1.29543 1.34909 1.36922
|
|
kpt# 51, nband= 12, wtk= 1.00000, kpt= 0.4250 0.5000 0.5750 (reduced coord)
|
|
-0.16962 -0.09719 0.23244 0.26421 0.69608 0.73273 0.80582 0.96938
|
|
1.13817 1.29552 1.34962 1.39112
|
|
kpt# 52, nband= 12, wtk= 1.00000, kpt= 0.4000 0.5000 0.6000 (reduced coord)
|
|
-0.15907 -0.08599 0.19726 0.24338 0.69426 0.74214 0.85001 0.96294
|
|
1.10078 1.29218 1.35685 1.42573
|
|
kpt# 53, nband= 12, wtk= 1.00000, kpt= 0.3750 0.5000 0.6250 (reduced coord)
|
|
-0.14560 -0.07207 0.16049 0.21807 0.69742 0.75280 0.89287 0.95085
|
|
1.06726 1.28523 1.37055 1.46962
|
|
kpt# 54, nband= 12, wtk= 1.00000, kpt= 0.3500 0.5000 0.6500 (reduced coord)
|
|
-0.12930 -0.05605 0.12456 0.18960 0.70622 0.76479 0.91804 0.93449
|
|
1.05350 1.27483 1.39037 1.51560
|
|
kpt# 55, nband= 12, wtk= 1.00000, kpt= 0.3250 0.5000 0.6750 (reduced coord)
|
|
-0.11035 -0.03948 0.09202 0.15945 0.72048 0.77753 0.91049 0.91564
|
|
1.07391 1.26061 1.41626 1.55238
|
|
kpt# 56, nband= 12, wtk= 1.00000, kpt= 0.3000 0.5000 0.7000 (reduced coord)
|
|
-0.08908 -0.02673 0.06777 0.12913 0.73942 0.78913 0.88647 0.89610
|
|
1.11244 1.24195 1.44802 1.56646
|
|
kpt# 57, nband= 12, wtk= 1.00000, kpt= 0.2750 0.5000 0.7250 (reduced coord)
|
|
-0.06624 -0.02740 0.06161 0.10034 0.76145 0.79373 0.86684 0.87801
|
|
1.15259 1.21813 1.48444 1.55322
|
|
kpt# 58, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-0.04379 -0.04379 0.07578 0.07578 0.78270 0.78270 0.86526 0.86526
|
|
1.18834 1.18834 1.52196 1.52196
|
|
kpt# 59, nband= 12, wtk= 1.00000, kpt= 0.2857 0.5000 0.7857 (reduced coord)
|
|
-0.04620 -0.04620 0.08015 0.08015 0.75739 0.75739 0.88927 0.88927
|
|
1.19077 1.19077 1.52372 1.52372
|
|
kpt# 60, nband= 12, wtk= 1.00000, kpt= 0.3214 0.5000 0.8214 (reduced coord)
|
|
-0.05228 -0.05228 0.09188 0.09188 0.71289 0.71289 0.92941 0.92941
|
|
1.19812 1.19812 1.52917 1.52917
|
|
kpt# 61, nband= 12, wtk= 1.00000, kpt= 0.3571 0.5000 0.8571 (reduced coord)
|
|
-0.05979 -0.05979 0.10806 0.10806 0.66796 0.66796 0.96622 0.96622
|
|
1.21033 1.21033 1.53876 1.53876
|
|
kpt# 62, nband= 12, wtk= 1.00000, kpt= 0.3929 0.5000 0.8929 (reduced coord)
|
|
-0.06693 -0.06693 0.12563 0.12563 0.62770 0.62770 0.99476 0.99476
|
|
1.22617 1.22617 1.55289 1.55289
|
|
kpt# 63, nband= 12, wtk= 1.00000, kpt= 0.4286 0.5000 0.9286 (reduced coord)
|
|
-0.07259 -0.07259 0.14159 0.14159 0.59543 0.59543 1.01387 1.01387
|
|
1.24231 1.24231 1.57072 1.57072
|
|
kpt# 64, nband= 12, wtk= 1.00000, kpt= 0.4643 0.5000 0.9643 (reduced coord)
|
|
-0.07618 -0.07618 0.15293 0.15293 0.57428 0.57428 1.02450 1.02450
|
|
1.25435 1.25435 1.58800 1.58800
|
|
kpt# 65, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 1.0000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
kpt# 66, nband= 12, wtk= 1.00000, kpt= 0.4750 0.4750 0.9500 (reduced coord)
|
|
-0.07656 -0.07587 0.14764 0.15854 0.56826 0.57985 1.02349 1.02580
|
|
1.24805 1.26096 1.57340 1.60359
|
|
kpt# 67, nband= 12, wtk= 1.00000, kpt= 0.4500 0.4500 0.9000 (reduced coord)
|
|
-0.07430 -0.07124 0.12294 0.16298 0.57244 0.61544 1.01078 1.01989
|
|
1.21949 1.26717 1.52379 1.62232
|
|
kpt# 68, nband= 12, wtk= 1.00000, kpt= 0.4250 0.4250 0.8500 (reduced coord)
|
|
-0.07180 -0.06354 0.09060 0.17027 0.57937 0.66681 0.99079 1.01080
|
|
1.18010 1.27644 1.46640 1.64195
|
|
kpt# 69, nband= 12, wtk= 1.00000, kpt= 0.4000 0.4000 0.8000 (reduced coord)
|
|
-0.07200 -0.05278 0.05895 0.18032 0.58899 0.72795 0.96500 0.99942
|
|
1.13562 1.28747 1.40894 1.65388
|
|
kpt# 70, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-0.08083 -0.03900 0.03729 0.19294 0.60120 0.79437 0.93512 0.98653
|
|
1.08972 1.29889 1.35432 1.65480
|
|
kpt# 71, nband= 12, wtk= 1.00000, kpt= 0.3500 0.3500 0.7000 (reduced coord)
|
|
-0.10291 -0.02221 0.03217 0.20791 0.61581 0.86179 0.90267 0.97285
|
|
1.04546 1.30398 1.30919 1.64697
|
|
kpt# 72, nband= 12, wtk= 1.00000, kpt= 0.3250 0.3250 0.6500 (reduced coord)
|
|
-0.13445 -0.00247 0.04089 0.22490 0.63254 0.86893 0.92093 0.95902
|
|
1.01027 1.25879 1.31699 1.63546
|
|
kpt# 73, nband= 12, wtk= 1.00000, kpt= 0.3000 0.3000 0.6000 (reduced coord)
|
|
-0.16940 0.02017 0.05801 0.24350 0.65090 0.83498 0.93055 0.94555
|
|
1.02261 1.21944 1.32081 1.62528
|
|
kpt# 74, nband= 12, wtk= 1.00000, kpt= 0.2750 0.2750 0.5500 (reduced coord)
|
|
-0.20437 0.04565 0.08048 0.26324 0.67011 0.80175 0.89796 0.93309
|
|
1.07169 1.18658 1.31962 1.62015
|
|
kpt# 75, nband= 12, wtk= 1.00000, kpt= 0.2500 0.2500 0.5000 (reduced coord)
|
|
-0.23780 0.07385 0.10683 0.28354 0.68893 0.76988 0.86080 0.92245
|
|
1.11584 1.16087 1.31286 1.62085
|
|
kpt# 76, nband= 12, wtk= 1.00000, kpt= 0.2250 0.2250 0.4500 (reduced coord)
|
|
-0.26890 0.10468 0.13628 0.30376 0.70547 0.73996 0.82456 0.91478
|
|
1.14298 1.14678 1.30091 1.62206
|
|
kpt# 77, nband= 12, wtk= 1.00000, kpt= 0.2000 0.2000 0.4000 (reduced coord)
|
|
-0.29724 0.13796 0.16823 0.32318 0.71236 0.71715 0.79010 0.91128
|
|
1.13357 1.16331 1.28531 1.61179
|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.1750 0.1750 0.3500 (reduced coord)
|
|
-0.32256 0.17345 0.20216 0.34114 0.68741 0.72144 0.75763 0.91257
|
|
1.13327 1.16751 1.26912 1.58355
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.1500 0.1500 0.3000 (reduced coord)
|
|
-0.34471 0.21081 0.23745 0.35706 0.66540 0.71693 0.72706 0.91737
|
|
1.14254 1.16264 1.25675 1.54432
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
|
|
-0.36358 0.24955 0.27333 0.37052 0.64649 0.69826 0.70395 0.92258
|
|
1.15186 1.16164 1.25317 1.50406
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.1000 0.1000 0.2000 (reduced coord)
|
|
-0.37909 0.28886 0.30874 0.38132 0.63083 0.67121 0.68398 0.92530
|
|
1.13797 1.19059 1.26214 1.46814
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.0750 0.0750 0.1500 (reduced coord)
|
|
-0.39119 0.32732 0.34213 0.38946 0.61855 0.64623 0.65924 0.92480
|
|
1.12350 1.22912 1.28437 1.43932
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.0500 0.0500 0.1000 (reduced coord)
|
|
-0.39986 0.36233 0.37104 0.39506 0.60971 0.62449 0.63315 0.92244
|
|
1.11090 1.27678 1.31743 1.41866
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.0250 0.0250 0.0500 (reduced coord)
|
|
-0.40507 0.38895 0.39170 0.39835 0.60439 0.60865 0.61150 0.92014
|
|
1.10233 1.33295 1.35678 1.40634
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39254 1.40208
|
|
Eigenvalues ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.4583 0.0000 0.0000 (reduced coord)
|
|
-5.46827 -2.48354 7.97868 7.97868 19.27732 19.27732 20.18676 26.31401
|
|
32.52204 35.29957 36.59097 36.59097
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.4167 0.0000 0.0000 (reduced coord)
|
|
-6.31705 -1.39230 8.07245 8.07245 19.26654 19.26654 20.11604 26.29138
|
|
32.24303 35.58874 35.83720 35.83720
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.3750 0.0000 0.0000 (reduced coord)
|
|
-7.17355 -0.13525 8.22771 8.22771 19.22746 19.22746 19.99547 26.23894
|
|
31.94572 34.95026 34.95026 35.88659
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.3333 0.0000 0.0000 (reduced coord)
|
|
-7.96894 1.21242 8.44248 8.44248 19.13304 19.13304 19.81954 26.14209
|
|
31.70473 34.15007 34.15007 36.09262
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.2917 0.0000 0.0000 (reduced coord)
|
|
-8.68385 2.62154 8.71402 8.71402 18.95228 18.95228 19.58119 25.99774
|
|
31.53146 33.56806 33.56806 36.18584
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-9.31049 4.07088 9.03609 9.03609 18.66445 18.66445 19.26862 25.81374
|
|
31.38508 33.28151 33.28151 36.21561
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.2083 0.0000 0.0000 (reduced coord)
|
|
-9.84474 5.53602 9.39943 9.39944 18.27017 18.27017 18.87038 25.61244
|
|
31.19534 33.32620 33.32620 36.29453
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.1667 0.0000 0.0000 (reduced coord)
|
|
-10.28417 6.98389 9.78822 9.78822 17.79660 17.79660 18.37775 25.41715
|
|
30.91615 33.70382 33.70382 36.52707
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.1250 0.0000 0.0000 (reduced coord)
|
|
-10.62722 8.36433 10.17739 10.17739 17.29731 17.29731 17.79690 25.24825
|
|
30.57075 34.39303 34.39303 36.94140
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.0833 0.0000 0.0000 (reduced coord)
|
|
-10.87290 9.59205 10.52552 10.52552 16.84341 16.84341 17.17275 25.11986
|
|
30.23709 35.36217 35.36217 37.46870
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.0417 0.0000 0.0000 (reduced coord)
|
|
-11.02056 10.50987 10.77591 10.77591 16.51780 16.51780 16.63020 25.04033
|
|
29.99901 36.57792 36.57792 37.94866
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86906 10.86906 10.86906 16.39757 16.39757 16.39757 25.01359
|
|
29.91320 37.89255 37.89284 38.15260
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0357 0.0357 (reduced coord)
|
|
-11.02157 10.65765 10.65765 10.75556 16.35952 16.64990 16.64990 25.03595
|
|
29.99818 35.86543 37.95390 38.26609
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0714 0.0714 (reduced coord)
|
|
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|
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|
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|
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kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.0250 0.0250 0.0500 (reduced coord)
|
|
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|
|
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|
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kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
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|
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|
|
================================================================================
|
|
== DATASET 16 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 16, }
|
|
dimensions: {natom: 2, nkpt: 85, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 12.
|
|
|
|
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 15.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 11.
|
|
|
|
mkfilename : get1den/=0, take file _DEN from output of DATASET 14.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 2 ipert= 1
|
|
3) idir= 3 ipert= 1
|
|
4) idir= 1 ipert= 2
|
|
5) idir= 2 ipert= 2
|
|
6) idir= 3 ipert= 2
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.198E-10; max= 99.550E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.99454519E+04 eigvalue= -8.32882991E+02 local= -1.00598137E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.37355665E+02 Hartree= 2.60397974E+01 xc= -8.86202350E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.13831750E+03 enl0= 8.75676299E+03 enl1= -5.11043728E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.12767150E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730977E+01 fr.nonlo= 2.61571495E+04 Ewald= 2.00810916E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717694E+00 frxc 2 = 8.46330750E+00
|
|
Resulting in :
|
|
2DEtotal= 0.4952144856E+04 Ha. Also 2DEtotal= 0.134754714618E+06 eV
|
|
(2DErelax= -2.1276714968E+04 Ha. 2DEnonrelax= 2.6228859824E+04 Ha)
|
|
( non-var. 2DEtotal : 6.0799556932E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 37.080E-10; max= 99.963E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.03572665E+04 eigvalue= -8.59691782E+02 local= -1.02487773E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.37354366E+02 Hartree= 2.60393207E+01 xc= -8.86186221E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.16577542E+03 enl0= 9.07006266E+03 enl1= -5.23070263E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.19425677E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730947E+01 fr.nonlo= 2.67238446E+04 Ewald= 2.00810916E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717693E+00 frxc 2 = 8.46330738E+00
|
|
Resulting in :
|
|
2DEtotal= 0.4852987152E+04 Ha. Also 2DEtotal= 0.132056496249E+06 eV
|
|
(2DErelax= -2.1942567719E+04 Ha. 2DEnonrelax= 2.6795554871E+04 Ha)
|
|
( non-var. 2DEtotal : 5.7336454954E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.663E-10; max= 99.202E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.99257038E+04 eigvalue= -8.31297899E+02 local= -9.99699227E+03
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.37355692E+02 Hartree= 2.60399237E+01 xc= -8.86206868E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.25577958E+03 enl0= 8.67164548E+03 enl1= -5.11356392E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.12309784E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730946E+01 fr.nonlo= 2.61945348E+04 Ewald= 2.00810916E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717692E+00 frxc 2 = 8.46330734E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5035266696E+04 Ha. Also 2DEtotal= 0.137016574909E+06 eV
|
|
(2DErelax= -2.1230978395E+04 Ha. 2DEnonrelax= 2.6266245091E+04 Ha)
|
|
( non-var. 2DEtotal : 6.2974764299E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.745E-10; max= 99.552E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.99454552E+04 eigvalue= -8.32910040E+02 local= -1.00599225E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.37356129E+02 Hartree= 2.60399022E+01 xc= -8.86205020E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.13826042E+03 enl0= 8.75690497E+03 enl1= -5.11043026E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.12766929E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730985E+01 fr.nonlo= 2.61571261E+04 Ewald= 2.00810916E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717665E+00 frxc 2 = 8.46330874E+00
|
|
Resulting in :
|
|
2DEtotal= 0.4952143533E+04 Ha. Also 2DEtotal= 0.134754678605E+06 eV
|
|
(2DErelax= -2.1276692865E+04 Ha. 2DEnonrelax= 2.6228836398E+04 Ha)
|
|
( non-var. 2DEtotal : 6.0800703742E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.601E-10; max= 99.962E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.03493200E+04 eigvalue= -8.59038785E+02 local= -1.02454113E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.37356561E+02 Hartree= 2.60400795E+01 xc= -8.86211480E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.16787738E+03 enl0= 9.07186133E+03 enl1= -5.23071047E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.19426746E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730990E+01 fr.nonlo= 2.67238890E+04 Ewald= 2.00810916E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717669E+00 frxc 2 = 8.46330892E+00
|
|
Resulting in :
|
|
2DEtotal= 0.4852924761E+04 Ha. Also 2DEtotal= 0.132054798508E+06 eV
|
|
(2DErelax= -2.1942674554E+04 Ha. 2DEnonrelax= 2.6795599315E+04 Ha)
|
|
( non-var. 2DEtotal : 5.7336870888E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.380E-10; max= 99.825E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.99355475E+04 eigvalue= -8.32073436E+02 local= -1.00006817E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.37355066E+02 Hartree= 2.60396917E+01 xc= -8.86198960E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.25295944E+03 enl0= 8.66899060E+03 enl1= -5.11355161E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.12309511E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22731006E+01 fr.nonlo= 2.61945542E+04 Ewald= 2.00810916E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717668E+00 frxc 2 = 8.46330891E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5035313414E+04 Ha. Also 2DEtotal= 0.137017846172E+06 eV
|
|
(2DErelax= -2.1230951135E+04 Ha. 2DEnonrelax= 2.6266264550E+04 Ha)
|
|
( non-var. 2DEtotal : 6.2982894838E+02 Ha)
|
|
|
|
Components of the Sternheimer part only of the second-order derivatives of the electronic energy,
|
|
EIGR2D, in Ha unit.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -6.3860368175E+00 0.0000000000E+00
|
|
1 1 2 1 -1.8891562621E+00 -5.7832591363E-10
|
|
1 1 3 1 -1.8891550063E+00 -1.8118840833E-09
|
|
2 1 1 1 -1.8891562621E+00 5.7832569766E-10
|
|
2 1 2 1 -3.7783149133E+00 0.0000000000E+00
|
|
2 1 3 1 -1.8891562884E+00 -2.2964766655E-09
|
|
3 1 1 1 -1.8891550063E+00 1.8118834337E-09
|
|
3 1 2 1 -1.8891562884E+00 2.2964767696E-09
|
|
3 1 3 1 -3.7783096492E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 1.1960502158E+00 0.0000000000E+00
|
|
1 1 2 1 5.1699637218E-06 0.0000000000E+00
|
|
1 1 3 1 -1.2991587483E-07 0.0000000000E+00
|
|
2 1 1 1 5.1699637218E-06 0.0000000000E+00
|
|
2 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 -1.2991587483E-07 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 607.9955693161 0.0000000000
|
|
1 1 2 1 211.6221118907 0.0000000000
|
|
1 1 3 1 347.4477656341 0.0000000000
|
|
1 1 1 2 -608.2267303918 0.0000000000
|
|
1 1 2 2 -211.7760996723 0.0000000000
|
|
1 1 3 2 -347.5984960690 -0.0000000000
|
|
|
|
2 1 1 1 211.3581498106 0.0000000000
|
|
2 1 2 1 573.3645495360 0.0000000000
|
|
2 1 3 1 229.0248978126 0.0000000000
|
|
2 1 1 2 -211.5224541862 0.0000000000
|
|
2 1 2 2 -573.5756716684 0.0000000000
|
|
2 1 3 2 -229.1475778144 0.0000000000
|
|
|
|
3 1 1 1 348.8813011670 0.0000000000
|
|
3 1 2 1 230.5749420276 0.0000000000
|
|
3 1 3 1 629.7476429865 0.0000000000
|
|
3 1 1 2 -349.0291171781 -0.0000000000
|
|
3 1 2 2 -230.7041846124 0.0000000000
|
|
3 1 3 2 -630.0025069665 -0.0000000000
|
|
|
|
1 2 1 1 -608.2246856690 -0.0000000000
|
|
1 2 2 1 -211.7758695380 -0.0000000000
|
|
1 2 3 1 -347.5711053837 0.0000000000
|
|
1 2 1 2 608.0070374172 0.0000000000
|
|
1 2 2 2 211.6571210340 0.0000000000
|
|
1 2 3 2 347.4930254984 0.0000000000
|
|
|
|
2 2 1 1 -211.4924828443 -0.0000000000
|
|
2 2 2 1 -573.5542777550 -0.0000000000
|
|
2 2 3 1 -229.1345579889 -0.0000000000
|
|
2 2 1 2 211.3838621467 0.0000000000
|
|
2 2 2 2 573.3687088835 0.0000000000
|
|
2 2 3 2 229.0653898158 0.0000000000
|
|
|
|
3 2 1 1 -349.0712834279 0.0000000000
|
|
3 2 2 1 -230.7157722002 -0.0000000000
|
|
3 2 3 1 -630.0159599782 0.0000000000
|
|
3 2 1 2 348.9257263640 0.0000000000
|
|
3 2 2 2 230.6258133574 0.0000000000
|
|
3 2 3 2 629.8289483765 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 25.8492727764 -0.0000000000
|
|
1 1 2 1 -2.8868931122 0.0000000000
|
|
1 1 3 1 0.7468643717 -0.0000000000
|
|
1 1 1 2 -25.8492727764 0.0000000000
|
|
1 1 2 2 2.8868931122 -0.0000000000
|
|
1 1 3 2 -0.7468643717 0.0000000000
|
|
|
|
2 1 1 1 -2.8812379031 0.0000000000
|
|
2 1 2 1 36.4775986419 0.0000000000
|
|
2 1 3 1 -3.0033339050 -0.0000000000
|
|
2 1 1 2 2.8812379031 -0.0000000000
|
|
2 1 2 2 -36.4775986419 -0.0000000000
|
|
2 1 3 2 3.0033339050 0.0000000000
|
|
|
|
3 1 1 1 0.6883774214 -0.0000000000
|
|
3 1 2 1 -3.0789367765 -0.0000000000
|
|
3 1 3 1 24.2084829292 -0.0000000000
|
|
3 1 1 2 -0.6883774214 0.0000000000
|
|
3 1 2 2 3.0789367765 0.0000000000
|
|
3 1 3 2 -24.2084829292 0.0000000000
|
|
|
|
1 2 1 1 -25.8493627325 -0.0000000000
|
|
1 2 2 1 2.8857341184 0.0000000000
|
|
1 2 3 1 -0.7463445623 -0.0000000000
|
|
1 2 1 2 25.8493627325 0.0000000000
|
|
1 2 2 2 -2.8857341184 -0.0000000000
|
|
1 2 3 2 0.7463445623 0.0000000000
|
|
|
|
2 2 1 1 2.8820965904 0.0000000000
|
|
2 2 2 1 -36.4784161291 0.0000000000
|
|
2 2 3 1 3.0010050838 -0.0000000000
|
|
2 2 1 2 -2.8820965904 -0.0000000000
|
|
2 2 2 2 36.4784161291 -0.0000000000
|
|
2 2 3 2 -3.0010050838 0.0000000000
|
|
|
|
3 2 1 1 -0.6880880563 -0.0000000000
|
|
3 2 2 1 3.0810652216 -0.0000000000
|
|
3 2 3 1 -24.2072815000 -0.0000000000
|
|
3 2 1 2 0.6880880563 0.0000000000
|
|
3 2 2 2 -3.0810652216 0.0000000000
|
|
3 2 3 2 24.2072815000 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
-1.556333E-06 -7.968117E-07 -1.979332E-07 4.632644E-02 4.790106E-02
|
|
5.885590E-02
|
|
Phonon energies in meV :
|
|
- -4.234998E-02 -2.168235E-02 -5.386037E-03 1.260607E+03 1.303454E+03
|
|
- 1.601550E+03
|
|
Phonon frequencies in cm-1 :
|
|
- -3.415757E-01 -1.748800E-01 -4.344132E-02 1.016748E+04 1.051307E+04
|
|
- 1.291738E+04
|
|
Phonon frequencies in Thz :
|
|
- -1.024018E-02 -5.242769E-03 -1.302338E-03 3.048133E+02 3.151738E+02
|
|
- 3.872532E+02
|
|
Phonon energies in Kelvin :
|
|
- -4.914506E-01 -2.516129E-01 -6.250229E-02 1.462872E+04 1.512594E+04
|
|
- 1.858520E+04
|
|
Components of second-order derivatives of the electronic energy, EIGR2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -7.4612948542E+00 0.0000000000E+00
|
|
1 1 2 1 -2.5315789885E+00 0.0000000000E+00
|
|
1 1 3 1 -2.5315794333E+00 2.2893729848E-10
|
|
2 1 1 1 -2.5315789885E+00 0.0000000000E+00
|
|
2 1 2 1 -5.0631752909E+00 0.0000000000E+00
|
|
2 1 3 1 -2.5315796749E+00 3.1634895769E-10
|
|
3 1 1 1 -2.5315794333E+00 -2.2893794813E-10
|
|
3 1 2 1 -2.5315796749E+00 -3.1634885360E-10
|
|
3 1 3 1 -5.0631512378E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 1.1960502158E+00 0.0000000000E+00
|
|
1 1 2 1 5.1699637218E-06 0.0000000000E+00
|
|
1 1 3 1 -1.2991587483E-07 0.0000000000E+00
|
|
2 1 1 1 5.1699637218E-06 0.0000000000E+00
|
|
2 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 -1.2991587483E-07 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
|
|
================================================================================
|
|
|
|
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
|
|
Warning : the total shift must be computed through anaddb,
|
|
here, only the contribution of one q point is printed.
|
|
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
|
|
Phonons at gamma, also compute the Diagonal Debye-Waller shift of eigenvalues.
|
|
|
|
Eigenvalues (hartree) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 85 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.00043 -0.00095 -0.00222 -0.00222 -0.00288 -0.00288 0.00101 -0.00248
|
|
-0.00317 -0.00284 0.00029 0.00029
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.01175 -0.02592 -0.06029 -0.06029 -0.07849 -0.07849 0.02741 -0.06743
|
|
-0.08626 -0.07717 0.00786 0.00786
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
DDW corrections to eigenvalues at T=0 (hartree) for nkpt= 85 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
0.00033 0.00087 0.00225 0.00225 0.00217 0.00217 0.00041 0.00236
|
|
0.00296 0.00264 -0.00015 -0.00015
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
DDW corrections to eigenvalues at T=0 ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
0.00907 0.02377 0.06136 0.06136 0.05899 0.05899 0.01111 0.06433
|
|
0.08047 0.07186 -0.00403 -0.00403
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan+DDW corrs to eigenvalues at T=0 (hartree) for nkpt= 85 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.00010 -0.00008 0.00004 0.00004 -0.00072 -0.00072 0.00142 -0.00011
|
|
-0.00021 -0.00020 0.00014 0.00014
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fan+DDW corrs to eigenvalues at T=0 ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.00268 -0.00215 0.00107 0.00107 -0.01950 -0.01950 0.03852 -0.00311
|
|
-0.00579 -0.00531 0.00383 0.00383
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 21 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 21, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 796.875 796.819
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 21, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -11.922725882413 -1.192E+01 2.911E-01 8.328E+01
|
|
ETOT 2 -11.945614661826 -2.289E-02 4.807E-04 2.574E-01
|
|
ETOT 3 -11.945657908321 -4.325E-05 1.083E-04 1.417E-02
|
|
ETOT 4 -11.945656809427 1.099E-06 1.813E-04 1.334E-02
|
|
ETOT 5 -11.945661647118 -4.838E-06 4.552E-05 6.709E-05
|
|
ETOT 6 -11.945661669075 -2.196E-08 7.565E-05 1.946E-07
|
|
ETOT 7 -11.945661669117 -4.190E-11 1.774E-05 2.109E-10
|
|
|
|
At SCF step 7 vres2 = 2.11E-10 < tolvrs= 1.00E-08 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633560E-10
|
|
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886231E-09
|
|
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220361E-10
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 21, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: -4.190E-11, res2: 2.109E-10, residm: 1.774E-05, diffor: null, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.11969954E-03, 5.46220361E-10, 1.60886231E-09, ]
|
|
- [ 5.46220361E-10, -1.11969968E-03, -2.37633560E-10, ]
|
|
- [ 1.60886231E-09, -2.37633560E-10, -1.11969963E-03, ]
|
|
pressure_GPa: 3.2943E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -5.55241283E-09, 5.17370941E-08, 1.98690828E-08, ]
|
|
- [ 5.55241283E-09, -5.17370941E-08, -1.98690828E-08, ]
|
|
force_length_stats: {min: 5.56986234E-08, max: 5.56986234E-08, mean: 5.56986234E-08, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 18.537E-08; max= 17.738E-06
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 1.6874E-07; max dE/dt= 2.5063E-07; dE/dt below (all hartree)
|
|
1 -0.000000227342 -0.000000033092 -0.000000110461
|
|
2 0.000000250629 0.000000062472 0.000000197822
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000555241 0.00000005173709 0.00000001986908
|
|
2 0.00000000555241 -0.00000005173709 -0.00000001986908
|
|
frms,max,avg= 3.2157615E-08 5.1737094E-08 -7.000E-09 -6.088E-09 2.599E-09 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000028551652 0.00000266042812 0.00000102170923
|
|
2 0.00000028551652 -0.00000266042812 -0.00000102170923
|
|
frms,max,avg= 1.6536109E-06 2.6604281E-06 -3.600E-07 -3.130E-07 1.336E-07 e/A
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS21_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.39943 Average Vxc (hartree)= -0.50614
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39271 1.40208
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 10.86906 Average Vxc (eV)= -13.77273
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
|
|
29.91320 37.89256 37.89763 38.15260
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 21, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.14467682998358E+00
|
|
hartree : 1.03359821989624E+00
|
|
xc : -4.39530758336601E+00
|
|
Ewald energy : -1.29121750870816E+01
|
|
psp_core : 9.36307617913891E-01
|
|
local_psp : -4.85465180578579E+00
|
|
non_local_psp : -8.98109860677279E-01
|
|
total_energy : -1.19456616691169E+01
|
|
total_energy_eV : -3.25057985140029E+02
|
|
band_energy : 6.06254650255859E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633560E-10
|
|
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886231E-09
|
|
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220361E-10
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.2943E+01 GPa]
|
|
- sigma(1 1)= -3.29426922E+01 sigma(3 2)= -6.99141954E-06
|
|
- sigma(2 2)= -3.29426964E+01 sigma(3 1)= 4.73343553E-05
|
|
- sigma(3 3)= -3.29426948E+01 sigma(2 1)= 1.60703551E-05
|
|
|
|
================================================================================
|
|
== DATASET 22 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 22, }
|
|
dimensions: {natom: 2, nkpt: 85, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 21.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 21.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file teph_tdep_legacy_4o_DS21_WFK.nc
|
|
|
|
================================================================================
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS22_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
1.15E-14 8.93E-15 1.49E-14 1.23E-14 1.30E-14 1.65E-14 1.37E-14 2.13E-14
|
|
1.89E-14 1.73E-14 4.05E-14 2.38E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
Non-SCF case, kpt 2 ( 0.45833 0.00000 0.00000), residuals and eigenvalues=
|
|
9.65E-09 1.43E-09 7.19E-09 7.19E-09 3.93E-09 3.93E-09 3.29E-09 2.99E-09
|
|
1.71E-09 3.73E-09 1.37E-09 1.37E-09
|
|
-2.0096E-01 -9.1268E-02 2.9321E-01 2.9321E-01 7.0843E-01 7.0843E-01
|
|
7.4185E-01 9.6702E-01 1.1952E+00 1.2972E+00 1.3447E+00 1.3447E+00
|
|
Non-SCF case, kpt 3 ( 0.41667 0.00000 0.00000), residuals and eigenvalues=
|
|
6.41E-09 1.10E-09 9.51E-09 9.51E-09 1.00E-09 1.00E-09 3.79E-09 1.56E-09
|
|
1.56E-09 3.81E-09 4.46E-09 4.46E-09
|
|
-2.3215E-01 -5.1166E-02 2.9666E-01 2.9666E-01 7.0803E-01 7.0803E-01
|
|
7.3925E-01 9.6619E-01 1.1849E+00 1.3079E+00 1.3170E+00 1.3170E+00
|
|
Non-SCF case, kpt 4 ( 0.37500 0.00000 0.00000), residuals and eigenvalues=
|
|
3.43E-09 5.99E-09 1.17E-09 1.17E-09 9.27E-09 9.27E-09 3.72E-09 7.99E-09
|
|
2.21E-09 3.96E-09 3.96E-09 9.27E-10
|
|
-2.6362E-01 -4.9704E-03 3.0236E-01 3.0236E-01 7.0660E-01 7.0660E-01
|
|
7.3482E-01 9.6426E-01 1.1740E+00 1.2844E+00 1.2844E+00 1.3188E+00
|
|
Non-SCF case, kpt 5 ( 0.33333 0.00000 0.00000), residuals and eigenvalues=
|
|
9.82E-10 1.49E-09 2.61E-09 2.61E-09 2.45E-09 2.45E-09 6.12E-10 2.19E-09
|
|
6.47E-09 1.59E-09 1.59E-09 5.80E-09
|
|
-2.9285E-01 4.4556E-02 3.1026E-01 3.1026E-01 7.0313E-01 7.0313E-01
|
|
7.2835E-01 9.6070E-01 1.1651E+00 1.2550E+00 1.2550E+00 1.3264E+00
|
|
Non-SCF case, kpt 6 ( 0.29167 0.00000 0.00000), residuals and eigenvalues=
|
|
5.53E-09 4.18E-09 4.12E-09 4.12E-09 4.04E-09 4.04E-09 1.48E-09 4.70E-09
|
|
1.37E-09 9.24E-09 9.24E-09 2.27E-09
|
|
-3.1913E-01 9.6340E-02 3.2023E-01 3.2023E-01 6.9648E-01 6.9648E-01
|
|
7.1960E-01 9.5540E-01 1.1588E+00 1.2336E+00 1.2336E+00 1.3298E+00
|
|
Non-SCF case, kpt 7 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
1.61E-09 2.02E-09 3.00E-09 1.07E-09 3.40E-09 2.63E-09 2.07E-09 2.67E-09
|
|
1.36E-09 1.97E-09 2.81E-09 1.98E-09
|
|
-3.4215E-01 1.4960E-01 3.3207E-01 3.3207E-01 6.8591E-01 6.8591E-01
|
|
7.0811E-01 9.4864E-01 1.1534E+00 1.2231E+00 1.2231E+00 1.3309E+00
|
|
Non-SCF case, kpt 8 ( 0.20833 0.00000 0.00000), residuals and eigenvalues=
|
|
5.42E-09 1.22E-09 1.49E-09 1.75E-09 2.71E-09 8.83E-09 9.89E-09 1.14E-09
|
|
8.34E-10 2.68E-09 7.11E-09 2.57E-09
|
|
-3.6179E-01 2.0345E-01 3.4542E-01 3.4542E-01 6.7142E-01 6.7142E-01
|
|
6.9347E-01 9.4124E-01 1.1464E+00 1.2247E+00 1.2247E+00 1.3338E+00
|
|
Non-SCF case, kpt 9 ( 0.16667 0.00000 0.00000), residuals and eigenvalues=
|
|
1.58E-09 5.35E-10 1.57E-09 8.20E-09 1.83E-09 3.70E-09 6.55E-09 2.72E-09
|
|
4.36E-10 5.43E-09 7.92E-09 4.74E-09
|
|
-3.7794E-01 2.5665E-01 3.5971E-01 3.5971E-01 6.5401E-01 6.5401E-01
|
|
6.7537E-01 9.3406E-01 1.1361E+00 1.2386E+00 1.2386E+00 1.3423E+00
|
|
Non-SCF case, kpt 10 ( 0.12500 0.00000 0.00000), residuals and eigenvalues=
|
|
5.55E-09 3.60E-09 4.62E-09 5.59E-09 3.52E-09 3.10E-09 3.16E-09 4.36E-09
|
|
2.92E-09 3.57E-09 2.98E-09 1.58E-09
|
|
-3.9054E-01 3.0738E-01 3.7401E-01 3.7401E-01 6.3566E-01 6.3566E-01
|
|
6.5402E-01 9.2786E-01 1.1235E+00 1.2639E+00 1.2639E+00 1.3576E+00
|
|
Non-SCF case, kpt 11 ( 0.08333 0.00000 0.00000), residuals and eigenvalues=
|
|
7.43E-09 9.42E-10 1.40E-09 2.47E-09 7.88E-09 8.99E-10 6.16E-09 5.30E-09
|
|
5.58E-09 5.11E-09 1.44E-07 1.25E-06
|
|
-3.9957E-01 3.5250E-01 3.8681E-01 3.8681E-01 6.1898E-01 6.1898E-01
|
|
6.3109E-01 9.2314E-01 1.1112E+00 1.2995E+00 1.2995E+00 1.3769E+00
|
|
Non-SCF case, kpt 12 ( 0.04167 0.00000 0.00000), residuals and eigenvalues=
|
|
4.11E-10 1.86E-09 5.04E-09 7.43E-09 9.10E-09 6.84E-10 4.54E-09 3.83E-09
|
|
3.87E-09 2.14E-09 3.35E-08 8.48E-07
|
|
-4.0500E-01 3.8623E-01 3.9601E-01 3.9601E-01 6.0702E-01 6.0702E-01
|
|
6.1115E-01 9.2022E-01 1.1024E+00 1.3442E+00 1.3442E+00 1.3946E+00
|
|
Non-SCF case, kpt 13 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.36E-15 7.49E-15 1.62E-14 8.30E-15 1.61E-14 1.28E-14 8.27E-15 1.03E-14
|
|
1.28E-14 9.47E-09 4.22E-06 3.31E-14
|
|
-4.0681E-01 3.9943E-01 3.9943E-01 3.9943E-01 6.0260E-01 6.0260E-01
|
|
6.0260E-01 9.1923E-01 1.0993E+00 1.3925E+00 1.3925E+00 1.4021E+00
|
|
Non-SCF case, kpt 14 ( 0.00000 0.03571 0.03571), residuals and eigenvalues=
|
|
1.24E-10 6.96E-09 3.91E-09 6.64E-10 5.50E-10 2.49E-09 8.94E-09 2.28E-09
|
|
1.12E-09 8.20E-09 2.40E-06 1.04E-07
|
|
-4.0504E-01 3.9166E-01 3.9166E-01 3.9526E-01 6.0120E-01 6.1187E-01
|
|
6.1187E-01 9.2005E-01 1.1024E+00 1.3180E+00 1.3948E+00 1.4063E+00
|
|
Non-SCF case, kpt 15 ( 0.00000 0.07143 0.07143), residuals and eigenvalues=
|
|
1.16E-09 3.57E-09 5.13E-09 3.57E-09 7.79E-09 1.72E-09 7.07E-09 2.08E-09
|
|
6.26E-09 6.50E-09 3.75E-06 2.49E-08
|
|
-3.9972E-01 3.7185E-01 3.7185E-01 3.8311E-01 5.9708E-01 6.3616E-01
|
|
6.3616E-01 9.2075E-01 1.1115E+00 1.2447E+00 1.4015E+00 1.4187E+00
|
|
Non-SCF case, kpt 16 ( 0.00000 0.10714 0.10714), residuals and eigenvalues=
|
|
8.98E-10 6.55E-10 6.89E-10 6.85E-09 8.02E-10 3.80E-09 7.43E-09 9.28E-09
|
|
2.61E-09 6.35E-09 3.15E-06 3.02E-07
|
|
-3.9087E-01 3.4595E-01 3.4595E-01 3.6379E-01 5.9080E-01 6.6944E-01
|
|
6.6944E-01 9.1582E-01 1.1258E+00 1.1855E+00 1.4127E+00 1.4394E+00
|
|
Non-SCF case, kpt 17 ( 0.00000 0.14286 0.14286), residuals and eigenvalues=
|
|
6.20E-09 1.82E-09 2.01E-09 3.23E-10 2.03E-09 4.24E-09 7.64E-09 3.19E-09
|
|
7.61E-09 3.52E-09 3.13E-06 3.13E-07
|
|
-3.7851E-01 3.1807E-01 3.1807E-01 3.3835E-01 5.8310E-01 7.0755E-01
|
|
7.0755E-01 8.9756E-01 1.1440E+00 1.1487E+00 1.4284E+00 1.4681E+00
|
|
Non-SCF case, kpt 18 ( 0.00000 0.17857 0.17857), residuals and eigenvalues=
|
|
3.17E-10 3.92E-09 6.22E-09 1.15E-09 4.49E-09 1.08E-09 2.74E-09 9.90E-09
|
|
5.26E-09 4.74E-09 1.81E-06 1.59E-07
|
|
-3.6268E-01 2.9040E-01 2.9040E-01 3.0776E-01 5.7471E-01 7.4806E-01
|
|
7.4806E-01 8.6323E-01 1.1365E+00 1.1648E+00 1.4486E+00 1.5041E+00
|
|
Non-SCF case, kpt 19 ( 0.00000 0.21429 0.21429), residuals and eigenvalues=
|
|
3.34E-10 4.79E-09 2.76E-09 3.71E-09 8.28E-10 3.21E-09 4.61E-09 7.38E-10
|
|
2.15E-09 1.98E-09 7.00E-07 1.80E-07
|
|
-3.4340E-01 2.6418E-01 2.6418E-01 2.7286E-01 5.6639E-01 7.8959E-01
|
|
7.8959E-01 8.1893E-01 1.1418E+00 1.1866E+00 1.4732E+00 1.5465E+00
|
|
Non-SCF case, kpt 20 ( 0.00000 0.25000 0.25000), residuals and eigenvalues=
|
|
1.09E-09 6.40E-10 6.29E-09 7.26E-09 1.54E-09 8.33E-10 9.99E-09 9.63E-10
|
|
4.69E-09 7.63E-09 2.58E-07 1.99E-07
|
|
-3.2074E-01 2.3439E-01 2.4013E-01 2.4013E-01 5.5883E-01 7.7230E-01
|
|
8.3118E-01 8.3118E-01 1.1561E+00 1.2078E+00 1.5023E+00 1.5929E+00
|
|
Non-SCF case, kpt 21 ( 0.00000 0.28571 0.28571), residuals and eigenvalues=
|
|
5.57E-09 6.83E-10 4.38E-09 4.38E-09 7.07E-09 1.08E-09 5.13E-09 5.13E-09
|
|
9.25E-09 5.32E-09 1.34E-08 1.65E-08
|
|
-2.9478E-01 1.9299E-01 2.1870E-01 2.1870E-01 5.5259E-01 7.2794E-01
|
|
8.7201E-01 8.7201E-01 1.1739E+00 1.2270E+00 1.6375E+00 1.6375E+00
|
|
Non-SCF case, kpt 22 ( 0.00000 0.32143 0.32143), residuals and eigenvalues=
|
|
9.19E-10 4.16E-10 1.90E-09 1.90E-09 1.92E-09 9.54E-10 7.42E-09 7.42E-09
|
|
4.54E-09 1.77E-09 1.66E-09 2.49E-09
|
|
-2.6560E-01 1.4937E-01 2.0020E-01 2.0020E-01 5.4817E-01 6.8804E-01
|
|
9.1119E-01 9.1119E-01 1.1923E+00 1.2430E+00 1.6667E+00 1.6667E+00
|
|
Non-SCF case, kpt 23 ( 0.00000 0.35714 0.35714), residuals and eigenvalues=
|
|
8.19E-09 7.77E-09 1.99E-09 1.99E-09 4.79E-09 6.90E-10 4.12E-09 4.12E-09
|
|
1.58E-09 4.40E-09 4.60E-09 4.48E-09
|
|
-2.3334E-01 1.0419E-01 1.8484E-01 1.8484E-01 5.4597E-01 6.5343E-01
|
|
9.4756E-01 9.4756E-01 1.2098E+00 1.2550E+00 1.6658E+00 1.6658E+00
|
|
Non-SCF case, kpt 24 ( 0.00000 0.39286 0.39286), residuals and eigenvalues=
|
|
1.48E-09 2.14E-09 1.01E-09 1.01E-09 5.71E-10 3.29E-10 1.11E-09 1.11E-09
|
|
5.26E-09 5.35E-09 4.42E-09 4.40E-09
|
|
-1.9815E-01 5.8217E-02 1.7275E-01 1.7275E-01 5.4637E-01 6.2427E-01
|
|
9.7958E-01 9.7958E-01 1.2255E+00 1.2624E+00 1.6444E+00 1.6444E+00
|
|
Non-SCF case, kpt 25 ( 0.00000 0.42857 0.42857), residuals and eigenvalues=
|
|
6.97E-09 1.79E-09 4.23E-09 4.23E-09 2.77E-09 2.61E-09 4.85E-09 4.85E-09
|
|
7.83E-09 9.42E-09 1.44E-09 1.43E-09
|
|
-1.6025E-01 1.2195E-02 1.6406E-01 1.6406E-01 5.4975E-01 6.0036E-01
|
|
1.0052E+00 1.0052E+00 1.2392E+00 1.2652E+00 1.6200E+00 1.6200E+00
|
|
Non-SCF case, kpt 26 ( 0.00000 0.46429 0.46429), residuals and eigenvalues=
|
|
6.26E-10 2.08E-09 5.91E-09 5.91E-09 8.17E-09 4.79E-09 1.69E-09 1.69E-09
|
|
6.65E-10 7.72E-10 6.65E-09 6.65E-09
|
|
-1.1989E-01 -3.3209E-02 1.5881E-01 1.5881E-01 5.5646E-01 5.8137E-01
|
|
1.0220E+00 1.0220E+00 1.2504E+00 1.2639E+00 1.6022E+00 1.6022E+00
|
|
Non-SCF case, kpt 27 ( 0.00000 0.50000 0.50000), residuals and eigenvalues=
|
|
1.36E-14 1.01E-14 1.01E-14 1.29E-14 1.18E-14 1.78E-14 1.00E-14 1.59E-14
|
|
1.78E-14 1.72E-14 1.98E-13 8.46E-14
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
Non-SCF case, kpt 28 ( 0.03571 0.50000 0.53571), residuals and eigenvalues=
|
|
5.92E-09 5.92E-09 1.89E-09 1.89E-09 6.98E-09 6.98E-09 1.50E-09 1.50E-09
|
|
4.25E-09 4.25E-09 2.86E-09 2.86E-09
|
|
-7.6183E-02 -7.6183E-02 1.5293E-01 1.5293E-01 5.7428E-01 5.7428E-01
|
|
1.0245E+00 1.0245E+00 1.2543E+00 1.2543E+00 1.5880E+00 1.5880E+00
|
|
Non-SCF case, kpt 29 ( 0.07143 0.50000 0.57143), residuals and eigenvalues=
|
|
4.93E-10 4.93E-10 6.08E-10 6.08E-10 3.85E-10 3.85E-10 2.45E-09 2.45E-09
|
|
8.29E-09 8.29E-09 2.35E-09 2.35E-09
|
|
-7.2591E-02 -7.2591E-02 1.4159E-01 1.4159E-01 5.9543E-01 5.9543E-01
|
|
1.0139E+00 1.0139E+00 1.2423E+00 1.2423E+00 1.5707E+00 1.5707E+00
|
|
Non-SCF case, kpt 30 ( 0.10714 0.50000 0.60714), residuals and eigenvalues=
|
|
1.96E-09 1.96E-09 2.87E-09 2.87E-09 1.72E-09 1.72E-09 3.34E-09 3.34E-09
|
|
4.43E-09 4.43E-09 5.29E-09 5.29E-09
|
|
-6.6929E-02 -6.6929E-02 1.2563E-01 1.2563E-01 6.2770E-01 6.2770E-01
|
|
9.9476E-01 9.9476E-01 1.2262E+00 1.2262E+00 1.5529E+00 1.5529E+00
|
|
Non-SCF case, kpt 31 ( 0.14286 0.50000 0.64286), residuals and eigenvalues=
|
|
6.42E-09 6.42E-09 9.85E-10 9.85E-10 6.00E-09 6.00E-09 3.89E-09 3.89E-09
|
|
5.42E-09 5.42E-09 1.10E-08 1.10E-08
|
|
-5.9794E-02 -5.9794E-02 1.0806E-01 1.0806E-01 6.6796E-01 6.6796E-01
|
|
9.6622E-01 9.6622E-01 1.2103E+00 1.2103E+00 1.5388E+00 1.5388E+00
|
|
Non-SCF case, kpt 32 ( 0.17857 0.50000 0.67857), residuals and eigenvalues=
|
|
8.50E-10 8.50E-10 1.72E-09 1.72E-09 1.53E-09 1.53E-09 1.25E-09 1.25E-09
|
|
5.04E-09 5.04E-09 1.34E-09 1.34E-09
|
|
-5.2283E-02 -5.2283E-02 9.1881E-02 9.1881E-02 7.1289E-01 7.1289E-01
|
|
9.2941E-01 9.2941E-01 1.1981E+00 1.1981E+00 1.5292E+00 1.5292E+00
|
|
Non-SCF case, kpt 33 ( 0.21429 0.50000 0.71429), residuals and eigenvalues=
|
|
2.37E-09 2.37E-09 7.72E-10 7.72E-10 5.97E-09 5.97E-09 7.22E-09 7.22E-09
|
|
6.90E-09 6.90E-09 4.45E-09 4.45E-09
|
|
-4.6203E-02 -4.6203E-02 8.0150E-02 8.0150E-02 7.5739E-01 7.5739E-01
|
|
8.8927E-01 8.8927E-01 1.1908E+00 1.1908E+00 1.5237E+00 1.5237E+00
|
|
Non-SCF case, kpt 34 ( 0.25000 0.50000 0.75000), residuals and eigenvalues=
|
|
3.58E-09 3.58E-09 1.57E-09 1.57E-09 4.37E-09 4.37E-09 3.37E-09 3.37E-09
|
|
1.08E-09 1.08E-09 4.90E-09 4.90E-09
|
|
-4.3794E-02 -4.3794E-02 7.5777E-02 7.5777E-02 7.8270E-01 7.8270E-01
|
|
8.6526E-01 8.6526E-01 1.1883E+00 1.1883E+00 1.5220E+00 1.5220E+00
|
|
Non-SCF case, kpt 35 ( 0.27500 0.47500 0.75000), residuals and eigenvalues=
|
|
4.50E-09 1.84E-09 2.26E-09 9.17E-10 8.70E-10 3.47E-10 2.00E-09 3.62E-09
|
|
1.23E-09 2.79E-09 5.40E-09 7.36E-09
|
|
-5.7103E-02 -3.5037E-02 6.2273E-02 9.7759E-02 7.4556E-01 7.9210E-01
|
|
8.7511E-01 8.8434E-01 1.1639E+00 1.2121E+00 1.4923E+00 1.5501E+00
|
|
Non-SCF case, kpt 36 ( 0.30000 0.45000 0.75000), residuals and eigenvalues=
|
|
2.92E-09 6.50E-10 9.10E-10 4.20E-09 3.83E-09 2.10E-09 2.58E-10 1.11E-09
|
|
1.67E-09 4.24E-09 2.74E-09 4.42E-09
|
|
-6.7472E-02 -3.4331E-02 5.1496E-02 1.2873E-01 6.9339E-01 7.9534E-01
|
|
8.9238E-01 9.2016E-01 1.1386E+00 1.2360E+00 1.4550E+00 1.5821E+00
|
|
Non-SCF case, kpt 37 ( 0.32500 0.42500 0.75000), residuals and eigenvalues=
|
|
1.58E-09 2.62E-10 4.80E-09 3.54E-09 4.12E-10 7.23E-10 9.53E-09 7.89E-09
|
|
1.52E-09 3.37E-09 5.97E-09 1.72E-08
|
|
-7.4891E-02 -3.6329E-02 4.3651E-02 1.6008E-01 6.4646E-01 7.9541E-01
|
|
9.1216E-01 9.5375E-01 1.1149E+00 1.2599E+00 1.4138E+00 1.6150E+00
|
|
Non-SCF case, kpt 38 ( 0.35000 0.40000 0.75000), residuals and eigenvalues=
|
|
8.40E-10 6.94E-09 1.80E-09 6.65E-09 1.83E-09 8.02E-09 4.80E-09 3.33E-09
|
|
5.13E-09 5.82E-09 6.01E-09 9.92E-08
|
|
-7.9346E-02 -3.8256E-02 3.8892E-02 1.8390E-01 6.1334E-01 7.9471E-01
|
|
9.2852E-01 9.7775E-01 1.0968E+00 1.2840E+00 1.3751E+00 1.6429E+00
|
|
Non-SCF case, kpt 39 ( 0.37500 0.37500 0.75000), residuals and eigenvalues=
|
|
6.65E-10 2.37E-09 2.22E-09 9.62E-09 1.97E-09 3.93E-09 2.58E-09 2.23E-09
|
|
2.45E-09 6.49E-09 3.14E-09 6.12E-09
|
|
-8.0832E-02 -3.8998E-02 3.7294E-02 1.9294E-01 6.0120E-01 7.9437E-01
|
|
9.3512E-01 9.8653E-01 1.0897E+00 1.2989E+00 1.3543E+00 1.6548E+00
|
|
Non-SCF case, kpt 40 ( 0.38889 0.38889 0.72222), residuals and eigenvalues=
|
|
1.70E-09 9.37E-09 9.72E-10 4.46E-10 5.35E-09 1.96E-09 4.86E-09 5.92E-09
|
|
6.51E-09 1.08E-09 3.97E-09 2.85E-08
|
|
-9.6816E-02 -3.4195E-02 4.3832E-02 2.0188E-01 6.0991E-01 8.3302E-01
|
|
9.1374E-01 9.7104E-01 1.0716E+00 1.3036E+00 1.3303E+00 1.6411E+00
|
|
Non-SCF case, kpt 41 ( 0.40278 0.40278 0.69444), residuals and eigenvalues=
|
|
5.90E-09 3.84E-10 3.29E-09 7.38E-10 1.55E-09 2.93E-09 1.38E-09 4.59E-10
|
|
7.89E-09 2.50E-09 1.75E-09 1.86E-08
|
|
-1.1584E-01 -4.4611E-02 7.4582E-02 2.1312E-01 6.2112E-01 8.7225E-01
|
|
8.8543E-01 9.4100E-01 1.0683E+00 1.3056E+00 1.3168E+00 1.6030E+00
|
|
Non-SCF case, kpt 42 ( 0.41667 0.41667 0.66667), residuals and eigenvalues=
|
|
4.95E-10 8.31E-09 3.06E-09 7.65E-09 1.33E-09 1.51E-09 5.23E-10 2.42E-10
|
|
1.55E-09 3.92E-09 6.91E-09 4.12E-09
|
|
-1.3328E-01 -5.9974E-02 1.1426E-01 2.2623E-01 6.3467E-01 8.5246E-01
|
|
9.0290E-01 9.0979E-01 1.0755E+00 1.3055E+00 1.3126E+00 1.5493E+00
|
|
Non-SCF case, kpt 43 ( 0.43056 0.43056 0.63889), residuals and eigenvalues=
|
|
9.42E-09 2.88E-09 9.47E-10 5.47E-09 6.20E-09 9.54E-09 3.22E-09 9.12E-09
|
|
3.24E-09 8.62E-09 9.80E-09 1.51E-08
|
|
-1.4837E-01 -7.4918E-02 1.5594E-01 2.4058E-01 6.5012E-01 8.1760E-01
|
|
8.6418E-01 9.3967E-01 1.0911E+00 1.3037E+00 1.3157E+00 1.4923E+00
|
|
Non-SCF case, kpt 44 ( 0.44444 0.44444 0.61111), residuals and eigenvalues=
|
|
4.07E-09 9.80E-09 4.87E-10 2.75E-09 2.75E-09 3.46E-09 7.93E-10 2.03E-09
|
|
2.61E-09 3.88E-09 1.62E-09 9.03E-09
|
|
-1.6085E-01 -8.7878E-02 1.9660E-01 2.5535E-01 6.6670E-01 7.8372E-01
|
|
8.2633E-01 9.5967E-01 1.1153E+00 1.3011E+00 1.3238E+00 1.4404E+00
|
|
Non-SCF case, kpt 45 ( 0.45833 0.45833 0.58333), residuals and eigenvalues=
|
|
1.38E-09 1.89E-09 5.77E-10 8.41E-10 9.10E-10 6.92E-09 4.39E-09 7.94E-09
|
|
1.99E-09 2.25E-09 2.41E-09 1.82E-09
|
|
-1.7063E-01 -9.8273E-02 2.3369E-01 2.6938E-01 6.8308E-01 7.5351E-01
|
|
7.9233E-01 9.6879E-01 1.1449E+00 1.2983E+00 1.3344E+00 1.3990E+00
|
|
Non-SCF case, kpt 46 ( 0.47222 0.47222 0.55556), residuals and eigenvalues=
|
|
5.32E-09 2.83E-09 4.86E-09 2.44E-09 1.73E-09 5.95E-09 6.29E-10 2.33E-09
|
|
2.05E-09 2.75E-09 2.89E-09 3.48E-09
|
|
-1.7764E-01 -1.0583E-01 2.6425E-01 2.8120E-01 6.9712E-01 7.2948E-01
|
|
7.6506E-01 9.7021E-01 1.1732E+00 1.2957E+00 1.3451E+00 1.3717E+00
|
|
Non-SCF case, kpt 47 ( 0.48611 0.48611 0.52778), residuals and eigenvalues=
|
|
1.56E-09 3.38E-09 7.43E-09 2.36E-09 2.17E-09 2.15E-09 3.08E-10 1.30E-09
|
|
2.18E-09 1.21E-09 6.18E-09 1.56E-09
|
|
-1.8185E-01 -1.1042E-01 2.8477E-01 2.8921E-01 7.0599E-01 7.1390E-01
|
|
7.4800E-01 9.6837E-01 1.1928E+00 1.2935E+00 1.3531E+00 1.3590E+00
|
|
Non-SCF case, kpt 48 ( 0.50000 0.50000 0.50000), residuals and eigenvalues=
|
|
1.13E-14 1.24E-14 1.17E-14 1.21E-14 1.16E-14 1.08E-14 1.87E-14 2.56E-14
|
|
2.06E-14 1.76E-14 2.33E-14 1.87E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
Non-SCF case, kpt 49 ( 0.47500 0.50000 0.52500), residuals and eigenvalues=
|
|
1.38E-09 3.84E-09 2.00E-09 2.15E-09 2.18E-09 3.76E-09 5.68E-10 1.62E-09
|
|
3.12E-09 1.46E-09 8.53E-09 1.22E-09
|
|
-1.8174E-01 -1.1029E-01 2.8425E-01 2.8893E-01 7.0628E-01 7.1372E-01
|
|
7.4854E-01 9.6846E-01 1.1923E+00 1.2935E+00 1.3533E+00 1.3589E+00
|
|
Non-SCF case, kpt 50 ( 0.45000 0.50000 0.55000), residuals and eigenvalues=
|
|
5.80E-09 3.30E-09 1.18E-09 2.70E-09 6.27E-10 2.07E-09 2.92E-09 2.07E-09
|
|
2.86E-09 4.24E-09 9.62E-09 6.42E-09
|
|
-1.7719E-01 -1.0535E-01 2.6287E-01 2.7958E-01 7.0106E-01 7.2361E-01
|
|
7.6955E-01 9.7039E-01 1.1707E+00 1.2954E+00 1.3491E+00 1.3692E+00
|
|
Non-SCF case, kpt 51 ( 0.42500 0.50000 0.57500), residuals and eigenvalues=
|
|
1.34E-09 2.29E-09 5.68E-09 3.36E-10 8.59E-10 7.09E-09 1.02E-09 6.61E-09
|
|
3.39E-09 2.78E-09 9.56E-09 2.42E-09
|
|
-1.6962E-01 -9.7192E-02 2.3244E-01 2.6421E-01 6.9608E-01 7.3273E-01
|
|
8.0582E-01 9.6938E-01 1.1382E+00 1.2955E+00 1.3496E+00 1.3911E+00
|
|
Non-SCF case, kpt 52 ( 0.40000 0.50000 0.60000), residuals and eigenvalues=
|
|
5.14E-09 9.48E-10 8.13E-10 8.02E-10 5.91E-09 5.79E-10 4.21E-09 3.30E-09
|
|
3.27E-09 8.26E-09 8.89E-09 9.49E-09
|
|
-1.5907E-01 -8.5994E-02 1.9726E-01 2.4338E-01 6.9426E-01 7.4214E-01
|
|
8.5001E-01 9.6294E-01 1.1008E+00 1.2922E+00 1.3568E+00 1.4257E+00
|
|
Non-SCF case, kpt 53 ( 0.37500 0.50000 0.62500), residuals and eigenvalues=
|
|
4.44E-10 2.99E-09 8.54E-09 1.79E-09 4.32E-09 1.47E-09 1.48E-09 5.06E-09
|
|
2.02E-09 9.55E-09 1.31E-09 2.58E-09
|
|
-1.4560E-01 -7.2066E-02 1.6049E-01 2.1807E-01 6.9742E-01 7.5280E-01
|
|
8.9287E-01 9.5085E-01 1.0673E+00 1.2852E+00 1.3705E+00 1.4696E+00
|
|
Non-SCF case, kpt 54 ( 0.35000 0.50000 0.65000), residuals and eigenvalues=
|
|
1.84E-09 6.16E-09 3.76E-10 5.61E-09 4.38E-09 3.75E-09 3.58E-09 2.33E-09
|
|
2.49E-09 9.64E-10 2.50E-09 3.79E-09
|
|
-1.2930E-01 -5.6048E-02 1.2456E-01 1.8960E-01 7.0622E-01 7.6479E-01
|
|
9.1804E-01 9.3449E-01 1.0535E+00 1.2748E+00 1.3904E+00 1.5156E+00
|
|
Non-SCF case, kpt 55 ( 0.32500 0.50000 0.67500), residuals and eigenvalues=
|
|
4.55E-09 1.66E-09 1.33E-09 2.53E-09 1.28E-09 8.49E-09 7.91E-09 6.87E-09
|
|
2.97E-09 1.90E-09 7.28E-09 1.54E-09
|
|
-1.1035E-01 -3.9479E-02 9.2018E-02 1.5945E-01 7.2048E-01 7.7753E-01
|
|
9.1049E-01 9.1564E-01 1.0739E+00 1.2606E+00 1.4163E+00 1.5524E+00
|
|
Non-SCF case, kpt 56 ( 0.30000 0.50000 0.70000), residuals and eigenvalues=
|
|
8.45E-09 5.15E-09 5.69E-10 6.53E-09 3.55E-09 1.63E-09 4.45E-09 6.14E-09
|
|
2.60E-09 1.75E-09 3.48E-09 4.04E-09
|
|
-8.9081E-02 -2.6732E-02 6.7775E-02 1.2913E-01 7.3942E-01 7.8913E-01
|
|
8.8647E-01 8.9610E-01 1.1124E+00 1.2420E+00 1.4480E+00 1.5665E+00
|
|
Non-SCF case, kpt 57 ( 0.27500 0.50000 0.72500), residuals and eigenvalues=
|
|
6.81E-09 5.96E-09 2.24E-09 4.21E-10 9.23E-10 3.85E-09 2.59E-09 4.57E-09
|
|
1.73E-09 1.58E-09 5.38E-09 9.46E-09
|
|
-6.6244E-02 -2.7397E-02 6.1613E-02 1.0034E-01 7.6145E-01 7.9373E-01
|
|
8.6684E-01 8.7801E-01 1.1526E+00 1.2181E+00 1.4844E+00 1.5532E+00
|
|
Non-SCF case, kpt 58 ( 0.25000 0.50000 0.75000), residuals and eigenvalues=
|
|
3.58E-09 3.58E-09 1.57E-09 1.57E-09 4.37E-09 4.37E-09 3.37E-09 3.37E-09
|
|
1.08E-09 1.08E-09 4.90E-09 4.90E-09
|
|
-4.3794E-02 -4.3794E-02 7.5777E-02 7.5777E-02 7.8270E-01 7.8270E-01
|
|
8.6526E-01 8.6526E-01 1.1883E+00 1.1883E+00 1.5220E+00 1.5220E+00
|
|
Non-SCF case, kpt 59 ( 0.28571 0.50000 0.78571), residuals and eigenvalues=
|
|
2.37E-09 2.37E-09 7.72E-10 7.72E-10 5.97E-09 5.97E-09 7.22E-09 7.22E-09
|
|
6.90E-09 6.90E-09 4.45E-09 4.45E-09
|
|
-4.6203E-02 -4.6203E-02 8.0150E-02 8.0150E-02 7.5739E-01 7.5739E-01
|
|
8.8927E-01 8.8927E-01 1.1908E+00 1.1908E+00 1.5237E+00 1.5237E+00
|
|
Non-SCF case, kpt 60 ( 0.32143 0.50000 0.82143), residuals and eigenvalues=
|
|
8.50E-10 8.50E-10 1.72E-09 1.72E-09 1.53E-09 1.53E-09 1.25E-09 1.25E-09
|
|
5.04E-09 5.04E-09 1.34E-09 1.34E-09
|
|
-5.2283E-02 -5.2283E-02 9.1881E-02 9.1881E-02 7.1289E-01 7.1289E-01
|
|
9.2941E-01 9.2941E-01 1.1981E+00 1.1981E+00 1.5292E+00 1.5292E+00
|
|
Non-SCF case, kpt 61 ( 0.35714 0.50000 0.85714), residuals and eigenvalues=
|
|
6.42E-09 6.42E-09 9.85E-10 9.85E-10 6.00E-09 6.00E-09 3.89E-09 3.89E-09
|
|
5.42E-09 5.42E-09 1.10E-08 1.10E-08
|
|
-5.9794E-02 -5.9794E-02 1.0806E-01 1.0806E-01 6.6796E-01 6.6796E-01
|
|
9.6622E-01 9.6622E-01 1.2103E+00 1.2103E+00 1.5388E+00 1.5388E+00
|
|
Non-SCF case, kpt 62 ( 0.39286 0.50000 0.89286), residuals and eigenvalues=
|
|
1.96E-09 1.96E-09 2.87E-09 2.87E-09 1.72E-09 1.72E-09 3.34E-09 3.34E-09
|
|
4.43E-09 4.43E-09 5.29E-09 5.29E-09
|
|
-6.6929E-02 -6.6929E-02 1.2563E-01 1.2563E-01 6.2770E-01 6.2770E-01
|
|
9.9476E-01 9.9476E-01 1.2262E+00 1.2262E+00 1.5529E+00 1.5529E+00
|
|
Non-SCF case, kpt 63 ( 0.42857 0.50000 0.92857), residuals and eigenvalues=
|
|
4.93E-10 4.93E-10 6.08E-10 6.08E-10 3.85E-10 3.85E-10 2.45E-09 2.45E-09
|
|
8.29E-09 8.29E-09 2.35E-09 2.35E-09
|
|
-7.2591E-02 -7.2591E-02 1.4159E-01 1.4159E-01 5.9543E-01 5.9543E-01
|
|
1.0139E+00 1.0139E+00 1.2423E+00 1.2423E+00 1.5707E+00 1.5707E+00
|
|
Non-SCF case, kpt 64 ( 0.46429 0.50000 0.96429), residuals and eigenvalues=
|
|
5.92E-09 5.92E-09 1.89E-09 1.89E-09 6.98E-09 6.98E-09 1.50E-09 1.50E-09
|
|
4.25E-09 4.25E-09 2.86E-09 2.86E-09
|
|
-7.6183E-02 -7.6183E-02 1.5293E-01 1.5293E-01 5.7428E-01 5.7428E-01
|
|
1.0245E+00 1.0245E+00 1.2543E+00 1.2543E+00 1.5880E+00 1.5880E+00
|
|
Non-SCF case, kpt 65 ( 0.50000 0.50000 1.00000), residuals and eigenvalues=
|
|
1.05E-14 1.18E-14 1.51E-14 1.20E-14 1.04E-14 1.79E-14 1.79E-14 1.45E-14
|
|
1.71E-14 1.84E-14 2.41E-13 1.48E-13
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
Non-SCF case, kpt 66 ( 0.47500 0.47500 0.95000), residuals and eigenvalues=
|
|
1.67E-09 8.09E-09 3.14E-09 7.91E-09 3.39E-09 1.77E-09 5.50E-09 9.45E-09
|
|
4.98E-09 3.01E-09 4.30E-09 9.33E-09
|
|
-7.6557E-02 -7.5866E-02 1.4764E-01 1.5854E-01 5.6826E-01 5.7985E-01
|
|
1.0235E+00 1.0258E+00 1.2480E+00 1.2610E+00 1.5734E+00 1.6036E+00
|
|
Non-SCF case, kpt 67 ( 0.45000 0.45000 0.90000), residuals and eigenvalues=
|
|
2.95E-09 7.32E-09 5.35E-09 3.95E-09 1.32E-09 1.85E-09 6.01E-09 4.16E-09
|
|
3.62E-09 4.73E-09 5.90E-09 2.78E-08
|
|
-7.4301E-02 -7.1239E-02 1.2294E-01 1.6298E-01 5.7244E-01 6.1544E-01
|
|
1.0108E+00 1.0199E+00 1.2195E+00 1.2672E+00 1.5238E+00 1.6223E+00
|
|
Non-SCF case, kpt 68 ( 0.42500 0.42500 0.85000), residuals and eigenvalues=
|
|
1.27E-09 3.16E-09 8.46E-09 1.33E-09 4.97E-09 1.96E-09 5.61E-10 3.23E-09
|
|
4.86E-09 4.46E-09 2.68E-09 1.45E-07
|
|
-7.1796E-02 -6.3539E-02 9.0604E-02 1.7027E-01 5.7937E-01 6.6681E-01
|
|
9.9079E-01 1.0108E+00 1.1801E+00 1.2764E+00 1.4664E+00 1.6419E+00
|
|
Non-SCF case, kpt 69 ( 0.40000 0.40000 0.80000), residuals and eigenvalues=
|
|
4.81E-09 9.16E-10 1.87E-09 3.96E-09 4.96E-09 3.47E-10 1.26E-09 9.12E-09
|
|
6.04E-09 8.24E-09 5.50E-09 5.95E-08
|
|
-7.2000E-02 -5.2784E-02 5.8953E-02 1.8032E-01 5.8899E-01 7.2795E-01
|
|
9.6500E-01 9.9942E-01 1.1356E+00 1.2875E+00 1.4089E+00 1.6539E+00
|
|
Non-SCF case, kpt 70 ( 0.37500 0.37500 0.75000), residuals and eigenvalues=
|
|
6.65E-10 2.37E-09 2.22E-09 9.62E-09 1.97E-09 3.93E-09 2.58E-09 2.23E-09
|
|
2.45E-09 6.49E-09 3.14E-09 6.12E-09
|
|
-8.0832E-02 -3.8998E-02 3.7294E-02 1.9294E-01 6.0120E-01 7.9437E-01
|
|
9.3512E-01 9.8653E-01 1.0897E+00 1.2989E+00 1.3543E+00 1.6548E+00
|
|
Non-SCF case, kpt 71 ( 0.35000 0.35000 0.70000), residuals and eigenvalues=
|
|
2.14E-09 2.18E-09 7.13E-10 5.23E-10 4.30E-09 1.62E-09 4.17E-09 3.00E-09
|
|
2.26E-09 2.13E-09 1.32E-09 4.75E-09
|
|
-1.0291E-01 -2.2214E-02 3.2169E-02 2.0791E-01 6.1581E-01 8.6179E-01
|
|
9.0267E-01 9.7285E-01 1.0455E+00 1.3040E+00 1.3092E+00 1.6470E+00
|
|
Non-SCF case, kpt 72 ( 0.32500 0.32500 0.65000), residuals and eigenvalues=
|
|
5.33E-09 4.40E-09 3.19E-09 1.19E-09 1.92E-09 5.83E-09 4.96E-09 5.60E-09
|
|
5.15E-09 6.37E-10 2.18E-09 7.00E-09
|
|
-1.3445E-01 -2.4700E-03 4.0892E-02 2.2490E-01 6.3254E-01 8.6893E-01
|
|
9.2093E-01 9.5902E-01 1.0103E+00 1.2588E+00 1.3170E+00 1.6355E+00
|
|
Non-SCF case, kpt 73 ( 0.30000 0.30000 0.60000), residuals and eigenvalues=
|
|
1.87E-09 3.44E-09 5.99E-09 8.19E-09 2.04E-09 3.78E-09 2.25E-09 2.07E-09
|
|
4.14E-09 7.05E-09 5.25E-09 2.68E-07
|
|
-1.6940E-01 2.0171E-02 5.8011E-02 2.4350E-01 6.5090E-01 8.3498E-01
|
|
9.3055E-01 9.4555E-01 1.0226E+00 1.2194E+00 1.3208E+00 1.6253E+00
|
|
Non-SCF case, kpt 74 ( 0.27500 0.27500 0.55000), residuals and eigenvalues=
|
|
9.96E-10 2.42E-09 4.22E-09 8.22E-10 7.19E-09 5.10E-09 5.64E-09 1.67E-09
|
|
8.22E-09 8.30E-09 4.49E-09 5.50E-07
|
|
-2.0437E-01 4.5648E-02 8.0479E-02 2.6324E-01 6.7011E-01 8.0175E-01
|
|
8.9796E-01 9.3309E-01 1.0717E+00 1.1866E+00 1.3196E+00 1.6202E+00
|
|
Non-SCF case, kpt 75 ( 0.25000 0.25000 0.50000), residuals and eigenvalues=
|
|
5.35E-10 1.18E-09 2.19E-09 2.45E-09 9.22E-09 9.40E-09 3.11E-09 1.67E-09
|
|
8.33E-09 8.17E-09 3.46E-09 5.22E-06
|
|
-2.3780E-01 7.3854E-02 1.0683E-01 2.8354E-01 6.8893E-01 7.6988E-01
|
|
8.6080E-01 9.2245E-01 1.1158E+00 1.1609E+00 1.3129E+00 1.6208E+00
|
|
Non-SCF case, kpt 76 ( 0.22500 0.22500 0.45000), residuals and eigenvalues=
|
|
5.11E-10 3.80E-09 9.78E-10 4.01E-09 7.53E-09 3.16E-10 3.15E-09 7.43E-10
|
|
5.00E-09 7.90E-10 2.88E-09 1.76E-04
|
|
-2.6890E-01 1.0468E-01 1.3628E-01 3.0376E-01 7.0547E-01 7.3996E-01
|
|
8.2456E-01 9.1478E-01 1.1430E+00 1.1468E+00 1.3009E+00 1.6222E+00
|
|
Non-SCF case, kpt 77 ( 0.20000 0.20000 0.40000), residuals and eigenvalues=
|
|
2.31E-09 2.32E-09 7.37E-09 3.93E-09 3.50E-09 4.87E-09 1.38E-09 3.54E-09
|
|
1.34E-09 2.23E-09 2.76E-09 1.59E-04
|
|
-2.9724E-01 1.3796E-01 1.6823E-01 3.2318E-01 7.1236E-01 7.1715E-01
|
|
7.9010E-01 9.1128E-01 1.1336E+00 1.1633E+00 1.2853E+00 1.6122E+00
|
|
Non-SCF case, kpt 78 ( 0.17500 0.17500 0.35000), residuals and eigenvalues=
|
|
1.29E-09 2.06E-09 6.79E-09 3.29E-09 2.57E-09 4.63E-10 6.25E-09 2.35E-09
|
|
9.10E-09 7.28E-09 1.61E-09 9.96E-05
|
|
-3.2256E-01 1.7345E-01 2.0216E-01 3.4114E-01 6.8741E-01 7.2144E-01
|
|
7.5763E-01 9.1257E-01 1.1333E+00 1.1675E+00 1.2691E+00 1.5839E+00
|
|
Non-SCF case, kpt 79 ( 0.15000 0.15000 0.30000), residuals and eigenvalues=
|
|
9.51E-09 1.00E-09 1.83E-09 2.37E-09 3.70E-09 5.64E-09 1.74E-09 1.64E-09
|
|
5.49E-09 1.32E-09 5.18E-09 1.77E-05
|
|
-3.4471E-01 2.1081E-01 2.3745E-01 3.5706E-01 6.6540E-01 7.1693E-01
|
|
7.2706E-01 9.1737E-01 1.1425E+00 1.1626E+00 1.2567E+00 1.5444E+00
|
|
Non-SCF case, kpt 80 ( 0.12500 0.12500 0.25000), residuals and eigenvalues=
|
|
6.61E-09 4.82E-10 1.21E-09 1.45E-09 4.85E-09 2.89E-09 7.00E-10 6.48E-10
|
|
2.70E-09 3.58E-09 6.00E-09 3.16E-05
|
|
-3.6358E-01 2.4955E-01 2.7333E-01 3.7052E-01 6.4649E-01 6.9826E-01
|
|
7.0395E-01 9.2258E-01 1.1519E+00 1.1616E+00 1.2532E+00 1.5041E+00
|
|
Non-SCF case, kpt 81 ( 0.10000 0.10000 0.20000), residuals and eigenvalues=
|
|
2.11E-09 4.78E-09 5.96E-09 6.31E-09 1.22E-09 2.12E-09 3.12E-09 6.69E-09
|
|
1.47E-09 8.87E-09 4.00E-09 9.12E-05
|
|
-3.7909E-01 2.8886E-01 3.0874E-01 3.8132E-01 6.3083E-01 6.7121E-01
|
|
6.8398E-01 9.2530E-01 1.1380E+00 1.1906E+00 1.2621E+00 1.4683E+00
|
|
Non-SCF case, kpt 82 ( 0.07500 0.07500 0.15000), residuals and eigenvalues=
|
|
4.73E-09 1.64E-09 1.82E-09 1.57E-09 4.00E-09 1.50E-09 9.50E-09 4.12E-09
|
|
3.12E-09 2.55E-09 1.59E-08 2.42E-04
|
|
-3.9119E-01 3.2732E-01 3.4213E-01 3.8946E-01 6.1855E-01 6.4623E-01
|
|
6.5924E-01 9.2480E-01 1.1235E+00 1.2291E+00 1.2844E+00 1.4395E+00
|
|
Non-SCF case, kpt 83 ( 0.05000 0.05000 0.10000), residuals and eigenvalues=
|
|
7.55E-09 7.58E-09 4.47E-09 4.28E-09 4.54E-09 4.91E-09 2.57E-09 6.66E-09
|
|
2.72E-09 2.51E-09 5.48E-08 4.09E-04
|
|
-3.9986E-01 3.6233E-01 3.7104E-01 3.9506E-01 6.0971E-01 6.2449E-01
|
|
6.3315E-01 9.2244E-01 1.1109E+00 1.2768E+00 1.3174E+00 1.4190E+00
|
|
Non-SCF case, kpt 84 ( 0.02500 0.02500 0.05000), residuals and eigenvalues=
|
|
3.83E-10 1.46E-09 6.19E-09 8.37E-09 4.81E-09 2.77E-09 2.95E-10 9.33E-09
|
|
1.26E-09 9.47E-09 4.56E-08 1.28E-04
|
|
-4.0507E-01 3.8895E-01 3.9170E-01 3.9835E-01 6.0439E-01 6.0865E-01
|
|
6.1150E-01 9.2014E-01 1.1023E+00 1.3329E+00 1.3568E+00 1.4066E+00
|
|
Non-SCF case, kpt 85 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.36E-15 7.49E-15 1.62E-14 8.30E-15 1.61E-14 1.28E-14 8.27E-15 1.03E-14
|
|
1.28E-14 9.47E-09 4.22E-06 3.31E-14
|
|
-4.0681E-01 3.9943E-01 3.9943E-01 3.9943E-01 6.0260E-01 6.0260E-01
|
|
6.0260E-01 9.1923E-01 1.0993E+00 1.3925E+00 1.3925E+00 1.4021E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 22, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.991E-09, diffor: 0.000E+00, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 33.223E-10; max= 99.913E-10
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS22_EIG
|
|
Eigenvalues (hartree) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.4583 0.0000 0.0000 (reduced coord)
|
|
-0.20096 -0.09127 0.29321 0.29321 0.70843 0.70843 0.74185 0.96702
|
|
1.19516 1.29724 1.34469 1.34469
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.4167 0.0000 0.0000 (reduced coord)
|
|
-0.23215 -0.05117 0.29666 0.29666 0.70803 0.70803 0.73925 0.96619
|
|
1.18491 1.30786 1.31699 1.31699
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.3750 0.0000 0.0000 (reduced coord)
|
|
-0.26362 -0.00497 0.30236 0.30236 0.70660 0.70660 0.73482 0.96426
|
|
1.17398 1.28440 1.28440 1.31881
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.3333 0.0000 0.0000 (reduced coord)
|
|
-0.29285 0.04456 0.31026 0.31026 0.70313 0.70313 0.72835 0.96070
|
|
1.16513 1.25499 1.25499 1.32638
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.2917 0.0000 0.0000 (reduced coord)
|
|
-0.31913 0.09634 0.32023 0.32023 0.69648 0.69648 0.71960 0.95540
|
|
1.15876 1.23360 1.23360 1.32981
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.34215 0.14960 0.33207 0.33207 0.68591 0.68591 0.70811 0.94864
|
|
1.15338 1.22307 1.22307 1.33090
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.2083 0.0000 0.0000 (reduced coord)
|
|
-0.36179 0.20345 0.34542 0.34542 0.67142 0.67142 0.69347 0.94124
|
|
1.14641 1.22472 1.22472 1.33380
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.1667 0.0000 0.0000 (reduced coord)
|
|
-0.37794 0.25665 0.35971 0.35971 0.65401 0.65401 0.67537 0.93406
|
|
1.13615 1.23859 1.23859 1.34235
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.1250 0.0000 0.0000 (reduced coord)
|
|
-0.39054 0.30738 0.37401 0.37401 0.63566 0.63566 0.65402 0.92786
|
|
1.12345 1.26392 1.26392 1.35757
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.0833 0.0000 0.0000 (reduced coord)
|
|
-0.39957 0.35250 0.38681 0.38681 0.61898 0.61898 0.63109 0.92314
|
|
1.11119 1.29954 1.29954 1.37695
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.0417 0.0000 0.0000 (reduced coord)
|
|
-0.40500 0.38623 0.39601 0.39601 0.60702 0.60702 0.61115 0.92022
|
|
1.10244 1.34421 1.34421 1.39459
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39254 1.40208
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0357 0.0357 (reduced coord)
|
|
-0.40504 0.39166 0.39166 0.39526 0.60120 0.61187 0.61187 0.92005
|
|
1.10241 1.31803 1.39479 1.40625
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0714 0.0714 (reduced coord)
|
|
-0.39972 0.37185 0.37185 0.38311 0.59708 0.63616 0.63616 0.92075
|
|
1.11150 1.24468 1.40151 1.41874
|
|
kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1071 0.1071 (reduced coord)
|
|
-0.39087 0.34595 0.34595 0.36379 0.59080 0.66944 0.66944 0.91582
|
|
1.12576 1.18552 1.41271 1.43943
|
|
kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1429 0.1429 (reduced coord)
|
|
-0.37851 0.31807 0.31807 0.33835 0.58310 0.70755 0.70755 0.89756
|
|
1.14401 1.14872 1.42839 1.46806
|
|
kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1786 0.1786 (reduced coord)
|
|
-0.36268 0.29040 0.29040 0.30776 0.57471 0.74806 0.74806 0.86323
|
|
1.13649 1.16481 1.44856 1.50409
|
|
kpt# 19, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2143 0.2143 (reduced coord)
|
|
-0.34340 0.26418 0.26418 0.27286 0.56639 0.78959 0.78959 0.81893
|
|
1.14178 1.18656 1.47322 1.54648
|
|
kpt# 20, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2500 0.2500 (reduced coord)
|
|
-0.32074 0.23439 0.24013 0.24013 0.55883 0.77230 0.83118 0.83118
|
|
1.15607 1.20780 1.50235 1.59288
|
|
kpt# 21, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2857 0.2857 (reduced coord)
|
|
-0.29478 0.19299 0.21870 0.21870 0.55259 0.72794 0.87201 0.87201
|
|
1.17387 1.22702 1.63752 1.63752
|
|
kpt# 22, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3214 0.3214 (reduced coord)
|
|
-0.26560 0.14937 0.20020 0.20020 0.54817 0.68804 0.91119 0.91119
|
|
1.19230 1.24303 1.66666 1.66666
|
|
kpt# 23, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3571 0.3571 (reduced coord)
|
|
-0.23334 0.10419 0.18484 0.18484 0.54597 0.65343 0.94756 0.94756
|
|
1.20976 1.25498 1.66578 1.66578
|
|
kpt# 24, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3929 0.3929 (reduced coord)
|
|
-0.19815 0.05822 0.17275 0.17275 0.54637 0.62427 0.97958 0.97958
|
|
1.22554 1.26235 1.64442 1.64442
|
|
kpt# 25, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4286 0.4286 (reduced coord)
|
|
-0.16025 0.01220 0.16406 0.16406 0.54975 0.60036 1.00520 1.00520
|
|
1.23922 1.26521 1.62001 1.62001
|
|
kpt# 26, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4643 0.4643 (reduced coord)
|
|
-0.11989 -0.03321 0.15881 0.15881 0.55646 0.58137 1.02199 1.02199
|
|
1.25042 1.26387 1.60221 1.60221
|
|
kpt# 27, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
kpt# 28, nband= 12, wtk= 1.00000, kpt= 0.0357 0.5000 0.5357 (reduced coord)
|
|
-0.07618 -0.07618 0.15293 0.15293 0.57428 0.57428 1.02450 1.02450
|
|
1.25435 1.25435 1.58800 1.58800
|
|
kpt# 29, nband= 12, wtk= 1.00000, kpt= 0.0714 0.5000 0.5714 (reduced coord)
|
|
-0.07259 -0.07259 0.14159 0.14159 0.59543 0.59543 1.01387 1.01387
|
|
1.24231 1.24231 1.57072 1.57072
|
|
kpt# 30, nband= 12, wtk= 1.00000, kpt= 0.1071 0.5000 0.6071 (reduced coord)
|
|
-0.06693 -0.06693 0.12563 0.12563 0.62770 0.62770 0.99476 0.99476
|
|
1.22617 1.22617 1.55289 1.55289
|
|
kpt# 31, nband= 12, wtk= 1.00000, kpt= 0.1429 0.5000 0.6429 (reduced coord)
|
|
-0.05979 -0.05979 0.10806 0.10806 0.66796 0.66796 0.96622 0.96622
|
|
1.21033 1.21033 1.53876 1.53876
|
|
kpt# 32, nband= 12, wtk= 1.00000, kpt= 0.1786 0.5000 0.6786 (reduced coord)
|
|
-0.05228 -0.05228 0.09188 0.09188 0.71289 0.71289 0.92941 0.92941
|
|
1.19812 1.19812 1.52917 1.52917
|
|
kpt# 33, nband= 12, wtk= 1.00000, kpt= 0.2143 0.5000 0.7143 (reduced coord)
|
|
-0.04620 -0.04620 0.08015 0.08015 0.75739 0.75739 0.88927 0.88927
|
|
1.19077 1.19077 1.52372 1.52372
|
|
kpt# 34, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-0.04379 -0.04379 0.07578 0.07578 0.78270 0.78270 0.86526 0.86526
|
|
1.18834 1.18834 1.52196 1.52196
|
|
kpt# 35, nband= 12, wtk= 1.00000, kpt= 0.2750 0.4750 0.7500 (reduced coord)
|
|
-0.05710 -0.03504 0.06227 0.09776 0.74556 0.79210 0.87511 0.88434
|
|
1.16394 1.21206 1.49229 1.55007
|
|
kpt# 36, nband= 12, wtk= 1.00000, kpt= 0.3000 0.4500 0.7500 (reduced coord)
|
|
-0.06747 -0.03433 0.05150 0.12873 0.69339 0.79534 0.89238 0.92016
|
|
1.13861 1.23598 1.45503 1.58207
|
|
kpt# 37, nband= 12, wtk= 1.00000, kpt= 0.3250 0.4250 0.7500 (reduced coord)
|
|
-0.07489 -0.03633 0.04365 0.16008 0.64646 0.79541 0.91216 0.95375
|
|
1.11493 1.25993 1.41383 1.61499
|
|
kpt# 38, nband= 12, wtk= 1.00000, kpt= 0.3500 0.4000 0.7500 (reduced coord)
|
|
-0.07935 -0.03826 0.03889 0.18390 0.61334 0.79471 0.92852 0.97775
|
|
1.09683 1.28396 1.37509 1.64290
|
|
kpt# 39, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-0.08083 -0.03900 0.03729 0.19294 0.60120 0.79437 0.93512 0.98653
|
|
1.08972 1.29889 1.35432 1.65480
|
|
kpt# 40, nband= 12, wtk= 1.00000, kpt= 0.3889 0.3889 0.7222 (reduced coord)
|
|
-0.09682 -0.03420 0.04383 0.20188 0.60991 0.83302 0.91374 0.97104
|
|
1.07165 1.30357 1.33031 1.64115
|
|
kpt# 41, nband= 12, wtk= 1.00000, kpt= 0.4028 0.4028 0.6944 (reduced coord)
|
|
-0.11584 -0.04461 0.07458 0.21312 0.62112 0.87225 0.88543 0.94100
|
|
1.06834 1.30561 1.31679 1.60303
|
|
kpt# 42, nband= 12, wtk= 1.00000, kpt= 0.4167 0.4167 0.6667 (reduced coord)
|
|
-0.13328 -0.05997 0.11426 0.22623 0.63467 0.85246 0.90290 0.90979
|
|
1.07547 1.30549 1.31260 1.54928
|
|
kpt# 43, nband= 12, wtk= 1.00000, kpt= 0.4306 0.4306 0.6389 (reduced coord)
|
|
-0.14837 -0.07492 0.15594 0.24058 0.65012 0.81760 0.86418 0.93967
|
|
1.09111 1.30372 1.31569 1.49227
|
|
kpt# 44, nband= 12, wtk= 1.00000, kpt= 0.4444 0.4444 0.6111 (reduced coord)
|
|
-0.16085 -0.08788 0.19660 0.25535 0.66670 0.78372 0.82633 0.95967
|
|
1.11525 1.30114 1.32376 1.44039
|
|
kpt# 45, nband= 12, wtk= 1.00000, kpt= 0.4583 0.4583 0.5833 (reduced coord)
|
|
-0.17063 -0.09827 0.23369 0.26938 0.68308 0.75351 0.79233 0.96879
|
|
1.14488 1.29832 1.33441 1.39902
|
|
kpt# 46, nband= 12, wtk= 1.00000, kpt= 0.4722 0.4722 0.5556 (reduced coord)
|
|
-0.17764 -0.10583 0.26425 0.28120 0.69712 0.72948 0.76506 0.97021
|
|
1.17317 1.29567 1.34511 1.37171
|
|
kpt# 47, nband= 12, wtk= 1.00000, kpt= 0.4861 0.4861 0.5278 (reduced coord)
|
|
-0.18185 -0.11042 0.28477 0.28921 0.70599 0.71390 0.74800 0.96837
|
|
1.19283 1.29347 1.35314 1.35903
|
|
kpt# 48, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
kpt# 49, nband= 12, wtk= 1.00000, kpt= 0.4750 0.5000 0.5250 (reduced coord)
|
|
-0.18174 -0.11029 0.28425 0.28893 0.70628 0.71372 0.74854 0.96846
|
|
1.19228 1.29353 1.35330 1.35892
|
|
kpt# 50, nband= 12, wtk= 1.00000, kpt= 0.4500 0.5000 0.5500 (reduced coord)
|
|
-0.17719 -0.10535 0.26287 0.27958 0.70106 0.72361 0.76955 0.97039
|
|
1.17074 1.29543 1.34909 1.36922
|
|
kpt# 51, nband= 12, wtk= 1.00000, kpt= 0.4250 0.5000 0.5750 (reduced coord)
|
|
-0.16962 -0.09719 0.23244 0.26421 0.69608 0.73273 0.80582 0.96938
|
|
1.13817 1.29552 1.34962 1.39112
|
|
kpt# 52, nband= 12, wtk= 1.00000, kpt= 0.4000 0.5000 0.6000 (reduced coord)
|
|
-0.15907 -0.08599 0.19726 0.24338 0.69426 0.74214 0.85001 0.96294
|
|
1.10078 1.29218 1.35685 1.42573
|
|
kpt# 53, nband= 12, wtk= 1.00000, kpt= 0.3750 0.5000 0.6250 (reduced coord)
|
|
-0.14560 -0.07207 0.16049 0.21807 0.69742 0.75280 0.89287 0.95085
|
|
1.06726 1.28523 1.37055 1.46962
|
|
kpt# 54, nband= 12, wtk= 1.00000, kpt= 0.3500 0.5000 0.6500 (reduced coord)
|
|
-0.12930 -0.05605 0.12456 0.18960 0.70622 0.76479 0.91804 0.93449
|
|
1.05350 1.27483 1.39037 1.51560
|
|
kpt# 55, nband= 12, wtk= 1.00000, kpt= 0.3250 0.5000 0.6750 (reduced coord)
|
|
-0.11035 -0.03948 0.09202 0.15945 0.72048 0.77753 0.91049 0.91564
|
|
1.07391 1.26061 1.41626 1.55238
|
|
kpt# 56, nband= 12, wtk= 1.00000, kpt= 0.3000 0.5000 0.7000 (reduced coord)
|
|
-0.08908 -0.02673 0.06777 0.12913 0.73942 0.78913 0.88647 0.89610
|
|
1.11244 1.24195 1.44802 1.56646
|
|
kpt# 57, nband= 12, wtk= 1.00000, kpt= 0.2750 0.5000 0.7250 (reduced coord)
|
|
-0.06624 -0.02740 0.06161 0.10034 0.76145 0.79373 0.86684 0.87801
|
|
1.15259 1.21813 1.48444 1.55322
|
|
kpt# 58, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-0.04379 -0.04379 0.07578 0.07578 0.78270 0.78270 0.86526 0.86526
|
|
1.18834 1.18834 1.52196 1.52196
|
|
kpt# 59, nband= 12, wtk= 1.00000, kpt= 0.2857 0.5000 0.7857 (reduced coord)
|
|
-0.04620 -0.04620 0.08015 0.08015 0.75739 0.75739 0.88927 0.88927
|
|
1.19077 1.19077 1.52372 1.52372
|
|
kpt# 60, nband= 12, wtk= 1.00000, kpt= 0.3214 0.5000 0.8214 (reduced coord)
|
|
-0.05228 -0.05228 0.09188 0.09188 0.71289 0.71289 0.92941 0.92941
|
|
1.19812 1.19812 1.52917 1.52917
|
|
kpt# 61, nband= 12, wtk= 1.00000, kpt= 0.3571 0.5000 0.8571 (reduced coord)
|
|
-0.05979 -0.05979 0.10806 0.10806 0.66796 0.66796 0.96622 0.96622
|
|
1.21033 1.21033 1.53876 1.53876
|
|
kpt# 62, nband= 12, wtk= 1.00000, kpt= 0.3929 0.5000 0.8929 (reduced coord)
|
|
-0.06693 -0.06693 0.12563 0.12563 0.62770 0.62770 0.99476 0.99476
|
|
1.22617 1.22617 1.55289 1.55289
|
|
kpt# 63, nband= 12, wtk= 1.00000, kpt= 0.4286 0.5000 0.9286 (reduced coord)
|
|
-0.07259 -0.07259 0.14159 0.14159 0.59543 0.59543 1.01387 1.01387
|
|
1.24231 1.24231 1.57072 1.57072
|
|
kpt# 64, nband= 12, wtk= 1.00000, kpt= 0.4643 0.5000 0.9643 (reduced coord)
|
|
-0.07618 -0.07618 0.15293 0.15293 0.57428 0.57428 1.02450 1.02450
|
|
1.25435 1.25435 1.58800 1.58800
|
|
kpt# 65, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 1.0000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
kpt# 66, nband= 12, wtk= 1.00000, kpt= 0.4750 0.4750 0.9500 (reduced coord)
|
|
-0.07656 -0.07587 0.14764 0.15854 0.56826 0.57985 1.02349 1.02580
|
|
1.24805 1.26096 1.57340 1.60359
|
|
kpt# 67, nband= 12, wtk= 1.00000, kpt= 0.4500 0.4500 0.9000 (reduced coord)
|
|
-0.07430 -0.07124 0.12294 0.16298 0.57244 0.61544 1.01078 1.01989
|
|
1.21949 1.26717 1.52379 1.62232
|
|
kpt# 68, nband= 12, wtk= 1.00000, kpt= 0.4250 0.4250 0.8500 (reduced coord)
|
|
-0.07180 -0.06354 0.09060 0.17027 0.57937 0.66681 0.99079 1.01080
|
|
1.18010 1.27644 1.46640 1.64195
|
|
kpt# 69, nband= 12, wtk= 1.00000, kpt= 0.4000 0.4000 0.8000 (reduced coord)
|
|
-0.07200 -0.05278 0.05895 0.18032 0.58899 0.72795 0.96500 0.99942
|
|
1.13562 1.28747 1.40894 1.65388
|
|
kpt# 70, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-0.08083 -0.03900 0.03729 0.19294 0.60120 0.79437 0.93512 0.98653
|
|
1.08972 1.29889 1.35432 1.65480
|
|
kpt# 71, nband= 12, wtk= 1.00000, kpt= 0.3500 0.3500 0.7000 (reduced coord)
|
|
-0.10291 -0.02221 0.03217 0.20791 0.61581 0.86179 0.90267 0.97285
|
|
1.04546 1.30398 1.30919 1.64697
|
|
kpt# 72, nband= 12, wtk= 1.00000, kpt= 0.3250 0.3250 0.6500 (reduced coord)
|
|
-0.13445 -0.00247 0.04089 0.22490 0.63254 0.86893 0.92093 0.95902
|
|
1.01027 1.25879 1.31699 1.63546
|
|
kpt# 73, nband= 12, wtk= 1.00000, kpt= 0.3000 0.3000 0.6000 (reduced coord)
|
|
-0.16940 0.02017 0.05801 0.24350 0.65090 0.83498 0.93055 0.94555
|
|
1.02261 1.21944 1.32081 1.62528
|
|
kpt# 74, nband= 12, wtk= 1.00000, kpt= 0.2750 0.2750 0.5500 (reduced coord)
|
|
-0.20437 0.04565 0.08048 0.26324 0.67011 0.80175 0.89796 0.93309
|
|
1.07169 1.18658 1.31962 1.62015
|
|
kpt# 75, nband= 12, wtk= 1.00000, kpt= 0.2500 0.2500 0.5000 (reduced coord)
|
|
-0.23780 0.07385 0.10683 0.28354 0.68893 0.76988 0.86080 0.92245
|
|
1.11584 1.16087 1.31286 1.62085
|
|
kpt# 76, nband= 12, wtk= 1.00000, kpt= 0.2250 0.2250 0.4500 (reduced coord)
|
|
-0.26890 0.10468 0.13628 0.30376 0.70547 0.73996 0.82456 0.91478
|
|
1.14298 1.14678 1.30091 1.62217
|
|
kpt# 77, nband= 12, wtk= 1.00000, kpt= 0.2000 0.2000 0.4000 (reduced coord)
|
|
-0.29724 0.13796 0.16823 0.32318 0.71236 0.71715 0.79010 0.91128
|
|
1.13357 1.16331 1.28531 1.61216
|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.1750 0.1750 0.3500 (reduced coord)
|
|
-0.32256 0.17345 0.20216 0.34114 0.68741 0.72144 0.75763 0.91257
|
|
1.13327 1.16751 1.26912 1.58394
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.1500 0.1500 0.3000 (reduced coord)
|
|
-0.34471 0.21081 0.23745 0.35706 0.66540 0.71693 0.72706 0.91737
|
|
1.14254 1.16264 1.25675 1.54436
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
|
|
-0.36358 0.24955 0.27333 0.37052 0.64649 0.69826 0.70395 0.92258
|
|
1.15186 1.16164 1.25317 1.50407
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.1000 0.1000 0.2000 (reduced coord)
|
|
-0.37909 0.28886 0.30874 0.38132 0.63083 0.67121 0.68398 0.92530
|
|
1.13797 1.19059 1.26214 1.46826
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.0750 0.0750 0.1500 (reduced coord)
|
|
-0.39119 0.32732 0.34213 0.38946 0.61855 0.64623 0.65924 0.92480
|
|
1.12350 1.22912 1.28437 1.43954
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.0500 0.0500 0.1000 (reduced coord)
|
|
-0.39986 0.36233 0.37104 0.39506 0.60971 0.62449 0.63315 0.92244
|
|
1.11090 1.27678 1.31743 1.41900
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.0250 0.0250 0.0500 (reduced coord)
|
|
-0.40507 0.38895 0.39170 0.39835 0.60439 0.60865 0.61150 0.92014
|
|
1.10233 1.33295 1.35678 1.40660
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39254 1.40208
|
|
Eigenvalues ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.4583 0.0000 0.0000 (reduced coord)
|
|
-5.46827 -2.48354 7.97868 7.97868 19.27732 19.27732 20.18676 26.31401
|
|
32.52204 35.29957 36.59097 36.59097
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.4167 0.0000 0.0000 (reduced coord)
|
|
-6.31705 -1.39230 8.07245 8.07245 19.26654 19.26654 20.11604 26.29138
|
|
32.24303 35.58874 35.83720 35.83720
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.3750 0.0000 0.0000 (reduced coord)
|
|
-7.17355 -0.13525 8.22771 8.22771 19.22746 19.22746 19.99547 26.23894
|
|
31.94572 34.95026 34.95026 35.88659
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.3333 0.0000 0.0000 (reduced coord)
|
|
-7.96894 1.21242 8.44248 8.44248 19.13304 19.13304 19.81954 26.14209
|
|
31.70473 34.15007 34.15007 36.09262
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.2917 0.0000 0.0000 (reduced coord)
|
|
-8.68385 2.62154 8.71402 8.71402 18.95228 18.95228 19.58119 25.99774
|
|
31.53146 33.56806 33.56806 36.18584
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-9.31049 4.07088 9.03609 9.03609 18.66445 18.66445 19.26862 25.81374
|
|
31.38508 33.28151 33.28151 36.21561
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.2083 0.0000 0.0000 (reduced coord)
|
|
-9.84474 5.53602 9.39943 9.39944 18.27017 18.27017 18.87038 25.61244
|
|
31.19534 33.32620 33.32620 36.29453
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.1667 0.0000 0.0000 (reduced coord)
|
|
-10.28417 6.98389 9.78822 9.78822 17.79660 17.79660 18.37775 25.41715
|
|
30.91615 33.70382 33.70382 36.52707
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.1250 0.0000 0.0000 (reduced coord)
|
|
-10.62722 8.36433 10.17739 10.17739 17.29731 17.29731 17.79690 25.24825
|
|
30.57075 34.39303 34.39303 36.94140
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.0833 0.0000 0.0000 (reduced coord)
|
|
-10.87290 9.59205 10.52552 10.52552 16.84341 16.84341 17.17275 25.11986
|
|
30.23709 35.36217 35.36217 37.46871
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.0417 0.0000 0.0000 (reduced coord)
|
|
-11.02056 10.50987 10.77591 10.77591 16.51780 16.51780 16.63020 25.04033
|
|
29.99901 36.57792 36.57792 37.94866
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86906 10.86906 10.86906 16.39757 16.39757 16.39757 25.01359
|
|
29.91320 37.89255 37.89302 38.15260
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0357 0.0357 (reduced coord)
|
|
-11.02157 10.65765 10.65765 10.75556 16.35952 16.64990 16.64990 25.03595
|
|
29.99818 35.86543 37.95408 38.26609
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0714 0.0714 (reduced coord)
|
|
-10.87691 10.11842 10.11842 10.42494 16.24751 17.31093 17.31093 25.05483
|
|
30.24548 33.86953 38.13710 38.60586
|
|
kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1071 0.1071 (reduced coord)
|
|
-10.63617 9.41386 9.41386 9.89933 16.07660 18.21645 18.21645 24.92066
|
|
30.63341 32.25955 38.44174 39.16883
|
|
kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1429 0.1429 (reduced coord)
|
|
-10.29989 8.65500 8.65500 9.20688 15.86689 19.25335 19.25335 24.42389
|
|
31.13002 31.25835 38.86858 39.94787
|
|
kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1786 0.1786 (reduced coord)
|
|
-9.86890 7.90208 7.90208 8.37452 15.63859 20.35578 20.35578 23.48981
|
|
30.92537 31.69605 39.41744 40.92851
|
|
kpt# 19, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2143 0.2143 (reduced coord)
|
|
-9.34446 7.18860 7.18860 7.42491 15.41215 21.48583 21.48583 22.28430
|
|
31.06955 32.28798 40.08826 42.08187
|
|
kpt# 20, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2500 0.2500 (reduced coord)
|
|
-8.72791 6.37807 6.53418 6.53418 15.20654 21.01531 22.61768 22.61768
|
|
31.45833 32.86578 40.88099 43.34448
|
|
kpt# 21, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2857 0.2857 (reduced coord)
|
|
-8.02135 5.25165 5.95112 5.95112 15.03681 19.80826 23.72867 23.72867
|
|
31.94254 33.38879 44.55908 44.55908
|
|
kpt# 22, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3214 0.3214 (reduced coord)
|
|
-7.22745 4.06461 5.44780 5.44780 14.91639 18.72242 24.79473 24.79473
|
|
32.44403 33.82452 45.35206 45.35206
|
|
kpt# 23, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3571 0.3571 (reduced coord)
|
|
-6.34955 2.83510 5.02964 5.02964 14.85662 17.78061 25.78449 25.78449
|
|
32.91936 34.14965 45.32806 45.32806
|
|
kpt# 24, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3929 0.3929 (reduced coord)
|
|
-5.39207 1.58418 4.70083 4.70083 14.86759 16.98712 26.65566 26.65566
|
|
33.34869 34.35042 44.74691 44.74691
|
|
kpt# 25, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4286 0.4286 (reduced coord)
|
|
-4.36071 0.33186 4.46427 4.46427 14.95953 16.33672 27.35283 27.35283
|
|
33.72089 34.42824 44.08281 44.08281
|
|
kpt# 26, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4643 0.4643 (reduced coord)
|
|
-3.26250 -0.90368 4.32155 4.32155 15.14209 15.81976 27.80968 27.80968
|
|
34.02559 34.39178 43.59840 43.59840
|
|
kpt# 27, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
-2.10641 -2.10641 4.27386 4.27386 15.42526 15.42526 27.96965 27.96965
|
|
34.25294 34.25295 43.42299 43.42299
|
|
kpt# 28, nband= 12, wtk= 1.00000, kpt= 0.0357 0.5000 0.5357 (reduced coord)
|
|
-2.07303 -2.07303 4.16139 4.16139 15.62696 15.62696 27.87812 27.87812
|
|
34.13253 34.13253 43.21167 43.21167
|
|
kpt# 29, nband= 12, wtk= 1.00000, kpt= 0.0714 0.5000 0.5714 (reduced coord)
|
|
-1.97530 -1.97530 3.85290 3.85290 16.20251 16.20251 27.58880 27.58880
|
|
33.80504 33.80504 42.74151 42.74151
|
|
kpt# 30, nband= 12, wtk= 1.00000, kpt= 0.1071 0.5000 0.6071 (reduced coord)
|
|
-1.82123 -1.82123 3.41859 3.41859 17.08056 17.08056 27.06885 27.06885
|
|
33.36572 33.36573 42.25633 42.25633
|
|
kpt# 31, nband= 12, wtk= 1.00000, kpt= 0.1429 0.5000 0.6429 (reduced coord)
|
|
-1.62709 -1.62709 2.94051 2.94051 18.17614 18.17614 26.29229 26.29229
|
|
32.93483 32.93483 41.87176 41.87176
|
|
kpt# 32, nband= 12, wtk= 1.00000, kpt= 0.1786 0.5000 0.6786 (reduced coord)
|
|
-1.42269 -1.42269 2.50021 2.50021 19.39877 19.39877 25.29047 25.29047
|
|
32.60242 32.60242 41.61072 41.61072
|
|
kpt# 33, nband= 12, wtk= 1.00000, kpt= 0.2143 0.5000 0.7143 (reduced coord)
|
|
-1.25726 -1.25726 2.18100 2.18100 20.60963 20.60963 24.19817 24.19817
|
|
32.40244 32.40244 41.46260 41.46260
|
|
kpt# 34, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-1.19170 -1.19170 2.06199 2.06199 21.29823 21.29823 23.54497 23.54497
|
|
32.33648 32.33649 41.41463 41.41463
|
|
kpt# 35, nband= 12, wtk= 1.00000, kpt= 0.2750 0.4750 0.7500 (reduced coord)
|
|
-1.55384 -0.95341 1.69454 2.66015 20.28784 21.55414 23.81298 24.06422
|
|
31.67242 32.98184 40.60716 42.17943
|
|
kpt# 36, nband= 12, wtk= 1.00000, kpt= 0.3000 0.4500 0.7500 (reduced coord)
|
|
-1.83600 -0.93419 1.40129 3.50283 18.86807 21.64237 24.28289 25.03884
|
|
30.98314 33.63261 39.59344 43.05034
|
|
kpt# 37, nband= 12, wtk= 1.00000, kpt= 0.3250 0.4250 0.7500 (reduced coord)
|
|
-2.03789 -0.98856 1.18781 4.35601 17.59115 21.64418 24.82102 25.95281
|
|
30.33881 34.28442 38.47232 43.94600
|
|
kpt# 38, nband= 12, wtk= 1.00000, kpt= 0.3500 0.4000 0.7500 (reduced coord)
|
|
-2.15911 -1.04099 1.05831 5.00406 16.68995 21.62518 25.26639 26.60605
|
|
29.84617 34.93837 37.41806 44.70560
|
|
kpt# 39, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-2.19955 -1.06120 1.01483 5.25020 16.35943 21.61595 25.44602 26.84498
|
|
29.65281 35.34467 36.85299 45.02940
|
|
kpt# 40, nband= 12, wtk= 1.00000, kpt= 0.3889 0.3889 0.7222 (reduced coord)
|
|
-2.63449 -0.93051 1.19274 5.49348 16.59639 22.66758 24.86403 26.42327
|
|
29.16106 35.47199 36.19968 44.65790
|
|
kpt# 41, nband= 12, wtk= 1.00000, kpt= 0.4028 0.4028 0.6944 (reduced coord)
|
|
-3.15211 -1.21393 2.02948 5.79937 16.90143 23.73507 24.09381 25.60578
|
|
29.07113 35.52737 35.83168 43.62075
|
|
kpt# 42, nband= 12, wtk= 1.00000, kpt= 0.4167 0.4167 0.6667 (reduced coord)
|
|
-3.62686 -1.63199 3.10920 6.15596 17.27018 23.19654 24.56920 24.75675
|
|
29.26512 35.52424 35.71772 42.15817
|
|
kpt# 43, nband= 12, wtk= 1.00000, kpt= 0.4306 0.4306 0.6389 (reduced coord)
|
|
-4.03743 -2.03862 4.24336 6.54657 17.69058 22.24801 23.51564 25.56961
|
|
29.69056 35.47593 35.80185 40.60677
|
|
kpt# 44, nband= 12, wtk= 1.00000, kpt= 0.4444 0.4444 0.6111 (reduced coord)
|
|
-4.37708 -2.39127 5.34976 6.94839 18.14188 21.32617 22.48556 26.11408
|
|
30.34755 35.40574 36.02132 39.19499
|
|
kpt# 45, nband= 12, wtk= 1.00000, kpt= 0.4583 0.4583 0.5833 (reduced coord)
|
|
-4.64302 -2.67415 6.35911 7.33007 18.58761 20.50403 21.56028 26.36218
|
|
31.15369 35.32900 36.31126 38.06915
|
|
kpt# 46, nband= 12, wtk= 1.00000, kpt= 0.4722 0.4722 0.5556 (reduced coord)
|
|
-4.83376 -2.87990 7.19049 7.65194 18.96967 19.85004 20.81847 26.40080
|
|
31.92362 35.25700 36.60237 37.32613
|
|
kpt# 47, nband= 12, wtk= 1.00000, kpt= 0.4861 0.4861 0.5278 (reduced coord)
|
|
-4.94845 -3.00458 7.74908 7.86989 19.21093 19.42610 20.35410 26.35082
|
|
32.45868 35.19702 36.82091 36.98106
|
|
kpt# 48, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
kpt# 49, nband= 12, wtk= 1.00000, kpt= 0.4750 0.5000 0.5250 (reduced coord)
|
|
-4.94539 -3.00124 7.73494 7.86227 19.21875 19.42128 20.36888 26.35305
|
|
32.44367 35.19872 36.82527 36.97808
|
|
kpt# 50, nband= 12, wtk= 1.00000, kpt= 0.4500 0.5000 0.5500 (reduced coord)
|
|
-4.82153 -2.86661 7.15317 7.60767 19.07692 19.69033 20.94050 26.40556
|
|
31.85759 35.25036 36.71052 37.25851
|
|
kpt# 51, nband= 12, wtk= 1.00000, kpt= 0.4250 0.5000 0.5750 (reduced coord)
|
|
-4.61559 -2.64474 6.32497 7.18943 18.94128 19.93872 21.92736 26.37808
|
|
30.97124 35.25277 36.72510 37.85419
|
|
kpt# 52, nband= 12, wtk= 1.00000, kpt= 0.4000 0.5000 0.6000 (reduced coord)
|
|
-4.32849 -2.34001 5.36764 6.62271 18.89177 20.19462 23.13006 26.20299
|
|
29.95381 35.16206 36.92174 38.79613
|
|
kpt# 53, nband= 12, wtk= 1.00000, kpt= 0.3750 0.5000 0.6250 (reduced coord)
|
|
-3.96187 -1.96102 4.36705 5.93396 18.97779 20.48467 24.29618 25.87403
|
|
29.04167 34.97300 37.29449 39.99049
|
|
kpt# 54, nband= 12, wtk= 1.00000, kpt= 0.3500 0.5000 0.6500 (reduced coord)
|
|
-3.51832 -1.52514 3.38945 5.15940 19.21735 20.81097 24.98118 25.42886
|
|
28.66717 34.68987 37.83388 41.24147
|
|
kpt# 55, nband= 12, wtk= 1.00000, kpt= 0.3250 0.5000 0.6750 (reduced coord)
|
|
-3.00265 -1.07428 2.50395 4.33879 19.60526 21.15779 24.77561 24.91574
|
|
29.22250 34.30297 38.53851 42.24252
|
|
kpt# 56, nband= 12, wtk= 1.00000, kpt= 0.3000 0.5000 0.7000 (reduced coord)
|
|
-2.42401 -0.72740 1.84424 3.51370 20.12053 21.47321 24.12209 24.38425
|
|
30.27102 33.79527 39.40252 42.62564
|
|
kpt# 57, nband= 12, wtk= 1.00000, kpt= 0.2750 0.5000 0.7250 (reduced coord)
|
|
-1.80259 -0.74551 1.67659 2.73049 20.72013 21.59843 23.58797 23.89196
|
|
31.36368 33.14701 40.39371 42.26531
|
|
kpt# 58, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-1.19170 -1.19170 2.06199 2.06199 21.29823 21.29823 23.54497 23.54497
|
|
32.33648 32.33649 41.41463 41.41463
|
|
kpt# 59, nband= 12, wtk= 1.00000, kpt= 0.2857 0.5000 0.7857 (reduced coord)
|
|
-1.25726 -1.25726 2.18100 2.18100 20.60963 20.60963 24.19817 24.19817
|
|
32.40244 32.40244 41.46260 41.46260
|
|
kpt# 60, nband= 12, wtk= 1.00000, kpt= 0.3214 0.5000 0.8214 (reduced coord)
|
|
-1.42269 -1.42269 2.50021 2.50021 19.39877 19.39877 25.29047 25.29047
|
|
32.60242 32.60242 41.61072 41.61072
|
|
kpt# 61, nband= 12, wtk= 1.00000, kpt= 0.3571 0.5000 0.8571 (reduced coord)
|
|
-1.62709 -1.62709 2.94051 2.94051 18.17614 18.17614 26.29229 26.29229
|
|
32.93483 32.93483 41.87176 41.87176
|
|
kpt# 62, nband= 12, wtk= 1.00000, kpt= 0.3929 0.5000 0.8929 (reduced coord)
|
|
-1.82123 -1.82123 3.41859 3.41859 17.08056 17.08056 27.06885 27.06885
|
|
33.36572 33.36573 42.25633 42.25633
|
|
kpt# 63, nband= 12, wtk= 1.00000, kpt= 0.4286 0.5000 0.9286 (reduced coord)
|
|
-1.97530 -1.97530 3.85290 3.85290 16.20251 16.20251 27.58880 27.58880
|
|
33.80504 33.80504 42.74151 42.74151
|
|
kpt# 64, nband= 12, wtk= 1.00000, kpt= 0.4643 0.5000 0.9643 (reduced coord)
|
|
-2.07303 -2.07303 4.16139 4.16139 15.62696 15.62696 27.87812 27.87812
|
|
34.13253 34.13253 43.21167 43.21167
|
|
kpt# 65, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 1.0000 (reduced coord)
|
|
-2.10641 -2.10641 4.27386 4.27386 15.42526 15.42526 27.96965 27.96965
|
|
34.25295 34.25295 43.42299 43.42299
|
|
kpt# 66, nband= 12, wtk= 1.00000, kpt= 0.4750 0.4750 0.9500 (reduced coord)
|
|
-2.08323 -2.06442 4.01741 4.31423 15.46325 15.77863 27.85061 27.91343
|
|
33.96104 34.31250 42.81451 43.63602
|
|
kpt# 67, nband= 12, wtk= 1.00000, kpt= 0.4500 0.4500 0.9000 (reduced coord)
|
|
-2.02184 -1.93851 3.34538 4.43482 15.57696 16.74693 27.50473 27.75268
|
|
33.18412 34.48142 41.46454 44.14551
|
|
kpt# 68, nband= 12, wtk= 1.00000, kpt= 0.4250 0.4250 0.8500 (reduced coord)
|
|
-1.95366 -1.72899 2.46546 4.63325 15.76548 18.14483 26.96081 27.50529
|
|
32.11217 34.73357 39.90285 44.67965
|
|
kpt# 69, nband= 12, wtk= 1.00000, kpt= 0.4000 0.4000 0.8000 (reduced coord)
|
|
-1.95922 -1.43633 1.60419 4.90678 16.02727 19.80852 26.25892 27.19571
|
|
30.90184 35.03391 38.33915 45.00435
|
|
kpt# 70, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-2.19955 -1.06120 1.01483 5.25020 16.35943 21.61595 25.44602 26.84498
|
|
29.65281 35.34467 36.85299 45.02940
|
|
kpt# 71, nband= 12, wtk= 1.00000, kpt= 0.3500 0.3500 0.7000 (reduced coord)
|
|
-2.80037 -0.60448 0.87537 5.65751 16.75700 23.45054 24.56299 26.47248
|
|
28.44838 35.48315 35.62489 44.81629
|
|
kpt# 72, nband= 12, wtk= 1.00000, kpt= 0.3250 0.3250 0.6500 (reduced coord)
|
|
-3.65855 -0.06721 1.11273 6.11971 17.21228 23.64474 25.05987 26.09632
|
|
27.49076 34.25335 35.83723 44.50313
|
|
kpt# 73, nband= 12, wtk= 1.00000, kpt= 0.3000 0.3000 0.6000 (reduced coord)
|
|
-4.60958 0.54889 1.57855 6.62592 17.71185 22.72109 25.32161 25.72964
|
|
27.82664 33.18254 35.94120 44.22617
|
|
kpt# 74, nband= 12, wtk= 1.00000, kpt= 0.2750 0.2750 0.5500 (reduced coord)
|
|
-5.56132 1.24214 2.18994 7.16318 18.23475 21.81666 24.43461 25.39054
|
|
29.16220 32.28846 35.90877 44.08658
|
|
kpt# 75, nband= 12, wtk= 1.00000, kpt= 0.2500 0.2500 0.5000 (reduced coord)
|
|
-6.47090 2.00968 2.90692 7.71561 18.74687 20.94956 23.42367 25.10107
|
|
30.36354 31.58882 35.72466 44.10551
|
|
kpt# 76, nband= 12, wtk= 1.00000, kpt= 0.2250 0.2250 0.4500 (reduced coord)
|
|
-7.31712 2.84861 3.70828 8.26573 19.19669 20.13524 22.43747 24.89234
|
|
31.10199 31.20552 35.39948 44.14153
|
|
kpt# 77, nband= 12, wtk= 1.00000, kpt= 0.2000 0.2000 0.4000 (reduced coord)
|
|
-8.08826 3.75401 4.57785 8.79419 19.38427 19.51466 21.49984 24.79721
|
|
30.84609 31.65541 34.97497 43.86921
|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.1750 0.1750 0.3500 (reduced coord)
|
|
-8.77735 4.71976 5.50109 9.28302 18.70545 19.63126 20.61624 24.83225
|
|
30.83779 31.76965 34.53452 43.10109
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.1500 0.1500 0.3000 (reduced coord)
|
|
-9.38002 5.73646 6.46133 9.71615 18.10638 19.50863 19.78429 24.96278
|
|
31.08999 31.63693 34.19786 42.02430
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
|
|
-9.89338 6.79070 7.43774 10.08239 17.59187 19.00065 19.15544 25.10481
|
|
31.34379 31.60988 34.10058 40.92781
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.1000 0.1000 0.2000 (reduced coord)
|
|
-10.31544 7.86016 8.40135 10.37629 17.16578 18.26444 18.61197 25.17879
|
|
30.96575 32.39755 34.34461 39.95348
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.0750 0.0750 0.1500 (reduced coord)
|
|
-10.64487 8.90673 9.30971 10.59780 16.83173 17.58482 17.93873 25.16502
|
|
30.57207 33.44612 34.94958 39.17189
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.0500 0.0500 0.1000 (reduced coord)
|
|
-10.88078 9.85960 10.09641 10.75026 16.59112 16.99312 17.22887 25.10087
|
|
30.22913 34.74299 35.84907 38.61300
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.0250 0.0250 0.0500 (reduced coord)
|
|
-11.02254 10.58390 10.65858 10.83964 16.44629 16.56231 16.63975 25.03835
|
|
29.99586 36.27138 36.91978 38.27560
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86906 10.86906 10.86906 16.39757 16.39757 16.39757 25.01359
|
|
29.91320 37.89255 37.89302 38.15260
|
|
|
|
================================================================================
|
|
== DATASET 23 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 23, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 21.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 21.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file teph_tdep_legacy_4o_DS21_WFK.nc
|
|
|
|
================================================================================
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS23_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
1.15E-14 8.93E-15 1.49E-14 1.23E-14 1.30E-14 1.65E-14 1.37E-14 2.13E-14
|
|
1.89E-14 1.73E-14 4.05E-14 2.38E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 23, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.473E-09, diffor: 0.000E+00, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.842E-11; max= 94.726E-10
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS23_EIG
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 24 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 24, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 21.
|
|
|
|
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 23.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.5000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 1.93514
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
|
|
- 6.00000 4.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 4.35103316
|
|
--- l ekb(1:nproj) -->
|
|
0 6.431505 0.400560
|
|
1 -4.185684 -0.892924
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 2 ipert= 1
|
|
3) idir= 3 ipert= 1
|
|
4) idir= 1 ipert= 2
|
|
5) idir= 2 ipert= 2
|
|
6) idir= 3 ipert= 2
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 24, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 17.073203225341 -4.290E+02 2.815E+00 2.492E+04
|
|
ETOT 2 16.102835708061 -9.704E-01 1.367E-01 1.713E+04
|
|
ETOT 3 12.557620995870 -3.545E+00 5.119E-03 2.062E+02
|
|
ETOT 4 12.465839898284 -9.178E-02 3.130E-04 9.361E-01
|
|
ETOT 5 12.465316357023 -5.235E-04 1.035E-05 2.493E-02
|
|
ETOT 6 12.465309728095 -6.629E-06 3.370E-07 7.360E-05
|
|
ETOT 7 12.465309707902 -2.019E-08 2.895E-08 2.306E-06
|
|
ETOT 8 12.465309707617 -2.852E-10 9.662E-09 3.596E-08
|
|
|
|
At SCF step 8 max residual= 9.66E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 43.610E-10; max= 96.620E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.77048033E+02 eigvalue= -1.26840876E+01 local= -1.29648088E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.20307980E+02 Hartree= 6.37520678E+01 xc= -1.03577211E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.67049704E+01 enl0= 1.18834641E+02 enl1= -6.46991563E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.33649727E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730977E+01 fr.nonlo= 3.36992583E+02 Ewald= 5.74932263E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717694E+00 frxc 2 = 8.46330750E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1246530971E+02 Ha. Also 2DEtotal= 0.339198327388E+03 eV
|
|
(2DErelax= -4.3364972739E+02 Ha. 2DEnonrelax= 4.4611503709E+02 Ha)
|
|
( non-var. 2DEtotal : 1.2465265491E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 24, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 11.263068514255 -4.002E+02 1.787E+00 2.644E+03
|
|
ETOT 2 10.334353872428 -9.287E-01 5.071E-03 1.058E+02
|
|
ETOT 3 10.291811758018 -4.254E-02 7.252E-05 1.220E-01
|
|
ETOT 4 10.291776341842 -3.542E-05 1.032E-05 1.527E-03
|
|
ETOT 5 10.291776135832 -2.060E-07 1.399E-07 9.819E-04
|
|
ETOT 6 10.291775856402 -2.794E-07 1.115E-08 1.543E-05
|
|
ETOT 7 10.291775852955 -3.447E-09 9.198E-09 1.790E-07
|
|
|
|
At SCF step 7 max residual= 9.20E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 40.316E-10; max= 91.977E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.75581731E+02 eigvalue= -1.19561737E+01 local= -1.27816000E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.50413383E+02 Hartree= 3.14183365E+01 xc= -9.88425919E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.64819578E+01 enl0= 1.17335977E+02 enl1= -6.51909360E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.01161173E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730947E+01 fr.nonlo= 3.36992584E+02 Ewald= 2.28311402E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717693E+00 frxc 2 = 8.46330738E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1029177585E+02 Ha. Also 2DEtotal= 0.280053463336E+03 eV
|
|
(2DErelax= -4.0116117332E+02 Ha. 2DEnonrelax= 4.1145294917E+02 Ha)
|
|
( non-var. 2DEtotal : 1.0291577766E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 24, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 11.266431654886 -4.002E+02 1.726E+00 2.646E+03
|
|
ETOT 2 10.333634263326 -9.328E-01 9.115E-03 1.061E+02
|
|
ETOT 3 10.290979385951 -4.265E-02 5.736E-05 1.204E-01
|
|
ETOT 4 10.290944435701 -3.495E-05 8.748E-06 2.940E-03
|
|
ETOT 5 10.290944062791 -3.729E-07 2.252E-08 1.803E-03
|
|
ETOT 6 10.290943563358 -4.994E-07 9.911E-09 3.503E-06
|
|
|
|
At SCF step 6 max residual= 9.91E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 55.651E-10; max= 99.109E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.75762524E+02 eigvalue= -1.19817903E+01 local= -1.27898417E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.50413623E+02 Hartree= 3.14186452E+01 xc= -9.88435695E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.64196003E+01 enl0= 1.17326460E+02 enl1= -6.51911049E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.01162008E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730946E+01 fr.nonlo= 3.36992586E+02 Ewald= 2.28311402E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717692E+00 frxc 2 = 8.46330734E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1029094356E+02 Ha. Also 2DEtotal= 0.280030815584E+03 eV
|
|
(2DErelax= -4.0116200763E+02 Ha. 2DEnonrelax= 4.1145295120E+02 Ha)
|
|
( non-var. 2DEtotal : 1.0290614997E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 24, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 17.073177427228 -4.290E+02 2.815E+00 2.492E+04
|
|
ETOT 2 16.104747101369 -9.684E-01 1.365E-01 1.714E+04
|
|
ETOT 3 12.557169894928 -3.548E+00 5.114E-03 2.061E+02
|
|
ETOT 4 12.465426946104 -9.174E-02 3.146E-04 9.419E-01
|
|
ETOT 5 12.464901745777 -5.252E-04 1.036E-05 2.526E-02
|
|
ETOT 6 12.464895086927 -6.659E-06 3.346E-07 7.222E-05
|
|
ETOT 7 12.464895066816 -2.011E-08 2.935E-08 2.274E-06
|
|
ETOT 8 12.464895066535 -2.813E-10 9.770E-09 3.693E-08
|
|
|
|
At SCF step 8 max residual= 9.77E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 46.214E-10; max= 97.697E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.77072049E+02 eigvalue= -1.26862135E+01 local= -1.29657346E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.20308414E+02 Hartree= 6.37521336E+01 xc= -1.03577622E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.66937080E+01 enl0= 1.18833735E+02 enl1= -6.46992084E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.33650194E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730985E+01 fr.nonlo= 3.36992632E+02 Ewald= 5.74932263E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717665E+00 frxc 2 = 8.46330874E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1246489507E+02 Ha. Also 2DEtotal= 0.339187044430E+03 eV
|
|
(2DErelax= -4.3365019362E+02 Ha. 2DEnonrelax= 4.4611508869E+02 Ha)
|
|
( non-var. 2DEtotal : 1.2464839902E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 24, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 11.263039265317 -4.002E+02 1.726E+00 2.645E+03
|
|
ETOT 2 10.332901509510 -9.301E-01 5.177E-03 1.061E+02
|
|
ETOT 3 10.290248759482 -4.265E-02 7.699E-05 1.200E-01
|
|
ETOT 4 10.290213706256 -3.505E-05 1.220E-05 9.408E-04
|
|
ETOT 5 10.290213541095 -1.652E-07 1.574E-07 5.368E-04
|
|
ETOT 6 10.290213382456 -1.586E-07 1.343E-08 2.609E-05
|
|
ETOT 7 10.290213376374 -6.082E-09 9.166E-09 1.016E-07
|
|
|
|
At SCF step 7 max residual= 9.17E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 37.350E-10; max= 91.664E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.75538105E+02 eigvalue= -1.19517238E+01 local= -1.27799122E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.50414875E+02 Hartree= 3.14188757E+01 xc= -9.88445655E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.65041961E+01 enl0= 1.17337413E+02 enl1= -6.51911193E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.01162780E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730990E+01 fr.nonlo= 3.36992622E+02 Ewald= 2.28311402E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717669E+00 frxc 2 = 8.46330892E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1029021338E+02 Ha. Also 2DEtotal= 0.280010946186E+03 eV
|
|
(2DErelax= -4.0116278014E+02 Ha. 2DEnonrelax= 4.1145299351E+02 Ha)
|
|
( non-var. 2DEtotal : 1.0289959512E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 24, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 11.267792333991 -4.002E+02 1.787E+00 2.647E+03
|
|
ETOT 2 10.333648398227 -9.341E-01 5.572E-03 1.064E+02
|
|
ETOT 3 10.290886299039 -4.276E-02 5.859E-05 1.200E-01
|
|
ETOT 4 10.290851710466 -3.459E-05 3.125E-06 3.677E-03
|
|
ETOT 5 10.290851216036 -4.944E-07 9.812E-09 2.030E-03
|
|
|
|
At SCF step 5 max residual= 9.81E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.255E-10; max= 98.121E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.75755308E+02 eigvalue= -1.19772238E+01 local= -1.27895443E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.50414179E+02 Hartree= 3.14187119E+01 xc= -9.88440403E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.64185618E+01 enl0= 1.17327415E+02 enl1= -6.51910893E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.01162146E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22731006E+01 fr.nonlo= 3.36992624E+02 Ewald= 2.28311402E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717668E+00 frxc 2 = 8.46330891E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1029085122E+02 Ha. Also 2DEtotal= 0.280028302686E+03 eV
|
|
(2DErelax= -4.0116214603E+02 Ha. 2DEnonrelax= 4.1145299725E+02 Ha)
|
|
( non-var. 2DEtotal : 1.0290461216E+01 Ha)
|
|
|
|
Components of the Sternheimer part only of the second-order derivatives of the electronic energy,
|
|
EIGR2D, in Ha unit.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -2.2387500738E+00 0.0000000000E+00
|
|
1 1 2 1 -1.1845299082E+00 6.1157466574E-07
|
|
1 1 3 1 -1.1845291189E+00 7.7004692952E-07
|
|
2 1 1 1 -1.1845299082E+00 -6.1157466571E-07
|
|
2 1 2 1 -2.3690601805E+00 0.0000000000E+00
|
|
2 1 3 1 -1.1845298078E+00 -8.2129606629E-07
|
|
3 1 1 1 -1.1845291189E+00 -7.7004692954E-07
|
|
3 1 2 1 -1.1845298078E+00 8.2129606634E-07
|
|
3 1 3 1 -2.3690579745E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 3.8402975222E-09 0.0000000000E+00
|
|
1 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 12.4652654825 0.0000000000
|
|
1 1 2 1 5.1455953731 0.0005322671
|
|
1 1 3 1 5.1448542500 0.0001804086
|
|
1 1 1 2 -5.8735215033 -0.0000774450
|
|
1 1 2 2 -4.3847089630 -0.0002413612
|
|
1 1 3 2 -4.3824109107 0.0002724828
|
|
|
|
2 1 1 1 5.1457686819 -0.0005295253
|
|
2 1 2 1 10.2915777561 0.0000000000
|
|
2 1 3 1 5.1455869967 -0.0004479446
|
|
2 1 1 2 -4.3855854242 -0.0004749399
|
|
2 1 2 2 -8.7698488943 -0.0006666054
|
|
2 1 3 2 -4.3853987110 -0.0003277133
|
|
|
|
3 1 1 1 5.1450915117 -0.0001504134
|
|
3 1 2 1 5.1457146754 0.0004448986
|
|
3 1 3 1 10.2906149871 0.0000000000
|
|
3 1 1 2 -4.3852019480 0.0002389422
|
|
3 1 2 2 -4.3848145538 0.0000166442
|
|
3 1 3 2 -8.7699563365 0.0006661938
|
|
|
|
1 2 1 1 -5.8736116945 0.0000826560
|
|
1 2 2 1 -4.3857330449 0.0004764336
|
|
1 2 3 1 -4.3853560943 -0.0002603195
|
|
1 2 1 2 12.4648398939 0.0000000000
|
|
1 2 2 2 5.1447485565 -0.0004257100
|
|
1 2 3 2 5.1480357548 0.0003001333
|
|
|
|
2 2 1 1 -4.3846568031 0.0002454895
|
|
2 2 2 1 -8.7698438779 0.0006735392
|
|
2 2 3 1 -4.3847586061 -0.0000052860
|
|
2 2 1 2 5.1448816812 0.0004179449
|
|
2 2 2 2 10.2899595021 0.0000000000
|
|
2 2 3 2 5.1452062024 0.0002288447
|
|
|
|
3 2 1 1 -4.3859047260 -0.0003890441
|
|
3 2 2 1 -4.3854096169 0.0003247576
|
|
3 2 3 1 -8.7699087541 -0.0006741670
|
|
3 2 1 2 5.1445737729 -0.0003310649
|
|
3 2 2 2 5.1453318745 -0.0002302300
|
|
3 2 3 2 10.2904612062 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.5107649165 -0.0000008031
|
|
1 1 2 1 -0.0488098778 -0.0000274022
|
|
1 1 3 1 -0.0487941975 -0.0000031187
|
|
1 1 1 2 -0.3287044622 -0.0000041308
|
|
1 1 2 2 -0.0650929152 0.0000070933
|
|
1 1 3 2 -0.0649587166 -0.0000142103
|
|
|
|
2 1 1 1 -0.0488147968 0.0000275253
|
|
2 1 2 1 0.5107040527 0.0000006800
|
|
2 1 3 1 0.0488027800 0.0000163374
|
|
2 1 1 2 -0.0649414105 0.0000240562
|
|
2 1 2 2 -0.3285877359 0.0000327891
|
|
2 1 3 2 0.0649560159 -0.0000042209
|
|
|
|
3 1 1 1 -0.0488077081 0.0000044651
|
|
3 1 2 1 0.0487999093 -0.0000164742
|
|
3 1 3 1 0.5107677167 -0.0000005433
|
|
3 1 1 2 -0.0649455957 -0.0000191829
|
|
3 1 2 2 0.0650419569 -0.0000132001
|
|
3 1 3 2 -0.3287081036 -0.0000223207
|
|
|
|
1 2 1 1 -0.3286202782 0.0000073827
|
|
1 2 2 1 -0.0650140280 -0.0000261966
|
|
1 2 3 1 -0.0650234178 0.0000160426
|
|
1 2 1 2 0.5106775837 0.0000008374
|
|
1 2 2 2 -0.0488893514 -0.0000040374
|
|
1 2 3 2 -0.0487586758 0.0000079372
|
|
|
|
2 2 1 1 -0.0650186235 -0.0000056036
|
|
2 2 2 1 -0.3286693224 -0.0000361061
|
|
2 2 3 1 0.0649603241 0.0000113336
|
|
2 2 1 2 -0.0487283098 0.0000036888
|
|
2 2 2 2 0.5107705663 -0.0000004889
|
|
2 2 3 2 0.0487337380 -0.0000331325
|
|
|
|
3 2 1 1 -0.0650425054 0.0000115942
|
|
3 2 2 1 0.0650332610 0.0000067452
|
|
3 2 3 1 -0.3286302264 0.0000254478
|
|
3 2 1 2 -0.0487702926 -0.0000093257
|
|
3 2 2 2 0.0488951141 0.0000330703
|
|
3 2 3 2 0.5106368328 0.0000005510
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
1.765525E-03 1.765954E-03 4.325624E-03 6.070982E-03 6.251080E-03
|
|
6.251210E-03
|
|
Phonon energies in meV :
|
|
- 4.804238E+01 4.805404E+01 1.177062E+02 1.651998E+02 1.701005E+02
|
|
- 1.701041E+02
|
|
Phonon frequencies in cm-1 :
|
|
- 3.874880E+02 3.875820E+02 9.493647E+02 1.332427E+03 1.371954E+03
|
|
- 1.371982E+03
|
|
Phonon frequencies in Thz :
|
|
- 1.161660E+01 1.161942E+01 2.846124E+01 3.994514E+01 4.113013E+01
|
|
- 4.113098E+01
|
|
Phonon energies in Kelvin :
|
|
- 5.575081E+02 5.576434E+02 1.365922E+03 1.917062E+03 1.973933E+03
|
|
- 1.973973E+03
|
|
Components of second-order derivatives of the electronic energy, EIGR2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -4.8059741797E+00 0.0000000000E+00
|
|
1 1 2 1 -1.5121184219E+00 1.9165737836E-05
|
|
1 1 3 1 -1.5121356721E+00 -5.5742275863E-06
|
|
2 1 1 1 -1.5121184219E+00 -1.9165737836E-05
|
|
2 1 2 1 -3.0242673632E+00 0.0000000000E+00
|
|
2 1 3 1 -1.5121333726E+00 -4.0564703392E-06
|
|
3 1 1 1 -1.5121356721E+00 5.5742275862E-06
|
|
3 1 2 1 -1.5121333726E+00 4.0564703393E-06
|
|
3 1 3 1 -3.0242585016E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 3.8402975222E-09 0.0000000000E+00
|
|
1 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
|
|
================================================================================
|
|
|
|
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
|
|
Warning : the total shift must be computed through anaddb,
|
|
here, only the contribution of one q point is printed.
|
|
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
|
|
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39271 1.40208
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
|
|
29.91320 37.89256 37.89763 38.15260
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.00624 -0.08048 -0.07925 -0.06220 -0.08096 -0.08096 -0.08096 -0.02971
|
|
-0.00907 0.04577 0.04934 0.01375
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.16978 -2.18986 -2.15641 -1.69253 -2.20290 -2.20290 -2.20290 -0.80857
|
|
-0.24671 1.24545 1.34256 0.37421
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 25 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 25, }
|
|
dimensions: {natom: 2, nkpt: 85, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 22.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 21.
|
|
|
|
mkfilename : get1den/=0, take file _DEN from output of DATASET 24.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
|
|
- 6.00000 4.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 4.35103316
|
|
--- l ekb(1:nproj) -->
|
|
0 6.431505 0.400560
|
|
1 -4.185684 -0.892924
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file teph_tdep_legacy_4o_DS22_WFK.nc
|
|
|
|
================================================================================
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS25_EIG
|
|
Non-SCF case, kpt 1 ( 1.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.36E-15 7.49E-15 1.62E-14 8.30E-15 1.61E-14 1.28E-14 8.27E-15 1.03E-14
|
|
1.28E-14 9.29E-09 9.77E-07 3.31E-14
|
|
-4.0681E-01 3.9943E-01 3.9943E-01 3.9943E-01 6.0260E-01 6.0260E-01
|
|
6.0260E-01 9.1923E-01 1.0993E+00 1.3925E+00 1.3925E+00 1.4021E+00
|
|
Non-SCF case, kpt 2 ( 0.95833 0.00000 0.00000), residuals and eigenvalues=
|
|
4.11E-10 1.86E-09 5.04E-09 7.43E-09 9.10E-09 6.84E-10 4.54E-09 3.83E-09
|
|
3.87E-09 2.45E-09 2.01E-09 3.33E-09
|
|
-4.0500E-01 3.8623E-01 3.9601E-01 3.9601E-01 6.0702E-01 6.0702E-01
|
|
6.1115E-01 9.2022E-01 1.1024E+00 1.3442E+00 1.3442E+00 1.3946E+00
|
|
Non-SCF case, kpt 3 ( 0.91667 0.00000 0.00000), residuals and eigenvalues=
|
|
7.43E-09 9.42E-10 1.72E-09 2.15E-09 2.15E-09 6.63E-09 6.16E-09 5.30E-09
|
|
5.58E-09 5.02E-09 6.95E-09 2.22E-08
|
|
-3.9957E-01 3.5250E-01 3.8681E-01 3.8681E-01 6.1898E-01 6.1898E-01
|
|
6.3109E-01 9.2314E-01 1.1112E+00 1.2995E+00 1.2995E+00 1.3769E+00
|
|
Non-SCF case, kpt 4 ( 0.87500 0.00000 0.00000), residuals and eigenvalues=
|
|
5.55E-09 3.60E-09 4.62E-09 5.59E-09 3.52E-09 3.10E-09 3.16E-09 4.36E-09
|
|
2.92E-09 3.35E-09 3.20E-09 1.58E-09
|
|
-3.9054E-01 3.0738E-01 3.7401E-01 3.7401E-01 6.3566E-01 6.3566E-01
|
|
6.5402E-01 9.2786E-01 1.1235E+00 1.2639E+00 1.2639E+00 1.3576E+00
|
|
Non-SCF case, kpt 5 ( 0.83333 0.00000 0.00000), residuals and eigenvalues=
|
|
1.58E-09 5.35E-10 1.57E-09 8.20E-09 1.83E-09 3.70E-09 6.55E-09 2.72E-09
|
|
4.36E-10 5.43E-09 7.92E-09 4.74E-09
|
|
-3.7794E-01 2.5665E-01 3.5971E-01 3.5971E-01 6.5401E-01 6.5401E-01
|
|
6.7537E-01 9.3406E-01 1.1361E+00 1.2386E+00 1.2386E+00 1.3423E+00
|
|
Non-SCF case, kpt 6 ( 0.79167 0.00000 0.00000), residuals and eigenvalues=
|
|
5.42E-09 1.22E-09 1.49E-09 1.75E-09 2.71E-09 8.83E-09 9.89E-09 1.14E-09
|
|
8.34E-10 2.68E-09 7.11E-09 2.57E-09
|
|
-3.6179E-01 2.0345E-01 3.4542E-01 3.4542E-01 6.7142E-01 6.7142E-01
|
|
6.9347E-01 9.4124E-01 1.1464E+00 1.2247E+00 1.2247E+00 1.3338E+00
|
|
Non-SCF case, kpt 7 ( 0.75000 0.00000 0.00000), residuals and eigenvalues=
|
|
1.61E-09 2.02E-09 3.00E-09 1.07E-09 3.40E-09 2.63E-09 2.07E-09 2.67E-09
|
|
1.36E-09 1.97E-09 2.81E-09 1.98E-09
|
|
-3.4215E-01 1.4960E-01 3.3207E-01 3.3207E-01 6.8591E-01 6.8591E-01
|
|
7.0811E-01 9.4864E-01 1.1534E+00 1.2231E+00 1.2231E+00 1.3309E+00
|
|
Non-SCF case, kpt 8 ( 0.70833 0.00000 0.00000), residuals and eigenvalues=
|
|
5.53E-09 4.18E-09 4.12E-09 4.12E-09 4.04E-09 4.04E-09 1.48E-09 4.70E-09
|
|
1.37E-09 9.24E-09 9.24E-09 2.27E-09
|
|
-3.1913E-01 9.6340E-02 3.2023E-01 3.2023E-01 6.9648E-01 6.9648E-01
|
|
7.1960E-01 9.5540E-01 1.1588E+00 1.2336E+00 1.2336E+00 1.3298E+00
|
|
Non-SCF case, kpt 9 ( 0.66667 0.00000 0.00000), residuals and eigenvalues=
|
|
9.82E-10 1.49E-09 2.61E-09 2.61E-09 2.45E-09 2.45E-09 6.12E-10 2.19E-09
|
|
6.47E-09 1.59E-09 1.59E-09 5.80E-09
|
|
-2.9285E-01 4.4556E-02 3.1026E-01 3.1026E-01 7.0313E-01 7.0313E-01
|
|
7.2835E-01 9.6070E-01 1.1651E+00 1.2550E+00 1.2550E+00 1.3264E+00
|
|
Non-SCF case, kpt 10 ( 0.62500 0.00000 0.00000), residuals and eigenvalues=
|
|
3.43E-09 5.99E-09 1.17E-09 1.17E-09 9.27E-09 9.27E-09 3.72E-09 7.99E-09
|
|
2.21E-09 3.96E-09 3.96E-09 9.27E-10
|
|
-2.6362E-01 -4.9704E-03 3.0236E-01 3.0236E-01 7.0660E-01 7.0660E-01
|
|
7.3482E-01 9.6426E-01 1.1740E+00 1.2844E+00 1.2844E+00 1.3188E+00
|
|
Non-SCF case, kpt 11 ( 0.58333 0.00000 0.00000), residuals and eigenvalues=
|
|
6.41E-09 1.10E-09 9.51E-09 9.51E-09 1.00E-09 1.00E-09 3.79E-09 1.56E-09
|
|
1.56E-09 3.81E-09 4.46E-09 4.46E-09
|
|
-2.3215E-01 -5.1166E-02 2.9666E-01 2.9666E-01 7.0803E-01 7.0803E-01
|
|
7.3925E-01 9.6619E-01 1.1849E+00 1.3079E+00 1.3170E+00 1.3170E+00
|
|
Non-SCF case, kpt 12 ( 0.54167 0.00000 0.00000), residuals and eigenvalues=
|
|
9.65E-09 1.43E-09 7.19E-09 7.19E-09 3.93E-09 3.93E-09 3.29E-09 2.99E-09
|
|
1.71E-09 3.73E-09 1.37E-09 1.37E-09
|
|
-2.0096E-01 -9.1268E-02 2.9321E-01 2.9321E-01 7.0843E-01 7.0843E-01
|
|
7.4185E-01 9.6702E-01 1.1952E+00 1.2972E+00 1.3447E+00 1.3447E+00
|
|
Non-SCF case, kpt 13 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
4.46E-15 5.98E-15 1.02E-14 1.12E-14 1.10E-14 1.00E-14 6.12E-15 1.57E-14
|
|
1.27E-14 1.37E-14 2.23E-14 3.85E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
Non-SCF case, kpt 14 ( 0.50000 0.03571 0.03571), residuals and eigenvalues=
|
|
4.41E-04 3.60E-04 2.51E-03 2.71E-03 2.87E-03 1.75E-03 1.79E-03 2.74E-03
|
|
5.03E-04 1.33E-03 1.21E-03 2.12E-03
|
|
-1.8894E-01 -1.0312E-01 2.8578E-01 2.9162E-01 7.0813E-01 7.1107E-01
|
|
7.4622E-01 9.6810E-01 1.1934E+00 1.2947E+00 1.3421E+00 1.3626E+00
|
|
prteigrs : nnsclo,ikpt= 1 14 max resid (excl. the buffer)= 2.87412E-03
|
|
Non-SCF case, kpt 15 ( 0.50000 0.07143 0.07143), residuals and eigenvalues=
|
|
6.54E-04 5.25E-04 7.43E-03 1.25E-02 1.21E-02 6.24E-03 6.42E-03 1.05E-02
|
|
7.38E-04 4.04E-03 3.14E-03 9.42E-03
|
|
-2.0084E-01 -8.1851E-02 2.6797E-01 2.9040E-01 7.0601E-01 7.1851E-01
|
|
7.5745E-01 9.6946E-01 1.1775E+00 1.2995E+00 1.3079E+00 1.3825E+00
|
|
prteigrs : nnsclo,ikpt= 1 15 max resid (excl. the buffer)= 1.24737E-02
|
|
Non-SCF case, kpt 16 ( 0.50000 0.10714 0.10714), residuals and eigenvalues=
|
|
9.00E-04 2.21E-03 1.80E-02 2.63E-02 2.58E-02 1.41E-02 1.44E-02 2.32E-02
|
|
3.52E-03 9.07E-03 8.81E-03 2.09E-02
|
|
-2.1311E-01 -5.3975E-02 2.4118E-01 2.8868E-01 7.0229E-01 7.2980E-01
|
|
7.7592E-01 9.6917E-01 1.1580E+00 1.2663E+00 1.3044E+00 1.4168E+00
|
|
prteigrs : nnsclo,ikpt= 1 16 max resid (excl. the buffer)= 2.62789E-02
|
|
Non-SCF case, kpt 17 ( 0.50000 0.14286 0.14286), residuals and eigenvalues=
|
|
1.43E-03 4.00E-03 2.93E-02 4.94E-02 4.66E-02 2.51E-02 2.56E-02 4.12E-02
|
|
7.02E-03 1.58E-02 1.50E-02 3.91E-02
|
|
-2.2360E-01 -2.2147E-02 2.0843E-01 2.8679E-01 6.9767E-01 7.4333E-01
|
|
7.9939E-01 9.6294E-01 1.1398E+00 1.2258E+00 1.3081E+00 1.4643E+00
|
|
prteigrs : nnsclo,ikpt= 1 17 max resid (excl. the buffer)= 4.94094E-02
|
|
Non-SCF case, kpt 18 ( 0.50000 0.17857 0.17857), residuals and eigenvalues=
|
|
1.60E-03 8.26E-03 4.74E-02 7.33E-02 6.76E-02 3.75E-02 3.87E-02 6.15E-02
|
|
1.32E-02 2.81E-02 6.42E-02 2.37E-02
|
|
-2.3131E-01 1.2588E-02 1.7231E-01 2.8517E-01 6.9441E-01 7.5651E-01
|
|
8.2512E-01 9.5060E-01 1.1263E+00 1.1924E+00 1.3116E+00 1.5265E+00
|
|
prteigrs : nnsclo,ikpt= 1 18 max resid (excl. the buffer)= 7.33086E-02
|
|
Non-SCF case, kpt 19 ( 0.50000 0.21429 0.21429), residuals and eigenvalues=
|
|
1.77E-03 1.23E-02 6.45E-02 1.09E-01 9.79E-02 5.52E-02 5.36E-02 8.93E-02
|
|
2.11E-02 4.08E-02 9.65E-02 3.42E-02
|
|
-2.3608E-01 4.8363E-02 1.3598E-01 2.8407E-01 6.9201E-01 7.6656E-01
|
|
8.4980E-01 9.3409E-01 1.1187E+00 1.1701E+00 1.3137E+00 1.5965E+00
|
|
prteigrs : nnsclo,ikpt= 1 19 max resid (excl. the buffer)= 1.08918E-01
|
|
Non-SCF case, kpt 20 ( 0.50000 0.25000 0.25000), residuals and eigenvalues=
|
|
4.48E-02 3.66E-02 5.19E-02 3.25E-02 3.84E-02 4.45E-02 2.11E-02 2.43E-02
|
|
3.51E-02 4.53E-02 7.80E-02 6.08E-02
|
|
-2.3678E-01 7.4331E-02 1.0810E-01 2.8373E-01 6.8919E-01 7.7055E-01
|
|
8.6322E-01 9.2308E-01 1.1161E+00 1.1661E+00 1.3160E+00 1.6327E+00
|
|
prteigrs : nnsclo,ikpt= 1 20 max resid (excl. the buffer)= 5.18580E-02
|
|
Non-SCF case, kpt 21 ( 0.50000 0.28571 0.28571), residuals and eigenvalues=
|
|
3.30E-02 2.66E-02 3.89E-02 2.37E-02 2.71E-02 3.14E-02 2.01E-02 1.94E-02
|
|
2.20E-02 3.13E-02 5.37E-02 4.67E-02
|
|
-2.3560E-01 4.8501E-02 1.3396E-01 2.8413E-01 6.9008E-01 7.6677E-01
|
|
8.4972E-01 9.3364E-01 1.1184E+00 1.1701E+00 1.3136E+00 1.5828E+00
|
|
prteigrs : nnsclo,ikpt= 1 21 max resid (excl. the buffer)= 3.89114E-02
|
|
Non-SCF case, kpt 22 ( 0.50000 0.32143 0.32143), residuals and eigenvalues=
|
|
2.32E-02 1.86E-02 2.74E-02 1.67E-02 1.94E-02 2.10E-02 1.43E-02 1.33E-02
|
|
1.59E-02 2.28E-02 3.54E-02 3.16E-02
|
|
-2.3107E-01 1.2531E-02 1.7128E-01 2.8518E-01 6.9284E-01 7.5676E-01
|
|
8.2520E-01 9.4971E-01 1.1264E+00 1.1923E+00 1.3119E+00 1.5202E+00
|
|
prteigrs : nnsclo,ikpt= 1 22 max resid (excl. the buffer)= 2.73666E-02
|
|
Non-SCF case, kpt 23 ( 0.50000 0.35714 0.35714), residuals and eigenvalues=
|
|
1.48E-02 1.17E-02 1.75E-02 1.02E-02 1.14E-02 1.28E-02 1.05E-02 9.47E-03
|
|
9.16E-03 1.34E-02 1.98E-02 1.87E-02
|
|
-2.2345E-01 -2.2121E-02 2.0789E-01 2.8681E-01 6.9708E-01 7.4340E-01
|
|
7.9940E-01 9.6249E-01 1.1398E+00 1.2258E+00 1.3084E+00 1.4626E+00
|
|
prteigrs : nnsclo,ikpt= 1 23 max resid (excl. the buffer)= 1.75121E-02
|
|
Non-SCF case, kpt 24 ( 0.50000 0.39286 0.39286), residuals and eigenvalues=
|
|
8.36E-03 6.53E-03 9.97E-03 5.65E-03 5.78E-03 7.10E-03 6.39E-03 6.48E-03
|
|
4.98E-03 7.13E-03 9.25E-03 9.40E-03
|
|
-2.1309E-01 -5.4007E-02 2.4099E-01 2.8868E-01 7.0190E-01 7.2985E-01
|
|
7.7593E-01 9.6869E-01 1.1580E+00 1.2662E+00 1.3043E+00 1.4160E+00
|
|
prteigrs : nnsclo,ikpt= 1 24 max resid (excl. the buffer)= 9.96755E-03
|
|
Non-SCF case, kpt 25 ( 0.50000 0.42857 0.42857), residuals and eigenvalues=
|
|
3.78E-03 2.89E-03 5.24E-03 2.91E-03 3.03E-03 3.24E-03 3.51E-03 4.03E-03
|
|
2.32E-03 3.37E-03 3.45E-03 4.31E-03
|
|
-2.0083E-01 -8.1846E-02 2.6792E-01 2.9040E-01 7.0600E-01 7.1852E-01
|
|
7.5745E-01 9.6946E-01 1.1775E+00 1.2995E+00 1.3079E+00 1.3824E+00
|
|
prteigrs : nnsclo,ikpt= 1 25 max resid (excl. the buffer)= 5.24045E-03
|
|
Non-SCF case, kpt 26 ( 0.50000 0.46429 0.46429), residuals and eigenvalues=
|
|
9.58E-04 7.23E-04 1.47E-03 8.15E-04 9.28E-04 8.27E-04 9.76E-04 1.12E-03
|
|
6.15E-04 9.06E-04 7.86E-04 1.04E-03
|
|
-1.8895E-01 -1.0312E-01 2.8578E-01 2.9162E-01 7.0812E-01 7.1107E-01
|
|
7.4622E-01 9.6803E-01 1.1934E+00 1.2947E+00 1.3421E+00 1.3626E+00
|
|
prteigrs : nnsclo,ikpt= 1 26 max resid (excl. the buffer)= 1.47113E-03
|
|
Non-SCF case, kpt 27 ( 0.50000 0.50000 0.50000), residuals and eigenvalues=
|
|
3.62E-15 4.70E-15 8.97E-15 1.05E-14 8.35E-15 7.14E-15 9.66E-15 1.57E-14
|
|
1.50E-14 1.03E-14 1.78E-14 2.04E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
Non-SCF case, kpt 28 ( 0.53571 0.50000 0.53571), residuals and eigenvalues=
|
|
1.11E-03 7.28E-04 1.18E-03 4.28E-03 3.55E-03 1.14E-03 1.95E-03 2.87E-03
|
|
6.47E-04 1.55E-03 3.53E-04 3.01E-03
|
|
-1.8895E-01 -1.0312E-01 2.8578E-01 2.9162E-01 7.0812E-01 7.1107E-01
|
|
7.4622E-01 9.6802E-01 1.1934E+00 1.2947E+00 1.3421E+00 1.3626E+00
|
|
prteigrs : nnsclo,ikpt= 1 28 max resid (excl. the buffer)= 4.27820E-03
|
|
Non-SCF case, kpt 29 ( 0.57143 0.50000 0.57143), residuals and eigenvalues=
|
|
4.23E-03 2.91E-03 6.19E-03 1.06E-02 5.55E-03 9.79E-03 5.49E-03 8.45E-03
|
|
2.52E-03 5.20E-03 8.74E-03 3.88E-03
|
|
-2.0077E-01 -8.1833E-02 2.6792E-01 2.9040E-01 7.0604E-01 7.1851E-01
|
|
7.5745E-01 9.6998E-01 1.1775E+00 1.2995E+00 1.3079E+00 1.3825E+00
|
|
prteigrs : nnsclo,ikpt= 1 29 max resid (excl. the buffer)= 1.06037E-02
|
|
Non-SCF case, kpt 30 ( 0.60714 0.50000 0.60714), residuals and eigenvalues=
|
|
9.52E-03 6.59E-03 1.26E-02 2.54E-02 1.25E-02 2.26E-02 1.22E-02 1.95E-02
|
|
5.33E-03 1.16E-02 2.04E-02 1.01E-02
|
|
-2.1298E-01 -5.3956E-02 2.4101E-01 2.8868E-01 7.0203E-01 7.2988E-01
|
|
7.7596E-01 9.6972E-01 1.1581E+00 1.2661E+00 1.3044E+00 1.4160E+00
|
|
prteigrs : nnsclo,ikpt= 1 30 max resid (excl. the buffer)= 2.54021E-02
|
|
Non-SCF case, kpt 31 ( 0.64286 0.50000 0.64286), residuals and eigenvalues=
|
|
1.70E-02 1.19E-02 2.26E-02 4.25E-02 3.08E-02 3.70E-02 1.85E-02 3.04E-02
|
|
9.60E-03 2.10E-02 3.48E-02 2.29E-02
|
|
-2.2296E-01 -2.1864E-02 2.0808E-01 2.8683E-01 6.9788E-01 7.4342E-01
|
|
7.9947E-01 9.6678E-01 1.1404E+00 1.2255E+00 1.3082E+00 1.4624E+00
|
|
prteigrs : nnsclo,ikpt= 1 31 max resid (excl. the buffer)= 4.25481E-02
|
|
Non-SCF case, kpt 32 ( 0.67857 0.50000 0.67857), residuals and eigenvalues=
|
|
2.65E-02 1.87E-02 3.28E-02 6.83E-02 4.80E-02 5.84E-02 2.76E-02 4.89E-02
|
|
1.47E-02 3.24E-02 5.55E-02 3.86E-02
|
|
-2.3041E-01 1.3081E-02 1.7192E-01 2.8525E-01 6.9418E-01 7.5696E-01
|
|
8.2546E-01 9.5530E-01 1.1280E+00 1.1917E+00 1.3110E+00 1.5197E+00
|
|
prteigrs : nnsclo,ikpt= 1 32 max resid (excl. the buffer)= 6.82794E-02
|
|
Non-SCF case, kpt 33 ( 0.71429 0.50000 0.71429), residuals and eigenvalues=
|
|
3.80E-02 2.69E-02 4.50E-02 9.51E-02 8.09E-02 7.57E-02 4.02E-02 5.86E-02
|
|
2.30E-02 4.80E-02 7.74E-02 6.17E-02
|
|
-2.3411E-01 4.9439E-02 1.3585E-01 2.8428E-01 6.9353E-01 7.6692E-01
|
|
8.5070E-01 9.4091E-01 1.1230E+00 1.1692E+00 1.3128E+00 1.5832E+00
|
|
prteigrs : nnsclo,ikpt= 1 33 max resid (excl. the buffer)= 9.51301E-02
|
|
Non-SCF case, kpt 34 ( 0.75000 0.50000 0.75000), residuals and eigenvalues=
|
|
5.16E-02 3.68E-02 5.79E-02 1.31E-01 1.10E-01 1.03E-01 5.18E-02 8.26E-02
|
|
3.15E-02 6.49E-02 1.04E-01 8.36E-02
|
|
-2.3501E-01 7.5840E-02 1.1221E-01 2.8403E-01 6.9386E-01 7.7133E-01
|
|
8.6786E-01 9.2845E-01 1.1238E+00 1.1620E+00 1.3141E+00 1.6445E+00
|
|
prteigrs : nnsclo,ikpt= 1 34 max resid (excl. the buffer)= 1.30780E-01
|
|
Non-SCF case, kpt 35 ( 0.77500 0.47500 0.75000), residuals and eigenvalues=
|
|
5.42E-03 5.81E-02 1.13E-01 1.60E-01 1.68E-01 1.21E-01 7.80E-02 7.63E-02
|
|
5.10E-02 1.75E-02 9.52E-02 6.86E-02
|
|
-2.1919E-01 4.5283E-02 1.1095E-01 2.8284E-01 6.9018E-01 7.8668E-01
|
|
8.7917E-01 9.3964E-01 1.0985E+00 1.1833E+00 1.3193E+00 1.6251E+00
|
|
prteigrs : nnsclo,ikpt= 1 35 max resid (excl. the buffer)= 1.67571E-01
|
|
Non-SCF case, kpt 36 ( 0.80000 0.45000 0.75000), residuals and eigenvalues=
|
|
7.86E-03 6.12E-02 9.02E-02 1.84E-01 1.71E-01 1.23E-01 6.98E-02 8.03E-02
|
|
4.73E-02 1.32E-02 8.23E-02 5.38E-02
|
|
-1.9829E-01 8.9682E-03 1.2458E-01 2.6669E-01 6.9207E-01 7.8684E-01
|
|
8.8734E-01 9.4635E-01 1.0842E+00 1.2165E+00 1.3255E+00 1.5878E+00
|
|
prteigrs : nnsclo,ikpt= 1 36 max resid (excl. the buffer)= 1.84418E-01
|
|
Non-SCF case, kpt 37 ( 0.82500 0.42500 0.75000), residuals and eigenvalues=
|
|
1.24E-02 5.83E-02 7.42E-02 2.18E-01 1.74E-01 1.36E-01 5.53E-02 8.23E-02
|
|
4.86E-02 2.47E-02 6.35E-02 4.17E-02
|
|
-1.7488E-01 -2.6410E-02 1.3963E-01 2.4932E-01 6.9399E-01 7.7675E-01
|
|
8.9316E-01 9.5191E-01 1.0820E+00 1.2535E+00 1.3349E+00 1.5383E+00
|
|
prteigrs : nnsclo,ikpt= 1 37 max resid (excl. the buffer)= 2.18084E-01
|
|
Non-SCF case, kpt 38 ( 0.85000 0.40000 0.75000), residuals and eigenvalues=
|
|
2.02E-02 5.73E-02 6.01E-02 2.54E-01 1.78E-01 1.51E-01 4.16E-02 8.36E-02
|
|
6.02E-02 4.86E-02 4.31E-02 5.42E-02
|
|
-1.5176E-01 -5.5981E-02 1.5418E-01 2.3405E-01 6.9938E-01 7.6302E-01
|
|
8.9610E-01 9.5387E-01 1.0843E+00 1.2812E+00 1.3560E+00 1.5064E+00
|
|
prteigrs : nnsclo,ikpt= 1 38 max resid (excl. the buffer)= 2.53928E-01
|
|
Non-SCF case, kpt 39 ( 0.87500 0.37500 0.75000), residuals and eigenvalues=
|
|
7.00E-02 6.75E-02 1.24E-01 1.34E-01 1.42E-01 1.47E-01 1.25E-01 2.80E-02
|
|
7.76E-02 7.48E-02 1.17E-01 9.56E-02
|
|
-1.3713E-01 -7.0374E-02 1.6291E-01 2.2467E-01 7.0285E-01 7.5911E-01
|
|
8.9478E-01 9.6949E-01 1.0716E+00 1.2904E+00 1.3954E+00 1.4872E+00
|
|
prteigrs : nnsclo,ikpt= 1 39 max resid (excl. the buffer)= 1.46626E-01
|
|
Non-SCF case, kpt 40 ( 0.88889 0.38889 0.72222), residuals and eigenvalues=
|
|
5.50E-02 5.41E-02 1.01E-01 1.03E-01 1.12E-01 1.13E-01 9.99E-02 2.10E-02
|
|
6.20E-02 5.99E-02 1.05E-01 8.29E-02
|
|
-1.3481E-01 -5.6579E-02 1.4119E-01 2.0676E-01 6.8848E-01 7.8561E-01
|
|
9.0736E-01 9.4697E-01 1.0699E+00 1.2842E+00 1.3995E+00 1.5209E+00
|
|
prteigrs : nnsclo,ikpt= 1 40 max resid (excl. the buffer)= 1.12683E-01
|
|
Non-SCF case, kpt 41 ( 0.90278 0.40278 0.69444), residuals and eigenvalues=
|
|
4.19E-02 4.22E-02 8.04E-02 7.54E-02 8.60E-02 8.40E-02 7.85E-02 1.53E-02
|
|
4.82E-02 4.68E-02 9.32E-02 7.21E-02
|
|
-1.3456E-01 -3.6268E-02 1.1776E-01 1.9217E-01 6.6457E-01 8.2244E-01
|
|
8.7716E-01 9.4751E-01 1.0906E+00 1.2784E+00 1.4092E+00 1.5606E+00
|
|
prteigrs : nnsclo,ikpt= 1 41 max resid (excl. the buffer)= 8.59882E-02
|
|
Non-SCF case, kpt 42 ( 0.91667 0.41667 0.66667), residuals and eigenvalues=
|
|
3.10E-02 3.05E-02 5.54E-02 6.27E-02 6.25E-02 6.57E-02 5.17E-02 1.77E-02
|
|
3.46E-02 3.44E-02 7.03E-02 5.42E-02
|
|
-1.3334E-01 -1.4787E-02 9.6505E-02 1.8127E-01 6.4064E-01 8.0646E-01
|
|
8.8175E-01 9.6495E-01 1.1172E+00 1.2723E+00 1.4226E+00 1.5957E+00
|
|
prteigrs : nnsclo,ikpt= 1 42 max resid (excl. the buffer)= 6.57409E-02
|
|
Non-SCF case, kpt 43 ( 0.93056 0.43056 0.63889), residuals and eigenvalues=
|
|
2.15E-02 2.14E-02 4.13E-02 4.00E-02 4.41E-02 4.38E-02 3.64E-02 1.19E-02
|
|
2.45E-02 2.43E-02 5.48E-02 4.47E-02
|
|
-1.3057E-01 -6.9504E-04 8.4247E-02 1.7280E-01 6.1855E-01 7.5050E-01
|
|
9.2124E-01 9.8018E-01 1.1466E+00 1.2684E+00 1.4457E+00 1.6216E+00
|
|
prteigrs : nnsclo,ikpt= 1 43 max resid (excl. the buffer)= 4.41084E-02
|
|
Non-SCF case, kpt 44 ( 0.94444 0.44444 0.61111), residuals and eigenvalues=
|
|
1.37E-02 1.41E-02 2.98E-02 2.29E-02 2.97E-02 2.70E-02 2.46E-02 7.17E-03
|
|
1.64E-02 1.62E-02 3.92E-02 3.38E-02
|
|
-1.2525E-01 -4.1512E-03 9.1407E-02 1.6661E-01 5.9955E-01 6.9548E-01
|
|
9.5847E-01 9.9463E-01 1.1763E+00 1.2651E+00 1.4753E+00 1.6313E+00
|
|
prteigrs : nnsclo,ikpt= 1 44 max resid (excl. the buffer)= 2.98330E-02
|
|
Non-SCF case, kpt 45 ( 0.95833 0.45833 0.58333), residuals and eigenvalues=
|
|
7.88E-03 7.70E-03 1.34E-02 1.64E-02 1.57E-02 1.67E-02 1.06E-02 5.69E-03
|
|
1.03E-02 1.04E-02 1.85E-02 1.92E-02
|
|
-1.1718E-01 -2.0350E-02 1.1193E-01 1.6222E-01 5.8427E-01 6.4625E-01
|
|
9.8899E-01 1.0073E+00 1.2061E+00 1.2624E+00 1.5099E+00 1.6235E+00
|
|
prteigrs : nnsclo,ikpt= 1 45 max resid (excl. the buffer)= 1.66978E-02
|
|
Non-SCF case, kpt 46 ( 0.97222 0.47222 0.55556), residuals and eigenvalues=
|
|
3.43E-03 3.55E-03 8.07E-03 5.33E-03 7.70E-03 6.83E-03 4.93E-03 2.36E-03
|
|
4.77E-03 4.73E-03 9.47E-03 8.73E-03
|
|
-1.0649E-01 -4.0088E-02 1.3416E-01 1.5929E-01 5.7317E-01 6.0601E-01
|
|
1.0109E+00 1.0180E+00 1.2317E+00 1.2607E+00 1.5481E+00 1.6117E+00
|
|
prteigrs : nnsclo,ikpt= 1 46 max resid (excl. the buffer)= 8.07200E-03
|
|
Non-SCF case, kpt 47 ( 0.98611 0.48611 0.52778), residuals and eigenvalues=
|
|
1.03E-03 9.15E-04 4.74E-04 3.70E-03 1.81E-03 2.66E-03 6.27E-04 1.20E-03
|
|
1.56E-03 1.60E-03 1.00E-03 3.72E-03
|
|
-9.3172E-02 -5.9535E-02 1.5084E-01 1.5761E-01 5.6680E-01 5.7875E-01
|
|
1.0237E+00 1.0252E+00 1.2507E+00 1.2598E+00 1.5813E+00 1.6003E+00
|
|
prteigrs : nnsclo,ikpt= 1 47 max resid (excl. the buffer)= 3.69506E-03
|
|
Non-SCF case, kpt 48 ( 1.00000 0.50000 0.50000), residuals and eigenvalues=
|
|
4.10E-15 5.55E-15 7.37E-15 7.24E-15 5.63E-15 1.12E-14 1.15E-14 9.97E-15
|
|
1.36E-14 1.27E-14 2.05E-13 7.35E-14
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
Non-SCF case, kpt 49 ( 0.97500 0.50000 0.52500), residuals and eigenvalues=
|
|
3.87E-04 4.92E-04 1.35E-03 1.35E-03 1.44E-03 1.41E-03 5.63E-04 5.65E-04
|
|
1.02E-03 9.91E-04 1.71E-03 1.70E-03
|
|
-1.0669E-01 -4.6100E-02 1.5577E-01 1.5600E-01 5.6289E-01 5.8016E-01
|
|
1.0227E+00 1.0239E+00 1.2517E+00 1.2601E+00 1.5939E+00 1.5956E+00
|
|
prteigrs : nnsclo,ikpt= 1 49 max resid (excl. the buffer)= 1.44013E-03
|
|
Non-SCF case, kpt 50 ( 0.95000 0.50000 0.55000), residuals and eigenvalues=
|
|
1.37E-03 1.68E-03 5.36E-03 5.36E-03 5.81E-03 5.62E-03 1.71E-03 1.74E-03
|
|
3.84E-03 3.64E-03 6.52E-03 6.37E-03
|
|
-1.3344E-01 -1.3545E-02 1.5185E-01 1.5371E-01 5.6812E-01 6.0228E-01
|
|
1.0055E+00 1.0139E+00 1.2434E+00 1.2536E+00 1.5847E+00 1.5975E+00
|
|
prteigrs : nnsclo,ikpt= 1 50 max resid (excl. the buffer)= 5.80953E-03
|
|
Non-SCF case, kpt 51 ( 0.92500 0.50000 0.57500), residuals and eigenvalues=
|
|
2.44E-03 3.75E-03 1.20E-02 1.20E-02 1.29E-02 1.22E-02 3.23E-03 3.36E-03
|
|
7.82E-03 7.83E-03 1.26E-02 1.20E-02
|
|
-1.5735E-01 1.8733E-02 1.4571E-01 1.5240E-01 5.8182E-01 6.3228E-01
|
|
9.7511E-01 1.0001E+00 1.2381E+00 1.2397E+00 1.5640E+00 1.6022E+00
|
|
prteigrs : nnsclo,ikpt= 1 51 max resid (excl. the buffer)= 1.29304E-02
|
|
Non-SCF case, kpt 52 ( 0.90000 0.50000 0.60000), residuals and eigenvalues=
|
|
3.81E-03 7.59E-03 2.12E-02 2.12E-02 2.34E-02 2.12E-02 6.77E-03 6.91E-03
|
|
1.19E-02 1.15E-02 1.91E-02 1.83E-02
|
|
-1.7824E-01 4.7381E-02 1.3819E-01 1.5596E-01 6.0282E-01 6.6880E-01
|
|
9.3408E-01 9.8380E-01 1.2202E+00 1.2352E+00 1.5305E+00 1.6086E+00
|
|
prteigrs : nnsclo,ikpt= 1 52 max resid (excl. the buffer)= 2.33575E-02
|
|
Non-SCF case, kpt 53 ( 0.87500 0.50000 0.62500), residuals and eigenvalues=
|
|
4.94E-03 1.36E-02 3.29E-02 3.29E-02 3.79E-02 3.21E-02 1.25E-02 1.22E-02
|
|
1.49E-02 1.26E-02 2.51E-02 2.14E-02
|
|
-1.9598E-01 6.6987E-02 1.3026E-01 1.6983E-01 6.2984E-01 7.0974E-01
|
|
8.8784E-01 9.6527E-01 1.1972E+00 1.2316E+00 1.4856E+00 1.6158E+00
|
|
prteigrs : nnsclo,ikpt= 1 53 max resid (excl. the buffer)= 3.78757E-02
|
|
Non-SCF case, kpt 54 ( 0.85000 0.50000 0.65000), residuals and eigenvalues=
|
|
6.65E-03 1.84E-02 4.79E-02 4.79E-02 5.51E-02 4.64E-02 2.04E-02 1.94E-02
|
|
1.94E-02 1.59E-02 3.72E-02 3.14E-02
|
|
-2.1069E-01 7.5371E-02 1.2270E-01 1.9603E-01 6.6083E-01 7.5026E-01
|
|
8.4573E-01 9.4446E-01 1.1736E+00 1.2263E+00 1.4341E+00 1.6236E+00
|
|
prteigrs : nnsclo,ikpt= 1 54 max resid (excl. the buffer)= 5.50997E-02
|
|
Non-SCF case, kpt 55 ( 0.82500 0.50000 0.67500), residuals and eigenvalues=
|
|
5.74E-03 2.69E-02 6.48E-02 6.48E-02 7.91E-02 6.05E-02 3.24E-02 2.92E-02
|
|
2.18E-02 1.11E-02 4.34E-02 3.35E-02
|
|
-2.2214E-01 7.6831E-02 1.1652E-01 2.2776E-01 6.9525E-01 7.6000E-01
|
|
8.3746E-01 9.2167E-01 1.1499E+00 1.2160E+00 1.3825E+00 1.6303E+00
|
|
prteigrs : nnsclo,ikpt= 1 55 max resid (excl. the buffer)= 7.90839E-02
|
|
Non-SCF case, kpt 56 ( 0.80000 0.50000 0.70000), residuals and eigenvalues=
|
|
4.41E-03 3.84E-02 8.39E-02 8.39E-02 1.07E-01 7.51E-02 4.95E-02 4.20E-02
|
|
2.97E-02 8.36E-03 6.24E-02 4.69E-02
|
|
-2.3047E-01 7.5984E-02 1.1248E-01 2.5881E-01 7.2938E-01 7.3363E-01
|
|
8.7402E-01 8.9746E-01 1.1310E+00 1.2005E+00 1.3428E+00 1.6387E+00
|
|
prteigrs : nnsclo,ikpt= 1 56 max resid (excl. the buffer)= 1.06980E-01
|
|
Non-SCF case, kpt 57 ( 0.77500 0.50000 0.72500), residuals and eigenvalues=
|
|
4.81E-03 4.71E-02 1.09E-01 1.09E-01 1.35E-01 9.64E-02 6.67E-02 5.57E-02
|
|
4.18E-02 1.49E-02 8.24E-02 6.33E-02
|
|
-2.3554E-01 7.4696E-02 1.0934E-01 2.8366E-01 7.0551E-01 7.6026E-01
|
|
8.7439E-01 9.1456E-01 1.1200E+00 1.1773E+00 1.3203E+00 1.6412E+00
|
|
prteigrs : nnsclo,ikpt= 1 57 max resid (excl. the buffer)= 1.35445E-01
|
|
Non-SCF case, kpt 58 ( 0.75000 0.50000 0.75000), residuals and eigenvalues=
|
|
5.16E-02 3.68E-02 5.79E-02 1.31E-01 1.10E-01 1.03E-01 5.18E-02 8.26E-02
|
|
3.15E-02 6.49E-02 1.04E-01 8.36E-02
|
|
-2.3501E-01 7.5840E-02 1.1221E-01 2.8403E-01 6.9386E-01 7.7133E-01
|
|
8.6786E-01 9.2845E-01 1.1238E+00 1.1620E+00 1.3141E+00 1.6445E+00
|
|
prteigrs : nnsclo,ikpt= 1 58 max resid (excl. the buffer)= 1.30780E-01
|
|
Non-SCF case, kpt 59 ( 0.78571 0.50000 0.78571), residuals and eigenvalues=
|
|
3.48E-03 6.41E-02 1.38E-01 1.79E-01 1.65E-01 1.09E-01 5.60E-02 1.99E-01
|
|
5.16E-02 2.18E-02 1.17E-01 6.55E-02
|
|
-2.3541E-01 5.1568E-02 1.4058E-01 3.1704E-01 7.2055E-01 7.8512E-01
|
|
8.5455E-01 9.4385E-01 1.1198E+00 1.1746E+00 1.3599E+00 1.5877E+00
|
|
prteigrs : nnsclo,ikpt= 1 59 max resid (excl. the buffer)= 1.98995E-01
|
|
Non-SCF case, kpt 60 ( 0.82143 0.50000 0.82143), residuals and eigenvalues=
|
|
3.79E-03 6.71E-02 1.23E-01 2.11E-01 1.76E-01 1.15E-01 6.46E-02 2.03E-01
|
|
5.67E-02 2.53E-02 1.16E-01 6.78E-02
|
|
-2.3058E-01 1.5771E-02 1.8130E-01 3.1119E-01 7.1481E-01 7.8636E-01
|
|
8.3345E-01 9.5988E-01 1.1281E+00 1.1988E+00 1.3453E+00 1.5317E+00
|
|
prteigrs : nnsclo,ikpt= 1 60 max resid (excl. the buffer)= 2.11097E-01
|
|
Non-SCF case, kpt 61 ( 0.85714 0.50000 0.85714), residuals and eigenvalues=
|
|
4.31E-03 7.38E-02 1.14E-01 2.49E-01 1.93E-01 1.25E-01 7.97E-02 2.10E-01
|
|
6.49E-02 3.14E-02 1.17E-01 6.84E-02
|
|
-2.2268E-01 -1.7669E-02 2.2083E-01 3.0949E-01 7.1492E-01 7.7770E-01
|
|
8.1094E-01 9.7161E-01 1.1424E+00 1.2356E+00 1.3370E+00 1.4813E+00
|
|
prteigrs : nnsclo,ikpt= 1 61 max resid (excl. the buffer)= 2.49243E-01
|
|
Non-SCF case, kpt 62 ( 0.89286 0.50000 0.89286), residuals and eigenvalues=
|
|
5.05E-03 8.29E-02 1.11E-01 2.93E-01 2.12E-01 1.39E-01 1.01E-01 2.17E-01
|
|
7.59E-02 3.98E-02 1.20E-01 7.18E-02
|
|
-2.1197E-01 -4.7974E-02 2.5636E-01 3.1037E-01 7.1693E-01 7.6649E-01
|
|
7.9016E-01 9.7743E-01 1.1619E+00 1.2788E+00 1.3321E+00 1.4431E+00
|
|
prteigrs : nnsclo,ikpt= 1 62 max resid (excl. the buffer)= 2.92857E-01
|
|
Non-SCF case, kpt 63 ( 0.92857 0.50000 0.92857), residuals and eigenvalues=
|
|
6.06E-03 9.44E-02 1.14E-01 3.42E-01 2.37E-01 1.56E-01 1.28E-01 2.26E-01
|
|
8.90E-02 5.00E-02 1.27E-01 7.86E-02
|
|
-1.9905E-01 -7.4030E-02 2.8258E-01 3.1576E-01 7.1887E-01 7.5746E-01
|
|
7.7298E-01 9.7841E-01 1.1838E+00 1.3056E+00 1.3452E+00 1.4211E+00
|
|
prteigrs : nnsclo,ikpt= 1 63 max resid (excl. the buffer)= 3.41670E-01
|
|
Non-SCF case, kpt 64 ( 0.96429 0.50000 0.96429), residuals and eigenvalues=
|
|
7.41E-03 1.08E-01 1.24E-01 3.95E-01 2.65E-01 1.78E-01 1.60E-01 2.36E-01
|
|
1.04E-01 6.11E-02 1.38E-01 8.90E-02
|
|
-1.8549E-01 -9.3934E-02 2.9390E-01 3.2787E-01 7.1938E-01 7.5267E-01
|
|
7.6176E-01 9.7705E-01 1.2037E+00 1.3047E+00 1.3771E+00 1.4209E+00
|
|
prteigrs : nnsclo,ikpt= 1 64 max resid (excl. the buffer)= 3.95299E-01
|
|
Non-SCF case, kpt 65 ( 1.00000 0.50000 1.00000), residuals and eigenvalues=
|
|
9.16E-03 1.24E-01 1.39E-01 4.53E-01 2.94E-01 2.02E-01 1.94E-01 2.45E-01
|
|
1.20E-01 7.23E-02 1.51E-01 1.03E-01
|
|
-1.7516E-01 -1.0351E-01 2.9697E-01 3.3698E-01 7.1901E-01 7.5111E-01
|
|
7.5969E-01 9.7588E-01 1.2158E+00 1.3033E+00 1.3958E+00 1.4407E+00
|
|
prteigrs : nnsclo,ikpt= 1 65 max resid (excl. the buffer)= 4.53142E-01
|
|
Non-SCF case, kpt 66 ( 0.97500 0.47500 0.95000), residuals and eigenvalues=
|
|
1.49E-01 1.45E-01 1.44E-01 1.44E-01 1.71E-01 1.61E-01 1.63E-01 7.28E-02
|
|
1.53E-01 1.36E-01 1.19E-01 1.14E-01
|
|
-1.7002E-01 -1.0799E-01 2.8999E-01 3.0168E-01 7.1242E-01 7.3439E-01
|
|
7.5027E-01 1.0036E+00 1.2003E+00 1.3073E+00 1.3718E+00 1.4017E+00
|
|
prteigrs : nnsclo,ikpt= 1 66 max resid (excl. the buffer)= 1.71486E-01
|
|
Non-SCF case, kpt 67 ( 0.95000 0.45000 0.90000), residuals and eigenvalues=
|
|
1.28E-01 1.32E-01 1.37E-01 1.33E-01 1.60E-01 1.50E-01 1.54E-01 6.13E-02
|
|
1.38E-01 1.24E-01 1.16E-01 1.04E-01
|
|
-1.6680E-01 -1.0372E-01 2.6734E-01 2.9003E-01 7.0722E-01 7.3631E-01
|
|
7.7297E-01 1.0014E+00 1.1762E+00 1.3072E+00 1.3754E+00 1.3978E+00
|
|
prteigrs : nnsclo,ikpt= 1 67 max resid (excl. the buffer)= 1.59732E-01
|
|
Non-SCF case, kpt 68 ( 0.92500 0.42500 0.85000), residuals and eigenvalues=
|
|
1.07E-01 1.07E-01 1.33E-01 1.30E-01 1.51E-01 1.46E-01 1.45E-01 3.16E-02
|
|
1.18E-01 1.07E-01 1.17E-01 1.01E-01
|
|
-1.5997E-01 -9.5741E-02 2.3508E-01 2.7256E-01 7.0097E-01 7.4075E-01
|
|
8.0749E-01 1.0017E+00 1.1419E+00 1.3056E+00 1.3813E+00 1.4097E+00
|
|
prteigrs : nnsclo,ikpt= 1 68 max resid (excl. the buffer)= 1.51431E-01
|
|
Non-SCF case, kpt 69 ( 0.90000 0.40000 0.80000), residuals and eigenvalues=
|
|
8.67E-02 8.49E-02 1.29E-01 1.30E-01 1.46E-01 1.45E-01 1.36E-01 2.41E-02
|
|
9.57E-02 8.94E-02 1.17E-01 9.81E-02
|
|
-1.5012E-01 -8.4493E-02 1.9942E-01 2.5040E-01 6.9839E-01 7.4836E-01
|
|
8.5091E-01 9.8972E-01 1.1038E+00 1.3000E+00 1.3865E+00 1.4411E+00
|
|
prteigrs : nnsclo,ikpt= 1 69 max resid (excl. the buffer)= 1.45752E-01
|
|
Non-SCF case, kpt 70 ( 0.87500 0.37500 0.75000), residuals and eigenvalues=
|
|
7.00E-02 6.75E-02 1.24E-01 1.34E-01 1.42E-01 1.47E-01 1.25E-01 2.80E-02
|
|
7.76E-02 7.48E-02 1.17E-01 9.56E-02
|
|
-1.3713E-01 -7.0374E-02 1.6291E-01 2.2467E-01 7.0285E-01 7.5911E-01
|
|
8.9478E-01 9.6949E-01 1.0716E+00 1.2904E+00 1.3954E+00 1.4872E+00
|
|
prteigrs : nnsclo,ikpt= 1 70 max resid (excl. the buffer)= 1.46626E-01
|
|
Non-SCF case, kpt 71 ( 0.85000 0.35000 0.70000), residuals and eigenvalues=
|
|
5.65E-02 5.64E-02 1.30E-01 1.24E-01 1.40E-01 1.39E-01 1.18E-01 2.26E-02
|
|
7.33E-02 7.04E-02 1.30E-01 1.03E-01
|
|
-1.2216E-01 -5.4236E-02 1.2669E-01 1.9467E-01 7.1340E-01 7.7114E-01
|
|
9.1910E-01 9.4945E-01 1.0580E+00 1.2808E+00 1.4173E+00 1.5384E+00
|
|
prteigrs : nnsclo,ikpt= 1 71 max resid (excl. the buffer)= 1.39539E-01
|
|
Non-SCF case, kpt 72 ( 0.82500 0.32500 0.65000), residuals and eigenvalues=
|
|
4.57E-02 4.45E-02 1.29E-01 1.29E-01 1.39E-01 1.42E-01 9.96E-02 2.84E-02
|
|
6.95E-02 6.78E-02 1.22E-01 9.59E-02
|
|
-1.0340E-01 -3.7279E-02 9.4404E-02 1.6452E-01 7.3216E-01 7.8602E-01
|
|
9.1210E-01 9.2498E-01 1.0819E+00 1.2651E+00 1.4378E+00 1.5794E+00
|
|
prteigrs : nnsclo,ikpt= 1 72 max resid (excl. the buffer)= 1.42173E-01
|
|
Non-SCF case, kpt 73 ( 0.80000 0.30000 0.60000), residuals and eigenvalues=
|
|
3.87E-02 3.68E-02 1.25E-01 1.40E-01 1.38E-01 1.47E-01 7.92E-02 3.21E-02
|
|
7.64E-02 7.63E-02 1.01E-01 7.84E-02
|
|
-8.2416E-02 -2.3825E-02 6.9963E-02 1.3378E-01 7.5476E-01 8.0061E-01
|
|
8.8963E-01 9.0084E-01 1.1227E+00 1.2460E+00 1.4649E+00 1.5901E+00
|
|
prteigrs : nnsclo,ikpt= 1 73 max resid (excl. the buffer)= 1.47049E-01
|
|
Non-SCF case, kpt 74 ( 0.77500 0.27500 0.55000), residuals and eigenvalues=
|
|
3.34E-02 3.32E-02 1.43E-01 1.20E-01 1.43E-01 1.40E-01 6.66E-02 4.08E-02
|
|
7.79E-02 7.69E-02 9.89E-02 7.50E-02
|
|
-5.9698E-02 -2.3251E-02 6.2961E-02 1.0342E-01 7.7690E-01 8.0588E-01
|
|
8.7140E-01 8.8296E-01 1.1600E+00 1.2230E+00 1.5021E+00 1.5753E+00
|
|
prteigrs : nnsclo,ikpt= 1 74 max resid (excl. the buffer)= 1.43389E-01
|
|
Non-SCF case, kpt 75 ( 0.75000 0.25000 0.50000), residuals and eigenvalues=
|
|
3.18E-02 3.18E-02 1.36E-01 1.36E-01 1.42E-01 1.42E-01 4.99E-02 4.99E-02
|
|
8.29E-02 8.29E-02 7.54E-02 7.54E-02
|
|
-3.8477E-02 -3.8477E-02 7.7856E-02 7.7856E-02 7.9721E-01 7.9721E-01
|
|
8.6929E-01 8.6929E-01 1.1939E+00 1.1939E+00 1.5394E+00 1.5394E+00
|
|
prteigrs : nnsclo,ikpt= 1 75 max resid (excl. the buffer)= 1.42125E-01
|
|
Non-SCF case, kpt 76 ( 0.72500 0.22500 0.45000), residuals and eigenvalues=
|
|
2.88E-02 3.63E-02 1.61E-01 1.13E-01 1.44E-01 1.42E-01 5.57E-02 4.64E-02
|
|
7.68E-02 8.82E-02 8.37E-02 6.58E-02
|
|
-6.0593E-02 -2.2811E-02 6.3587E-02 1.0296E-01 7.7359E-01 8.0673E-01
|
|
8.7025E-01 8.8513E-01 1.1596E+00 1.2228E+00 1.4975E+00 1.5740E+00
|
|
prteigrs : nnsclo,ikpt= 1 76 max resid (excl. the buffer)= 1.61354E-01
|
|
Non-SCF case, kpt 77 ( 0.70000 0.20000 0.40000), residuals and eigenvalues=
|
|
3.00E-02 3.67E-02 1.91E-01 9.18E-02 1.50E-01 1.46E-01 5.95E-02 4.09E-02
|
|
7.76E-02 8.77E-02 8.93E-02 5.84E-02
|
|
-8.3010E-02 -2.3711E-02 7.0377E-02 1.3319E-01 7.5184E-01 8.0024E-01
|
|
8.9016E-01 9.0200E-01 1.1238E+00 1.2454E+00 1.4589E+00 1.5881E+00
|
|
prteigrs : nnsclo,ikpt= 1 77 max resid (excl. the buffer)= 1.90652E-01
|
|
Non-SCF case, kpt 78 ( 0.67500 0.17500 0.35000), residuals and eigenvalues=
|
|
1.69E-02 4.31E-03 1.93E-01 1.60E-01 1.47E-01 1.80E-01 1.05E-01 1.93E-01
|
|
2.60E-02 7.34E-02 1.05E-01 7.90E-02
|
|
-1.0733E-01 -3.8620E-02 9.4770E-02 1.6330E-01 7.2470E-01 7.7832E-01
|
|
9.1390E-01 9.3084E-01 1.0758E+00 1.2607E+00 1.4186E+00 1.6117E+00
|
|
prteigrs : nnsclo,ikpt= 1 78 max resid (excl. the buffer)= 1.93411E-01
|
|
Non-SCF case, kpt 79 ( 0.65000 0.15000 0.30000), residuals and eigenvalues=
|
|
1.30E-02 2.52E-03 1.42E-01 1.18E-01 1.09E-01 1.33E-01 8.23E-02 1.42E-01
|
|
1.80E-02 5.44E-02 7.85E-02 5.87E-02
|
|
-1.2743E-01 -5.5684E-02 1.2637E-01 1.9212E-01 7.0866E-01 7.6520E-01
|
|
9.2082E-01 9.4543E-01 1.0541E+00 1.2749E+00 1.3915E+00 1.5449E+00
|
|
prteigrs : nnsclo,ikpt= 1 79 max resid (excl. the buffer)= 1.42245E-01
|
|
Non-SCF case, kpt 80 ( 0.62500 0.12500 0.25000), residuals and eigenvalues=
|
|
9.03E-03 1.37E-03 9.97E-02 8.29E-02 7.56E-02 9.29E-02 5.77E-02 9.78E-02
|
|
1.15E-02 3.79E-02 5.55E-02 4.13E-02
|
|
-1.4455E-01 -7.1921E-02 1.6165E-01 2.1953E-01 6.9869E-01 7.5300E-01
|
|
8.9435E-01 9.5846E-01 1.0678E+00 1.2853E+00 1.3710E+00 1.4827E+00
|
|
prteigrs : nnsclo,ikpt= 1 80 max resid (excl. the buffer)= 9.96895E-02
|
|
Non-SCF case, kpt 81 ( 0.60000 0.10000 0.20000), residuals and eigenvalues=
|
|
5.78E-03 6.78E-04 6.39E-02 5.32E-02 4.85E-02 5.97E-02 3.72E-02 6.24E-02
|
|
6.69E-03 2.42E-02 3.62E-02 2.69E-02
|
|
-1.5856E-01 -8.5945E-02 1.9791E-01 2.4409E-01 6.9480E-01 7.4223E-01
|
|
8.5058E-01 9.6764E-01 1.1012E+00 1.2922E+00 1.3570E+00 1.4306E+00
|
|
prteigrs : nnsclo,ikpt= 1 81 max resid (excl. the buffer)= 6.39242E-02
|
|
Non-SCF case, kpt 82 ( 0.57500 0.07500 0.15000), residuals and eigenvalues=
|
|
3.25E-03 2.92E-04 3.60E-02 2.99E-02 2.73E-02 3.37E-02 2.10E-02 3.50E-02
|
|
3.35E-03 1.41E-02 2.10E-02 1.55E-02
|
|
-1.6942E-01 -9.7181E-02 2.3275E-01 2.6448E-01 6.9624E-01 7.3277E-01
|
|
8.0596E-01 9.7162E-01 1.1384E+00 1.2956E+00 1.3497E+00 1.3924E+00
|
|
prteigrs : nnsclo,ikpt= 1 82 max resid (excl. the buffer)= 3.60081E-02
|
|
Non-SCF case, kpt 83 ( 0.55000 0.05000 0.10000), residuals and eigenvalues=
|
|
1.44E-03 1.01E-04 1.60E-02 1.33E-02 1.21E-02 1.50E-02 9.35E-03 1.55E-02
|
|
1.27E-03 6.18E-03 9.74E-03 7.17E-03
|
|
-1.7714E-01 -1.0534E-01 2.6297E-01 2.7964E-01 7.0109E-01 7.2362E-01
|
|
7.6957E-01 9.7103E-01 1.1708E+00 1.2955E+00 1.3491E+00 1.3694E+00
|
|
prteigrs : nnsclo,ikpt= 1 83 max resid (excl. the buffer)= 1.60192E-02
|
|
Non-SCF case, kpt 84 ( 0.52500 0.02500 0.05000), residuals and eigenvalues=
|
|
3.60E-04 2.08E-05 4.01E-03 3.33E-03 3.03E-03 3.75E-03 2.34E-03 3.87E-03
|
|
2.72E-04 1.53E-03 2.45E-03 1.79E-03
|
|
-1.8174E-01 -1.1029E-01 2.8426E-01 2.8894E-01 7.0628E-01 7.1372E-01
|
|
7.4854E-01 9.6851E-01 1.1923E+00 1.2935E+00 1.3533E+00 1.3589E+00
|
|
prteigrs : nnsclo,ikpt= 1 84 max resid (excl. the buffer)= 4.00700E-03
|
|
Non-SCF case, kpt 85 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
4.46E-15 5.98E-15 1.02E-14 1.12E-14 1.10E-14 1.00E-14 6.12E-15 1.57E-14
|
|
1.27E-14 1.37E-14 2.23E-14 3.85E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 4.531E-01 exceeds tolwfr= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 25, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 4.531E-01, diffor: 0.000E+00, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 46.444E-03; max= 45.314E-02
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS25_EIG
|
|
Eigenvalues (hartree) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 1.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39254 1.40208
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.9583 0.0000 0.0000 (reduced coord)
|
|
-0.40500 0.38623 0.39601 0.39601 0.60702 0.60702 0.61115 0.92022
|
|
1.10244 1.34421 1.34421 1.39459
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.9167 0.0000 0.0000 (reduced coord)
|
|
-0.39957 0.35250 0.38681 0.38681 0.61898 0.61898 0.63109 0.92314
|
|
1.11119 1.29954 1.29954 1.37695
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.8750 0.0000 0.0000 (reduced coord)
|
|
-0.39054 0.30738 0.37401 0.37401 0.63566 0.63566 0.65402 0.92786
|
|
1.12345 1.26392 1.26392 1.35757
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.8333 0.0000 0.0000 (reduced coord)
|
|
-0.37794 0.25665 0.35971 0.35971 0.65401 0.65401 0.67537 0.93406
|
|
1.13615 1.23859 1.23859 1.34235
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.7917 0.0000 0.0000 (reduced coord)
|
|
-0.36179 0.20345 0.34542 0.34542 0.67142 0.67142 0.69347 0.94124
|
|
1.14641 1.22472 1.22472 1.33380
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.7500 0.0000 0.0000 (reduced coord)
|
|
-0.34215 0.14960 0.33207 0.33207 0.68591 0.68591 0.70811 0.94864
|
|
1.15338 1.22307 1.22307 1.33090
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.7083 0.0000 0.0000 (reduced coord)
|
|
-0.31913 0.09634 0.32023 0.32023 0.69648 0.69648 0.71960 0.95540
|
|
1.15876 1.23360 1.23360 1.32981
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.6667 0.0000 0.0000 (reduced coord)
|
|
-0.29285 0.04456 0.31026 0.31026 0.70313 0.70313 0.72835 0.96070
|
|
1.16513 1.25499 1.25499 1.32638
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.6250 0.0000 0.0000 (reduced coord)
|
|
-0.26362 -0.00497 0.30236 0.30236 0.70660 0.70660 0.73482 0.96426
|
|
1.17398 1.28440 1.28440 1.31881
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.5833 0.0000 0.0000 (reduced coord)
|
|
-0.23215 -0.05117 0.29666 0.29666 0.70803 0.70803 0.73925 0.96619
|
|
1.18491 1.30786 1.31699 1.31699
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.5417 0.0000 0.0000 (reduced coord)
|
|
-0.20096 -0.09127 0.29321 0.29321 0.70843 0.70843 0.74185 0.96702
|
|
1.19516 1.29724 1.34469 1.34469
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0357 0.0357 (reduced coord)
|
|
-0.18894 -0.10312 0.28578 0.29162 0.70813 0.71107 0.74622 0.96810
|
|
1.19337 1.29473 1.34213 1.36265
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0714 0.0714 (reduced coord)
|
|
-0.20084 -0.08185 0.26797 0.29040 0.70601 0.71851 0.75745 0.96946
|
|
1.17753 1.29953 1.30787 1.38251
|
|
kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.5000 0.1071 0.1071 (reduced coord)
|
|
-0.21311 -0.05398 0.24118 0.28868 0.70229 0.72980 0.77592 0.96917
|
|
1.15797 1.26628 1.30436 1.41676
|
|
kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.5000 0.1429 0.1429 (reduced coord)
|
|
-0.22360 -0.02215 0.20843 0.28679 0.69767 0.74333 0.79939 0.96294
|
|
1.13979 1.22578 1.30815 1.46432
|
|
kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.5000 0.1786 0.1786 (reduced coord)
|
|
-0.23131 0.01259 0.17231 0.28517 0.69441 0.75651 0.82512 0.95060
|
|
1.12631 1.19245 1.31160 1.52654
|
|
kpt# 19, nband= 12, wtk= 1.00000, kpt= 0.5000 0.2143 0.2143 (reduced coord)
|
|
-0.23608 0.04836 0.13598 0.28407 0.69201 0.76656 0.84980 0.93409
|
|
1.11873 1.17010 1.31370 1.59649
|
|
kpt# 20, nband= 12, wtk= 1.00000, kpt= 0.5000 0.2500 0.2500 (reduced coord)
|
|
-0.23678 0.07433 0.10810 0.28373 0.68919 0.77055 0.86322 0.92308
|
|
1.11607 1.16613 1.31595 1.63269
|
|
kpt# 21, nband= 12, wtk= 1.00000, kpt= 0.5000 0.2857 0.2857 (reduced coord)
|
|
-0.23560 0.04850 0.13396 0.28413 0.69008 0.76677 0.84972 0.93364
|
|
1.11841 1.17013 1.31363 1.58276
|
|
kpt# 22, nband= 12, wtk= 1.00000, kpt= 0.5000 0.3214 0.3214 (reduced coord)
|
|
-0.23107 0.01253 0.17128 0.28518 0.69284 0.75676 0.82520 0.94971
|
|
1.12636 1.19233 1.31187 1.52021
|
|
kpt# 23, nband= 12, wtk= 1.00000, kpt= 0.5000 0.3571 0.3571 (reduced coord)
|
|
-0.22345 -0.02212 0.20789 0.28681 0.69708 0.74340 0.79940 0.96249
|
|
1.13980 1.22583 1.30842 1.46255
|
|
kpt# 24, nband= 12, wtk= 1.00000, kpt= 0.5000 0.3929 0.3929 (reduced coord)
|
|
-0.21309 -0.05401 0.24099 0.28868 0.70190 0.72985 0.77593 0.96869
|
|
1.15798 1.26620 1.30433 1.41596
|
|
kpt# 25, nband= 12, wtk= 1.00000, kpt= 0.5000 0.4286 0.4286 (reduced coord)
|
|
-0.20083 -0.08185 0.26792 0.29040 0.70600 0.71852 0.75745 0.96946
|
|
1.17753 1.29952 1.30787 1.38244
|
|
kpt# 26, nband= 12, wtk= 1.00000, kpt= 0.5000 0.4643 0.4643 (reduced coord)
|
|
-0.18895 -0.10312 0.28578 0.29162 0.70812 0.71107 0.74622 0.96803
|
|
1.19337 1.29472 1.34212 1.36263
|
|
kpt# 27, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
kpt# 28, nband= 12, wtk= 1.00000, kpt= 0.5357 0.5000 0.5357 (reduced coord)
|
|
-0.18895 -0.10312 0.28578 0.29162 0.70812 0.71107 0.74622 0.96802
|
|
1.19337 1.29472 1.34212 1.36264
|
|
kpt# 29, nband= 12, wtk= 1.00000, kpt= 0.5714 0.5000 0.5714 (reduced coord)
|
|
-0.20077 -0.08183 0.26792 0.29040 0.70604 0.71851 0.75745 0.96998
|
|
1.17754 1.29955 1.30786 1.38246
|
|
kpt# 30, nband= 12, wtk= 1.00000, kpt= 0.6071 0.5000 0.6071 (reduced coord)
|
|
-0.21298 -0.05396 0.24101 0.28868 0.70203 0.72988 0.77596 0.96972
|
|
1.15807 1.26612 1.30439 1.41602
|
|
kpt# 31, nband= 12, wtk= 1.00000, kpt= 0.6429 0.5000 0.6429 (reduced coord)
|
|
-0.22296 -0.02186 0.20808 0.28683 0.69788 0.74342 0.79947 0.96678
|
|
1.14040 1.22545 1.30822 1.46237
|
|
kpt# 32, nband= 12, wtk= 1.00000, kpt= 0.6786 0.5000 0.6786 (reduced coord)
|
|
-0.23041 0.01308 0.17192 0.28525 0.69418 0.75696 0.82546 0.95530
|
|
1.12801 1.19167 1.31104 1.51970
|
|
kpt# 33, nband= 12, wtk= 1.00000, kpt= 0.7143 0.5000 0.7143 (reduced coord)
|
|
-0.23411 0.04944 0.13585 0.28428 0.69353 0.76692 0.85070 0.94091
|
|
1.12300 1.16917 1.31284 1.58318
|
|
kpt# 34, nband= 12, wtk= 1.00000, kpt= 0.7500 0.5000 0.7500 (reduced coord)
|
|
-0.23501 0.07584 0.11221 0.28403 0.69386 0.77133 0.86786 0.92845
|
|
1.12379 1.16195 1.31405 1.64451
|
|
kpt# 35, nband= 12, wtk= 1.00000, kpt= 0.7750 0.4750 0.7500 (reduced coord)
|
|
-0.21919 0.04528 0.11095 0.28284 0.69018 0.78668 0.87917 0.93964
|
|
1.09851 1.18332 1.31927 1.62511
|
|
kpt# 36, nband= 12, wtk= 1.00000, kpt= 0.8000 0.4500 0.7500 (reduced coord)
|
|
-0.19829 0.00897 0.12458 0.26669 0.69207 0.78684 0.88734 0.94635
|
|
1.08416 1.21648 1.32546 1.58776
|
|
kpt# 37, nband= 12, wtk= 1.00000, kpt= 0.8250 0.4250 0.7500 (reduced coord)
|
|
-0.17488 -0.02641 0.13963 0.24932 0.69399 0.77675 0.89316 0.95191
|
|
1.08198 1.25348 1.33486 1.53834
|
|
kpt# 38, nband= 12, wtk= 1.00000, kpt= 0.8500 0.4000 0.7500 (reduced coord)
|
|
-0.15176 -0.05598 0.15418 0.23405 0.69938 0.76302 0.89610 0.95387
|
|
1.08429 1.28115 1.35596 1.50638
|
|
kpt# 39, nband= 12, wtk= 1.00000, kpt= 0.8750 0.3750 0.7500 (reduced coord)
|
|
-0.13713 -0.07037 0.16291 0.22467 0.70285 0.75911 0.89478 0.96949
|
|
1.07161 1.29042 1.39541 1.48721
|
|
kpt# 40, nband= 12, wtk= 1.00000, kpt= 0.8889 0.3889 0.7222 (reduced coord)
|
|
-0.13481 -0.05658 0.14119 0.20676 0.68848 0.78561 0.90736 0.94697
|
|
1.06988 1.28418 1.39954 1.52088
|
|
kpt# 41, nband= 12, wtk= 1.00000, kpt= 0.9028 0.4028 0.6944 (reduced coord)
|
|
-0.13456 -0.03627 0.11776 0.19217 0.66457 0.82244 0.87716 0.94751
|
|
1.09060 1.27838 1.40920 1.56061
|
|
kpt# 42, nband= 12, wtk= 1.00000, kpt= 0.9167 0.4167 0.6667 (reduced coord)
|
|
-0.13334 -0.01479 0.09650 0.18127 0.64064 0.80646 0.88175 0.96495
|
|
1.11716 1.27230 1.42265 1.59568
|
|
kpt# 43, nband= 12, wtk= 1.00000, kpt= 0.9306 0.4306 0.6389 (reduced coord)
|
|
-0.13057 -0.00070 0.08425 0.17280 0.61855 0.75050 0.92124 0.98018
|
|
1.14663 1.26838 1.44574 1.62164
|
|
kpt# 44, nband= 12, wtk= 1.00000, kpt= 0.9444 0.4444 0.6111 (reduced coord)
|
|
-0.12525 -0.00415 0.09141 0.16661 0.59955 0.69548 0.95847 0.99463
|
|
1.17631 1.26511 1.47532 1.63129
|
|
kpt# 45, nband= 12, wtk= 1.00000, kpt= 0.9583 0.4583 0.5833 (reduced coord)
|
|
-0.11718 -0.02035 0.11193 0.16222 0.58427 0.64625 0.98899 1.00728
|
|
1.20611 1.26236 1.50994 1.62345
|
|
kpt# 46, nband= 12, wtk= 1.00000, kpt= 0.9722 0.4722 0.5556 (reduced coord)
|
|
-0.10649 -0.04009 0.13416 0.15929 0.57317 0.60601 1.01085 1.01804
|
|
1.23167 1.26071 1.54807 1.61169
|
|
kpt# 47, nband= 12, wtk= 1.00000, kpt= 0.9861 0.4861 0.5278 (reduced coord)
|
|
-0.09317 -0.05954 0.15084 0.15761 0.56680 0.57875 1.02372 1.02522
|
|
1.25074 1.25977 1.58132 1.60034
|
|
kpt# 48, nband= 12, wtk= 1.00000, kpt= 1.0000 0.5000 0.5000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
kpt# 49, nband= 12, wtk= 1.00000, kpt= 0.9750 0.5000 0.5250 (reduced coord)
|
|
-0.10669 -0.04610 0.15577 0.15600 0.56289 0.58016 1.02274 1.02390
|
|
1.25173 1.26006 1.59391 1.59564
|
|
kpt# 50, nband= 12, wtk= 1.00000, kpt= 0.9500 0.5000 0.5500 (reduced coord)
|
|
-0.13344 -0.01355 0.15185 0.15371 0.56812 0.60228 1.00555 1.01391
|
|
1.24345 1.25359 1.58468 1.59747
|
|
kpt# 51, nband= 12, wtk= 1.00000, kpt= 0.9250 0.5000 0.5750 (reduced coord)
|
|
-0.15735 0.01873 0.14571 0.15240 0.58182 0.63228 0.97511 1.00011
|
|
1.23806 1.23975 1.56397 1.60216
|
|
kpt# 52, nband= 12, wtk= 1.00000, kpt= 0.9000 0.5000 0.6000 (reduced coord)
|
|
-0.17824 0.04738 0.13819 0.15596 0.60282 0.66880 0.93408 0.98380
|
|
1.22020 1.23525 1.53047 1.60863
|
|
kpt# 53, nband= 12, wtk= 1.00000, kpt= 0.8750 0.5000 0.6250 (reduced coord)
|
|
-0.19598 0.06699 0.13026 0.16983 0.62984 0.70974 0.88784 0.96527
|
|
1.19725 1.23159 1.48555 1.61580
|
|
kpt# 54, nband= 12, wtk= 1.00000, kpt= 0.8500 0.5000 0.6500 (reduced coord)
|
|
-0.21069 0.07537 0.12270 0.19603 0.66083 0.75026 0.84573 0.94446
|
|
1.17359 1.22634 1.43409 1.62364
|
|
kpt# 55, nband= 12, wtk= 1.00000, kpt= 0.8250 0.5000 0.6750 (reduced coord)
|
|
-0.22214 0.07683 0.11652 0.22776 0.69525 0.76000 0.83746 0.92167
|
|
1.14991 1.21605 1.38250 1.63033
|
|
kpt# 56, nband= 12, wtk= 1.00000, kpt= 0.8000 0.5000 0.7000 (reduced coord)
|
|
-0.23047 0.07598 0.11248 0.25881 0.72938 0.73363 0.87402 0.89746
|
|
1.13100 1.20054 1.34276 1.63870
|
|
kpt# 57, nband= 12, wtk= 1.00000, kpt= 0.7750 0.5000 0.7250 (reduced coord)
|
|
-0.23554 0.07470 0.10934 0.28366 0.70551 0.76026 0.87439 0.91456
|
|
1.12001 1.17728 1.32030 1.64120
|
|
kpt# 58, nband= 12, wtk= 1.00000, kpt= 0.7500 0.5000 0.7500 (reduced coord)
|
|
-0.23501 0.07584 0.11221 0.28403 0.69386 0.77133 0.86786 0.92845
|
|
1.12379 1.16195 1.31405 1.64451
|
|
kpt# 59, nband= 12, wtk= 1.00000, kpt= 0.7857 0.5000 0.7857 (reduced coord)
|
|
-0.23541 0.05157 0.14058 0.31704 0.72055 0.78512 0.85455 0.94385
|
|
1.11979 1.17460 1.35987 1.58767
|
|
kpt# 60, nband= 12, wtk= 1.00000, kpt= 0.8214 0.5000 0.8214 (reduced coord)
|
|
-0.23058 0.01577 0.18130 0.31119 0.71481 0.78636 0.83345 0.95988
|
|
1.12813 1.19876 1.34529 1.53168
|
|
kpt# 61, nband= 12, wtk= 1.00000, kpt= 0.8571 0.5000 0.8571 (reduced coord)
|
|
-0.22268 -0.01767 0.22083 0.30949 0.71492 0.77770 0.81094 0.97161
|
|
1.14241 1.23562 1.33704 1.48135
|
|
kpt# 62, nband= 12, wtk= 1.00000, kpt= 0.8929 0.5000 0.8929 (reduced coord)
|
|
-0.21197 -0.04797 0.25636 0.31037 0.71693 0.76649 0.79016 0.97743
|
|
1.16190 1.27877 1.33210 1.44309
|
|
kpt# 63, nband= 12, wtk= 1.00000, kpt= 0.9286 0.5000 0.9286 (reduced coord)
|
|
-0.19905 -0.07403 0.28258 0.31576 0.71887 0.75746 0.77298 0.97841
|
|
1.18384 1.30561 1.34517 1.42110
|
|
kpt# 64, nband= 12, wtk= 1.00000, kpt= 0.9643 0.5000 0.9643 (reduced coord)
|
|
-0.18549 -0.09393 0.29390 0.32787 0.71938 0.75267 0.76176 0.97705
|
|
1.20374 1.30467 1.37710 1.42092
|
|
kpt# 65, nband= 12, wtk= 1.00000, kpt= 1.0000 0.5000 1.0000 (reduced coord)
|
|
-0.17516 -0.10351 0.29697 0.33698 0.71901 0.75111 0.75969 0.97588
|
|
1.21579 1.30330 1.39584 1.44072
|
|
kpt# 66, nband= 12, wtk= 1.00000, kpt= 0.9750 0.4750 0.9500 (reduced coord)
|
|
-0.17002 -0.10799 0.28999 0.30168 0.71242 0.73439 0.75027 1.00363
|
|
1.20026 1.30734 1.37177 1.40165
|
|
kpt# 67, nband= 12, wtk= 1.00000, kpt= 0.9500 0.4500 0.9000 (reduced coord)
|
|
-0.16680 -0.10372 0.26734 0.29003 0.70722 0.73631 0.77297 1.00135
|
|
1.17623 1.30721 1.37540 1.39784
|
|
kpt# 68, nband= 12, wtk= 1.00000, kpt= 0.9250 0.4250 0.8500 (reduced coord)
|
|
-0.15997 -0.09574 0.23508 0.27256 0.70097 0.74075 0.80749 1.00168
|
|
1.14191 1.30561 1.38127 1.40973
|
|
kpt# 69, nband= 12, wtk= 1.00000, kpt= 0.9000 0.4000 0.8000 (reduced coord)
|
|
-0.15012 -0.08449 0.19942 0.25040 0.69839 0.74836 0.85091 0.98972
|
|
1.10379 1.29999 1.38651 1.44107
|
|
kpt# 70, nband= 12, wtk= 1.00000, kpt= 0.8750 0.3750 0.7500 (reduced coord)
|
|
-0.13713 -0.07037 0.16291 0.22467 0.70285 0.75911 0.89478 0.96949
|
|
1.07161 1.29042 1.39541 1.48721
|
|
kpt# 71, nband= 12, wtk= 1.00000, kpt= 0.8500 0.3500 0.7000 (reduced coord)
|
|
-0.12216 -0.05424 0.12669 0.19467 0.71340 0.77114 0.91910 0.94945
|
|
1.05799 1.28083 1.41731 1.53843
|
|
kpt# 72, nband= 12, wtk= 1.00000, kpt= 0.8250 0.3250 0.6500 (reduced coord)
|
|
-0.10340 -0.03728 0.09440 0.16452 0.73216 0.78602 0.91210 0.92498
|
|
1.08187 1.26506 1.43778 1.57935
|
|
kpt# 73, nband= 12, wtk= 1.00000, kpt= 0.8000 0.3000 0.6000 (reduced coord)
|
|
-0.08242 -0.02382 0.06996 0.13378 0.75476 0.80061 0.88963 0.90084
|
|
1.12273 1.24597 1.46490 1.59012
|
|
kpt# 74, nband= 12, wtk= 1.00000, kpt= 0.7750 0.2750 0.5500 (reduced coord)
|
|
-0.05970 -0.02325 0.06296 0.10342 0.77690 0.80588 0.87140 0.88296
|
|
1.16002 1.22303 1.50212 1.57535
|
|
kpt# 75, nband= 12, wtk= 1.00000, kpt= 0.7500 0.2500 0.5000 (reduced coord)
|
|
-0.03848 -0.03848 0.07786 0.07786 0.79721 0.79721 0.86929 0.86929
|
|
1.19386 1.19386 1.53944 1.53944
|
|
kpt# 76, nband= 12, wtk= 1.00000, kpt= 0.7250 0.2250 0.4500 (reduced coord)
|
|
-0.06059 -0.02281 0.06359 0.10296 0.77359 0.80673 0.87025 0.88513
|
|
1.15960 1.22276 1.49755 1.57404
|
|
kpt# 77, nband= 12, wtk= 1.00000, kpt= 0.7000 0.2000 0.4000 (reduced coord)
|
|
-0.08301 -0.02371 0.07038 0.13319 0.75184 0.80024 0.89016 0.90200
|
|
1.12379 1.24544 1.45894 1.58806
|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.6750 0.1750 0.3500 (reduced coord)
|
|
-0.10733 -0.03862 0.09477 0.16330 0.72470 0.77832 0.91390 0.93084
|
|
1.07579 1.26075 1.41864 1.61166
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.6500 0.1500 0.3000 (reduced coord)
|
|
-0.12743 -0.05568 0.12637 0.19212 0.70866 0.76520 0.92082 0.94543
|
|
1.05414 1.27490 1.39151 1.54485
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.6250 0.1250 0.2500 (reduced coord)
|
|
-0.14455 -0.07192 0.16165 0.21953 0.69869 0.75300 0.89435 0.95846
|
|
1.06779 1.28528 1.37104 1.48272
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.6000 0.1000 0.2000 (reduced coord)
|
|
-0.15856 -0.08595 0.19791 0.24409 0.69480 0.74223 0.85058 0.96764
|
|
1.10120 1.29222 1.35702 1.43063
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.5750 0.0750 0.1500 (reduced coord)
|
|
-0.16942 -0.09718 0.23275 0.26448 0.69624 0.73277 0.80596 0.97162
|
|
1.13838 1.29558 1.34967 1.39244
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.5500 0.0500 0.1000 (reduced coord)
|
|
-0.17714 -0.10534 0.26297 0.27964 0.70109 0.72362 0.76957 0.97103
|
|
1.17080 1.29546 1.34911 1.36942
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.5250 0.0250 0.0500 (reduced coord)
|
|
-0.18174 -0.11029 0.28426 0.28894 0.70628 0.71372 0.74854 0.96851
|
|
1.19229 1.29353 1.35331 1.35893
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
Eigenvalues ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 1.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86906 10.86906 10.86906 16.39757 16.39757 16.39757 25.01359
|
|
29.91320 37.89255 37.89284 38.15260
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.9583 0.0000 0.0000 (reduced coord)
|
|
-11.02056 10.50987 10.77591 10.77591 16.51780 16.51780 16.63020 25.04033
|
|
29.99901 36.57792 36.57792 37.94866
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.9167 0.0000 0.0000 (reduced coord)
|
|
-10.87290 9.59205 10.52552 10.52552 16.84341 16.84341 17.17275 25.11986
|
|
30.23709 35.36217 35.36217 37.46870
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.8750 0.0000 0.0000 (reduced coord)
|
|
-10.62722 8.36433 10.17739 10.17739 17.29731 17.29731 17.79690 25.24825
|
|
30.57075 34.39303 34.39303 36.94140
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.8333 0.0000 0.0000 (reduced coord)
|
|
-10.28417 6.98389 9.78822 9.78822 17.79660 17.79660 18.37775 25.41715
|
|
30.91615 33.70382 33.70382 36.52707
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.7917 0.0000 0.0000 (reduced coord)
|
|
-9.84474 5.53602 9.39943 9.39944 18.27017 18.27017 18.87038 25.61244
|
|
31.19534 33.32620 33.32620 36.29453
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.7500 0.0000 0.0000 (reduced coord)
|
|
-9.31049 4.07088 9.03609 9.03609 18.66445 18.66445 19.26862 25.81374
|
|
31.38508 33.28151 33.28151 36.21561
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.7083 0.0000 0.0000 (reduced coord)
|
|
-8.68385 2.62154 8.71402 8.71402 18.95228 18.95228 19.58119 25.99774
|
|
31.53146 33.56806 33.56806 36.18584
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.6667 0.0000 0.0000 (reduced coord)
|
|
-7.96894 1.21242 8.44248 8.44248 19.13304 19.13304 19.81954 26.14209
|
|
31.70473 34.15007 34.15007 36.09262
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.6250 0.0000 0.0000 (reduced coord)
|
|
-7.17355 -0.13525 8.22771 8.22771 19.22746 19.22746 19.99547 26.23894
|
|
31.94572 34.95026 34.95026 35.88659
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.5833 0.0000 0.0000 (reduced coord)
|
|
-6.31705 -1.39230 8.07245 8.07245 19.26654 19.26654 20.11604 26.29138
|
|
32.24303 35.58874 35.83720 35.83720
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.5417 0.0000 0.0000 (reduced coord)
|
|
-5.46827 -2.48354 7.97868 7.97868 19.27732 19.27732 20.18676 26.31401
|
|
32.52204 35.29957 36.59097 36.59097
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0357 0.0357 (reduced coord)
|
|
-5.14136 -2.80612 7.77645 7.93530 19.26907 19.34920 20.30557 26.34342
|
|
32.47314 35.23148 36.52111 37.07949
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0714 0.0714 (reduced coord)
|
|
-5.46527 -2.22728 7.29181 7.90229 19.21163 19.55168 20.61122 26.38028
|
|
32.04209 35.36214 35.58903 37.62015
|
|
kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.5000 0.1071 0.1071 (reduced coord)
|
|
-5.79914 -1.46874 6.56277 7.85546 19.11027 19.85898 21.11380 26.37243
|
|
31.50984 34.45713 35.49343 38.55209
|
|
kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.5000 0.1429 0.1429 (reduced coord)
|
|
-6.08436 -0.60265 5.67173 7.80400 18.98449 20.22711 21.75246 26.20302
|
|
31.01513 33.35509 35.59650 39.84623
|
|
kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.5000 0.1786 0.1786 (reduced coord)
|
|
-6.29424 0.34255 4.68883 7.76000 18.89588 20.58557 22.45269 25.86705
|
|
30.64841 32.44817 35.69057 41.53940
|
|
kpt# 19, nband= 12, wtk= 1.00000, kpt= 0.5000 0.2143 0.2143 (reduced coord)
|
|
-6.42408 1.31603 3.70023 7.72984 18.83055 20.85927 23.12425 25.41797
|
|
30.44232 31.84011 35.74768 43.44279
|
|
kpt# 20, nband= 12, wtk= 1.00000, kpt= 0.5000 0.2500 0.2500 (reduced coord)
|
|
-6.44321 2.02266 2.94154 7.72067 18.75394 20.96777 23.48947 25.11837
|
|
30.36972 31.73204 35.80893 44.42770
|
|
kpt# 21, nband= 12, wtk= 1.00000, kpt= 0.5000 0.2857 0.2857 (reduced coord)
|
|
-6.41113 1.31979 3.64525 7.73164 18.77808 20.86490 23.12212 25.40573
|
|
30.43347 31.84096 35.74583 43.06896
|
|
kpt# 22, nband= 12, wtk= 1.00000, kpt= 0.5000 0.3214 0.3214 (reduced coord)
|
|
-6.28761 0.34097 4.66083 7.76024 18.85320 20.59253 22.45471 25.84303
|
|
30.64985 32.44497 35.69776 41.36699
|
|
kpt# 23, nband= 12, wtk= 1.00000, kpt= 0.5000 0.3571 0.3571 (reduced coord)
|
|
-6.08038 -0.60195 5.65708 7.80440 18.96851 20.22903 21.75288 26.19080
|
|
31.01566 33.35640 35.60397 39.79811
|
|
kpt# 24, nband= 12, wtk= 1.00000, kpt= 0.5000 0.3929 0.3929 (reduced coord)
|
|
-5.79841 -1.46961 6.55768 7.85543 19.09959 19.86021 21.11419 26.35931
|
|
31.51013 34.45515 35.49275 38.53031
|
|
kpt# 25, nband= 12, wtk= 1.00000, kpt= 0.5000 0.4286 0.4286 (reduced coord)
|
|
-5.46478 -2.22715 7.29047 7.90227 19.21121 19.55183 20.61126 26.38022
|
|
32.04215 35.36175 35.58900 37.61808
|
|
kpt# 26, nband= 12, wtk= 1.00000, kpt= 0.5000 0.4643 0.4643 (reduced coord)
|
|
-5.14151 -2.80616 7.77642 7.93530 19.26886 19.34920 20.30557 26.34148
|
|
32.47314 35.23126 36.52107 37.07915
|
|
kpt# 27, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
kpt# 28, nband= 12, wtk= 1.00000, kpt= 0.5357 0.5000 0.5357 (reduced coord)
|
|
-5.14151 -2.80616 7.77644 7.93529 19.26887 19.34921 20.30558 26.34127
|
|
32.47314 35.23122 36.52105 37.07926
|
|
kpt# 29, nband= 12, wtk= 1.00000, kpt= 0.5714 0.5000 0.5714 (reduced coord)
|
|
-5.46336 -2.22679 7.29048 7.90212 19.21222 19.55171 20.61135 26.39451
|
|
32.04257 35.36250 35.58873 37.61859
|
|
kpt# 30, nband= 12, wtk= 1.00000, kpt= 0.6071 0.5000 0.6071 (reduced coord)
|
|
-5.79561 -1.46821 6.55835 7.85527 19.10309 19.86117 21.11501 26.38729
|
|
31.51260 34.45295 35.49421 38.53189
|
|
kpt# 31, nband= 12, wtk= 1.00000, kpt= 0.6429 0.5000 0.6429 (reduced coord)
|
|
-6.06718 -0.59494 5.66228 7.80500 18.99019 20.22939 21.75478 26.30749
|
|
31.03190 33.34620 35.59839 39.79306
|
|
kpt# 32, nband= 12, wtk= 1.00000, kpt= 0.6786 0.5000 0.6786 (reduced coord)
|
|
-6.26976 0.35596 4.67820 7.76203 18.88951 20.59800 22.46200 25.99490
|
|
30.69482 32.42704 35.67530 41.35304
|
|
kpt# 33, nband= 12, wtk= 1.00000, kpt= 0.7143 0.5000 0.7143 (reduced coord)
|
|
-6.37057 1.34530 3.69665 7.73557 18.87184 20.86905 23.14859 25.60344
|
|
30.55836 31.81477 35.72430 43.08049
|
|
kpt# 34, nband= 12, wtk= 1.00000, kpt= 0.7500 0.5000 0.7500 (reduced coord)
|
|
-6.39484 2.06371 3.05330 7.72894 18.88088 20.98885 23.61572 25.26431
|
|
30.57994 31.61832 35.75715 44.74928
|
|
kpt# 35, nband= 12, wtk= 1.00000, kpt= 0.7750 0.4750 0.7500 (reduced coord)
|
|
-5.96436 1.23221 3.01914 7.69658 18.78067 21.40676 23.92351 25.56892
|
|
29.89187 32.19970 35.89920 44.22154
|
|
kpt# 36, nband= 12, wtk= 1.00000, kpt= 0.8000 0.4500 0.7500 (reduced coord)
|
|
-5.39587 0.24404 3.39009 7.25709 18.83210 21.41101 24.14571 25.75138
|
|
29.50153 33.10206 36.06757 43.20514
|
|
kpt# 37, nband= 12, wtk= 1.00000, kpt= 0.8250 0.4250 0.7500 (reduced coord)
|
|
-4.75864 -0.71865 3.79958 6.78442 18.88438 21.13650 24.30419 25.90282
|
|
29.44219 34.10900 36.32325 41.86027
|
|
kpt# 38, nband= 12, wtk= 1.00000, kpt= 0.8500 0.4000 0.7500 (reduced coord)
|
|
-4.12947 -1.52333 4.19555 6.36877 19.03105 20.76295 24.38416 25.95611
|
|
29.50500 34.86191 36.89745 40.99066
|
|
kpt# 39, nband= 12, wtk= 1.00000, kpt= 0.8750 0.3750 0.7500 (reduced coord)
|
|
-3.73158 -1.91499 4.43292 6.11345 19.12561 20.65648 24.34807 26.38120
|
|
29.16002 35.11408 37.97101 40.46914
|
|
kpt# 40, nband= 12, wtk= 1.00000, kpt= 0.8889 0.3889 0.7222 (reduced coord)
|
|
-3.66825 -1.53959 3.84198 5.62619 18.73448 21.37749 24.69043 25.76848
|
|
29.11294 34.94429 38.08337 41.38536
|
|
kpt# 41, nband= 12, wtk= 1.00000, kpt= 0.9028 0.4028 0.6944 (reduced coord)
|
|
-3.66156 -0.98691 3.20448 5.22921 18.08374 22.37974 23.86875 25.78296
|
|
29.67686 34.78662 38.34642 42.46640
|
|
kpt# 42, nband= 12, wtk= 1.00000, kpt= 0.9167 0.4167 0.6667 (reduced coord)
|
|
-3.62836 -0.40238 2.62602 4.93273 17.43280 21.94479 23.99353 26.25755
|
|
30.39938 34.62107 38.71221 43.42058
|
|
kpt# 43, nband= 12, wtk= 1.00000, kpt= 0.9306 0.4306 0.6389 (reduced coord)
|
|
-3.55299 -0.01891 2.29247 4.70223 16.83153 20.42227 25.06829 26.67192
|
|
31.20128 34.51437 39.34071 44.12718
|
|
kpt# 44, nband= 12, wtk= 1.00000, kpt= 0.9444 0.4444 0.6111 (reduced coord)
|
|
-3.40830 -0.11296 2.48732 4.53374 16.31461 18.92487 26.08139 27.06535
|
|
32.00901 34.42547 40.14558 44.38967
|
|
kpt# 45, nband= 12, wtk= 1.00000, kpt= 0.9583 0.4583 0.5833 (reduced coord)
|
|
-3.18855 -0.55376 3.04583 4.41433 15.89879 17.58541 26.91168 27.40957
|
|
32.81986 34.35070 41.08760 44.17633
|
|
kpt# 46, nband= 12, wtk= 1.00000, kpt= 0.9722 0.4722 0.5556 (reduced coord)
|
|
-2.89781 -1.09084 3.65061 4.33440 15.59662 16.49024 27.50670 27.70226
|
|
33.51532 34.30560 42.12504 43.85644
|
|
kpt# 47, nband= 12, wtk= 1.00000, kpt= 0.9861 0.4861 0.5278 (reduced coord)
|
|
-2.53534 -1.62004 4.10445 4.28870 15.42330 15.74851 27.85682 27.89779
|
|
34.03449 34.27996 43.03001 43.54760
|
|
kpt# 48, nband= 12, wtk= 1.00000, kpt= 1.0000 0.5000 0.5000 (reduced coord)
|
|
-2.10641 -2.10641 4.27386 4.27386 15.42526 15.42526 27.96965 27.96965
|
|
34.25294 34.25295 43.42299 43.42299
|
|
kpt# 49, nband= 12, wtk= 1.00000, kpt= 0.9750 0.5000 0.5250 (reduced coord)
|
|
-2.90307 -1.25445 4.23872 4.24488 15.31707 15.78690 27.83027 27.86172
|
|
34.06118 34.28789 43.37246 43.41962
|
|
kpt# 50, nband= 12, wtk= 1.00000, kpt= 0.9500 0.5000 0.5500 (reduced coord)
|
|
-3.63101 -0.36858 4.13203 4.18261 15.45932 16.38877 27.36229 27.59000
|
|
33.83587 34.11187 43.12134 43.46947
|
|
kpt# 51, nband= 12, wtk= 1.00000, kpt= 0.9250 0.5000 0.5750 (reduced coord)
|
|
-4.28172 0.50975 3.96506 4.14697 15.83211 17.20515 26.53409 27.21450
|
|
33.68937 33.73523 42.55781 43.59689
|
|
kpt# 52, nband= 12, wtk= 1.00000, kpt= 0.9000 0.5000 0.6000 (reduced coord)
|
|
-4.85028 1.28929 3.76032 4.24395 16.40347 18.19905 25.41768 26.77061
|
|
33.20329 33.61279 41.64630 43.77315
|
|
kpt# 53, nband= 12, wtk= 1.00000, kpt= 0.8750 0.5000 0.6250 (reduced coord)
|
|
-5.33282 1.82280 3.54454 4.62123 17.13873 19.31290 24.15928 26.26631
|
|
32.57878 33.51334 40.42392 43.96817
|
|
kpt# 54, nband= 12, wtk= 1.00000, kpt= 0.8500 0.5000 0.6500 (reduced coord)
|
|
-5.73308 2.05096 3.33877 5.33422 17.98203 20.41572 23.01343 25.69997
|
|
31.93498 33.37035 39.02368 44.18160
|
|
kpt# 55, nband= 12, wtk= 1.00000, kpt= 0.8250 0.5000 0.6750 (reduced coord)
|
|
-6.04468 2.09067 3.17062 6.19753 18.91863 20.68063 22.78832 25.07990
|
|
31.29057 33.09036 37.61973 44.36349
|
|
kpt# 56, nband= 12, wtk= 1.00000, kpt= 0.8000 0.5000 0.7000 (reduced coord)
|
|
-6.27144 2.06762 3.06077 7.04254 19.84741 19.96318 23.78318 24.42126
|
|
30.77619 32.66840 36.53832 44.59121
|
|
kpt# 57, nband= 12, wtk= 1.00000, kpt= 0.7750 0.5000 0.7250 (reduced coord)
|
|
-6.40944 2.03257 2.97529 7.71876 19.19777 20.68770 23.79339 24.88644
|
|
30.47701 32.03542 35.92711 44.65934
|
|
kpt# 58, nband= 12, wtk= 1.00000, kpt= 0.7500 0.5000 0.7500 (reduced coord)
|
|
-6.39484 2.06371 3.05330 7.72894 18.88088 20.98885 23.61572 25.26431
|
|
30.57994 31.61832 35.75715 44.74928
|
|
kpt# 59, nband= 12, wtk= 1.00000, kpt= 0.7857 0.5000 0.7857 (reduced coord)
|
|
-6.40592 1.40323 3.82550 8.62706 19.60723 21.36433 23.25348 25.68339
|
|
30.47101 31.96241 37.00400 43.20268
|
|
kpt# 60, nband= 12, wtk= 1.00000, kpt= 0.8214 0.5000 0.8214 (reduced coord)
|
|
-6.27445 0.42915 4.93335 8.46778 19.45102 21.39806 22.67920 26.11963
|
|
30.69792 32.61986 36.60707 41.67922
|
|
kpt# 61, nband= 12, wtk= 1.00000, kpt= 0.8571 0.5000 0.8571 (reduced coord)
|
|
-6.05954 -0.48080 6.00898 8.42178 19.45392 21.16238 22.06674 26.43883
|
|
31.08667 33.62281 36.38279 40.30946
|
|
kpt# 62, nband= 12, wtk= 1.00000, kpt= 0.8929 0.5000 0.8929 (reduced coord)
|
|
-5.76796 -1.30545 6.97600 8.44552 19.50865 20.85734 21.50146 26.59716
|
|
31.61679 34.79711 36.24830 39.26840
|
|
kpt# 63, nband= 12, wtk= 1.00000, kpt= 0.9286 0.5000 0.9286 (reduced coord)
|
|
-5.41646 -2.01446 7.68933 8.59238 19.56140 20.61153 21.03375 26.62390
|
|
32.21383 35.52757 36.60406 38.67012
|
|
kpt# 64, nband= 12, wtk= 1.00000, kpt= 0.9643 0.5000 0.9643 (reduced coord)
|
|
-5.04733 -2.55607 7.99743 8.92174 19.57520 20.48130 20.72853 26.58700
|
|
32.75531 35.50179 37.47268 38.66518
|
|
kpt# 65, nband= 12, wtk= 1.00000, kpt= 1.0000 0.5000 1.0000 (reduced coord)
|
|
-4.76637 -2.81663 8.08093 9.16974 19.56538 20.43886 20.67234 26.55496
|
|
33.08332 35.46463 37.98277 39.20405
|
|
kpt# 66, nband= 12, wtk= 1.00000, kpt= 0.9750 0.4750 0.9500 (reduced coord)
|
|
-4.62650 -2.93859 7.89090 8.20925 19.38599 19.98388 20.41598 27.31011
|
|
32.66082 35.57449 37.32782 38.14087
|
|
kpt# 67, nband= 12, wtk= 1.00000, kpt= 0.9500 0.4500 0.9000 (reduced coord)
|
|
-4.53893 -2.82242 7.27460 7.89216 19.24446 20.03597 21.03363 27.24820
|
|
32.00692 35.57100 37.42655 38.03723
|
|
kpt# 68, nband= 12, wtk= 1.00000, kpt= 0.9250 0.4250 0.8500 (reduced coord)
|
|
-4.35312 -2.60525 6.39676 7.41681 19.07436 20.15688 21.97280 27.25703
|
|
31.07302 35.52747 37.58620 38.36070
|
|
kpt# 69, nband= 12, wtk= 1.00000, kpt= 0.9000 0.4000 0.8000 (reduced coord)
|
|
-4.08484 -2.29916 5.42663 6.81386 19.00426 20.36403 23.15441 26.93178
|
|
30.03566 35.37457 37.72876 39.21342
|
|
kpt# 70, nband= 12, wtk= 1.00000, kpt= 0.8750 0.3750 0.7500 (reduced coord)
|
|
-3.73158 -1.91499 4.43292 6.11345 19.12561 20.65648 24.34807 26.38120
|
|
29.16002 35.11408 37.97101 40.46914
|
|
kpt# 71, nband= 12, wtk= 1.00000, kpt= 0.8500 0.3500 0.7000 (reduced coord)
|
|
-3.32418 -1.47585 3.44733 5.29713 19.41257 20.98384 25.01004 25.83585
|
|
28.78930 34.85325 38.56701 41.86274
|
|
kpt# 72, nband= 12, wtk= 1.00000, kpt= 0.8250 0.3250 0.6500 (reduced coord)
|
|
-2.81362 -1.01442 2.56887 4.47682 19.92296 21.38883 24.81957 25.17004
|
|
29.43907 34.42391 39.12398 42.97639
|
|
kpt# 73, nband= 12, wtk= 1.00000, kpt= 0.8000 0.3000 0.6000 (reduced coord)
|
|
-2.24266 -0.64830 1.90380 3.64046 20.53794 21.78582 24.20801 24.51297
|
|
30.55116 33.90460 39.86190 43.26925
|
|
kpt# 74, nband= 12, wtk= 1.00000, kpt= 0.7750 0.2750 0.5500 (reduced coord)
|
|
-1.62445 -0.63269 1.71324 2.81416 21.14046 21.92914 23.71211 24.02656
|
|
31.56576 33.28046 40.87484 42.86740
|
|
kpt# 75, nband= 12, wtk= 1.00000, kpt= 0.7500 0.2500 0.5000 (reduced coord)
|
|
-1.04701 -1.04701 2.11857 2.11857 21.69310 21.69310 23.65461 23.65461
|
|
32.48645 32.48645 41.89029 41.89029
|
|
kpt# 76, nband= 12, wtk= 1.00000, kpt= 0.7250 0.2250 0.4500 (reduced coord)
|
|
-1.64882 -0.62072 1.73029 2.80177 21.05033 21.95216 23.68075 24.08574
|
|
31.55422 33.27289 40.75039 42.83174
|
|
kpt# 77, nband= 12, wtk= 1.00000, kpt= 0.7000 0.2000 0.4000 (reduced coord)
|
|
-2.25882 -0.64521 1.91507 3.62433 20.45866 21.77555 24.22239 24.54455
|
|
30.57975 33.89008 39.69988 43.21329
|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.6750 0.1750 0.3500 (reduced coord)
|
|
-2.92062 -1.05090 2.57883 4.44358 19.72003 21.17926 24.86859 25.32947
|
|
29.27382 34.30664 38.60320 43.85545
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.6500 0.1500 0.3000 (reduced coord)
|
|
-3.46755 -1.51524 3.43872 5.22774 19.28365 20.82222 25.05692 25.72634
|
|
28.68467 34.69183 37.86493 42.03759
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.6250 0.1250 0.2500 (reduced coord)
|
|
-3.93342 -1.95706 4.39860 5.97373 19.01224 20.49029 24.33661 26.08101
|
|
29.05596 34.97423 37.30789 40.34694
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.6000 0.1000 0.2000 (reduced coord)
|
|
-4.31460 -2.33869 5.38544 6.64211 18.90644 20.19719 23.14550 26.33089
|
|
29.96508 35.16311 36.92649 38.92950
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.5750 0.0750 0.1500 (reduced coord)
|
|
-4.61028 -2.64442 6.33334 7.19677 18.94572 19.93972 21.93139 26.43920
|
|
30.97680 35.25457 36.72650 37.89015
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.5500 0.0500 0.1000 (reduced coord)
|
|
-4.82027 -2.86657 7.15571 7.60939 19.07760 19.69058 20.94098 26.42319
|
|
31.85908 35.25116 36.71102 37.26376
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.5250 0.0250 0.0500 (reduced coord)
|
|
-4.94530 -3.00124 7.73517 7.86239 19.21877 19.42129 20.36889 26.35451
|
|
32.44386 35.19880 36.82543 36.97848
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
|
|
================================================================================
|
|
== DATASET 26 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 26, }
|
|
dimensions: {natom: 2, nkpt: 85, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 22.
|
|
|
|
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 25.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 21.
|
|
|
|
mkfilename : get1den/=0, take file _DEN from output of DATASET 24.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.5000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 1.93514
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
|
|
- 6.00000 4.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 4.35103316
|
|
--- l ekb(1:nproj) -->
|
|
0 6.431505 0.400560
|
|
1 -4.185684 -0.892924
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 2 ipert= 1
|
|
3) idir= 3 ipert= 1
|
|
4) idir= 1 ipert= 2
|
|
5) idir= 2 ipert= 2
|
|
6) idir= 3 ipert= 2
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.191E-10; max= 99.989E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.01084286E+04 eigvalue= -8.98403921E+02 local= -1.02502045E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.20307980E+02 Hartree= 6.37520678E+01 xc= -1.03577211E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.08237053E+03 enl0= 8.86056010E+03 enl1= -5.07337332E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.09978959E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730977E+01 fr.nonlo= 2.61571495E+04 Ewald= 5.74932263E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717694E+00 frxc 2 = 8.46330750E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5268376020E+04 Ha. Also 2DEtotal= 0.143359802204E+06 eV
|
|
(2DErelax= -2.0997895939E+04 Ha. 2DEnonrelax= 2.6266271959E+04 Ha)
|
|
( non-var. 2DEtotal : 7.8925136888E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.393E-10; max= 99.800E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.02890167E+04 eigvalue= -8.76387917E+02 local= -1.02825481E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.50413383E+02 Hartree= 3.14183365E+01 xc= -9.88425919E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.09838134E+03 enl0= 9.14681475E+03 enl1= -5.21043667E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.18579693E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730947E+01 fr.nonlo= 2.67238446E+04 Ewald= 2.28311402E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717693E+00 frxc 2 = 8.46330738E+00
|
|
Resulting in :
|
|
2DEtotal= 0.4940335636E+04 Ha. Also 2DEtotal= 0.134433369376E+06 eV
|
|
(2DErelax= -2.1857969284E+04 Ha. 2DEnonrelax= 2.6798304920E+04 Ha)
|
|
( non-var. 2DEtotal : 6.7091485974E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.373E-10; max= 99.634E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.99061214E+04 eigvalue= -8.44495766E+02 local= -1.00276389E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.50413623E+02 Hartree= 3.14186452E+01 xc= -9.88435695E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.12914675E+03 enl0= 8.69544778E+03 enl1= -5.10976281E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.13679262E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730946E+01 fr.nonlo= 2.61945348E+04 Ewald= 2.28311402E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717692E+00 frxc 2 = 8.46330734E+00
|
|
Resulting in :
|
|
2DEtotal= 0.4901068985E+04 Ha. Also 2DEtotal= 0.133364869463E+06 eV
|
|
(2DErelax= -2.1367926155E+04 Ha. 2DEnonrelax= 2.6268995140E+04 Ha)
|
|
( non-var. 2DEtotal : 6.4497429988E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.259E-10; max= 99.780E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.01105278E+04 eigvalue= -8.98252568E+02 local= -1.02523659E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.20308414E+02 Hartree= 6.37521336E+01 xc= -1.03577622E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.08831766E+03 enl0= 8.85832657E+03 enl1= -5.07291529E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.09895133E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730985E+01 fr.nonlo= 2.61571261E+04 Ewald= 5.74932263E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717665E+00 frxc 2 = 8.46330874E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5276735252E+04 Ha. Also 2DEtotal= 0.143587268469E+06 eV
|
|
(2DErelax= -2.0989513281E+04 Ha. 2DEnonrelax= 2.6266248533E+04 Ha)
|
|
( non-var. 2DEtotal : 7.9151789684E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.351E-10; max= 99.509E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.02721001E+04 eigvalue= -8.75847343E+02 local= -1.02770677E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.50414875E+02 Hartree= 3.14188757E+01 xc= -9.88445655E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.12218964E+03 enl0= 9.14539979E+03 enl1= -5.21068188E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.18489249E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730990E+01 fr.nonlo= 2.67238890E+04 Ewald= 2.28311402E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717669E+00 frxc 2 = 8.46330892E+00
|
|
Resulting in :
|
|
2DEtotal= 0.4949424506E+04 Ha. Also 2DEtotal= 0.134680690126E+06 eV
|
|
(2DErelax= -2.1848924857E+04 Ha. 2DEnonrelax= 2.6798349363E+04 Ha)
|
|
( non-var. 2DEtotal : 6.6973250193E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.984E-10; max= 99.353E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.99054345E+04 eigvalue= -8.44172412E+02 local= -1.00253737E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.50414179E+02 Hartree= 3.14187119E+01 xc= -9.88440403E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.13261777E+03 enl0= 8.69342612E+03 enl1= -5.11022823E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.13692299E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22731006E+01 fr.nonlo= 2.61945542E+04 Ewald= 2.28311402E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717668E+00 frxc 2 = 8.46330891E+00
|
|
Resulting in :
|
|
2DEtotal= 0.4899784748E+04 Ha. Also 2DEtotal= 0.133329923609E+06 eV
|
|
(2DErelax= -2.1369229850E+04 Ha. 2DEnonrelax= 2.6269014598E+04 Ha)
|
|
( non-var. 2DEtotal : 6.4266636106E+02 Ha)
|
|
|
|
Components of the Sternheimer part only of the second-order derivatives of the electronic energy,
|
|
EIGR2D, in Ha unit.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -6.7088607235E+00 0.0000000000E+00
|
|
1 1 2 1 -1.8513693614E+00 3.6495015642E-03
|
|
1 1 3 1 -1.8440053903E+00 -6.1238873605E-04
|
|
2 1 1 1 -1.8513693614E+00 -3.6495015642E-03
|
|
2 1 2 1 -3.6991511760E+00 0.0000000000E+00
|
|
2 1 3 1 -1.8503066500E+00 -1.0218443509E-02
|
|
3 1 1 1 -1.8440053903E+00 6.1238873605E-04
|
|
3 1 2 1 -1.8503066500E+00 1.0218443509E-02
|
|
3 1 3 1 -3.6822434336E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 3.8339513867E-09 0.0000000000E+00
|
|
1 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 789.2513688753 0.0000000000
|
|
1 1 2 1 -48.6342903614 -194.9373860537
|
|
1 1 3 1 314.8236927097 -435.1443911590
|
|
1 1 1 2 -209.5450112299 66.7255731794
|
|
1 1 2 2 -21.8364001327 137.6526527478
|
|
1 1 3 2 -121.1501522678 178.2618744563
|
|
|
|
2 1 1 1 83.5095783584 278.5728944514
|
|
2 1 2 1 670.9148597303 0.0000000000
|
|
2 1 3 1 284.1901527016 -546.9056210401
|
|
2 1 1 2 -204.2493014994 121.5092883186
|
|
2 1 2 2 -376.4138696562 136.0620095076
|
|
2 1 3 2 -89.5427102785 86.4738139580
|
|
|
|
3 1 1 1 392.4801357868 479.7341880335
|
|
3 1 2 1 274.4185279689 504.2143477538
|
|
3 1 3 1 644.9742998750 0.0000000000
|
|
3 1 1 2 -140.6756590209 99.1318060910
|
|
3 1 2 2 -109.3050912865 167.9860752842
|
|
3 1 3 2 -310.0005017626 7.7106833297
|
|
|
|
1 2 1 1 -207.9810093710 -70.7874125644
|
|
1 2 2 1 -16.1644241265 -134.0407940518
|
|
1 2 3 1 -119.7064843651 -172.1646903684
|
|
1 2 1 2 791.5178968267 0.0000000000
|
|
1 2 2 2 -50.6331576800 192.1366451222
|
|
1 2 3 2 321.4513168017 428.6348337288
|
|
|
|
2 2 1 1 -200.5444284274 -123.7782376011
|
|
2 2 2 1 -365.6504977994 -135.2099469739
|
|
2 2 3 1 -88.8629705771 -84.2100320359
|
|
2 2 1 2 82.4955579514 -281.9064691383
|
|
2 2 2 2 669.7325019224 0.0000000000
|
|
2 2 3 2 283.6982469571 545.0598148873
|
|
|
|
3 2 1 1 -139.5391881156 -103.4768416595
|
|
3 2 2 1 -102.3154521637 -168.3708744821
|
|
3 2 3 1 -306.8980796490 -10.0905450948
|
|
3 2 1 2 396.7955298100 -482.6376118799
|
|
3 2 2 2 275.4615810601 -505.1404091695
|
|
3 2 3 2 642.6663610461 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 43.1274410954 -3.8360269564
|
|
1 1 2 1 -15.5510908650 -1.1806787853
|
|
1 1 3 1 1.4894923697 35.2193476396
|
|
1 1 1 2 -13.6210786246 -1.6069231742
|
|
1 1 2 2 1.1246515282 -2.1671177990
|
|
1 1 3 2 -7.2015475112 9.0760331707
|
|
|
|
2 1 1 1 -19.4755366700 4.9348852810
|
|
2 1 2 1 49.8020258567 0.0818204607
|
|
2 1 3 1 -0.5053578690 8.9478494668
|
|
2 1 1 2 1.1140187852 5.0437486041
|
|
2 1 2 2 -16.4480172984 -0.5774777875
|
|
2 1 3 2 9.8956967440 2.5681620592
|
|
|
|
3 1 1 1 -4.0035175022 -33.2178137424
|
|
3 1 2 1 1.9404579238 -10.8641629867
|
|
3 1 3 1 19.6182481406 1.8344930592
|
|
3 1 1 2 1.8736380518 6.1417730455
|
|
3 1 2 2 2.5840545164 5.3954909963
|
|
3 1 3 2 -14.8437255998 -1.3958588328
|
|
|
|
1 2 1 1 -13.3710049971 1.4541767180
|
|
1 2 2 1 0.9795475387 2.0409650621
|
|
1 2 3 1 -6.9093311372 -9.0644404009
|
|
1 2 1 2 42.9343621805 4.1227568435
|
|
1 2 2 2 -15.7811894351 1.1032940158
|
|
1 2 3 2 1.7660427925 -35.4219274551
|
|
|
|
2 2 1 1 1.2659411047 -4.8200627500
|
|
2 2 2 1 -16.4263880039 0.4190380341
|
|
2 2 3 1 9.8289822191 -2.6852397370
|
|
2 2 1 2 -19.5329437380 -5.1328558956
|
|
2 2 2 2 50.0754142293 -0.0931949637
|
|
2 2 3 2 -0.4377817783 -8.9171664774
|
|
|
|
3 2 1 1 1.9709162340 -5.7473155263
|
|
3 2 2 1 2.4428306142 -5.3078173468
|
|
3 2 3 1 -14.5170075417 1.2190492729
|
|
3 2 1 2 -3.8400753905 32.9978663786
|
|
3 2 2 2 2.1560322518 10.7090572081
|
|
3 2 3 2 19.2651878509 -1.6986957670
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
-3.335540E-02 -1.041237E-02 4.214980E-02 5.158508E-02 5.538106E-02
|
|
6.312422E-02
|
|
Phonon energies in meV :
|
|
- -9.076466E+02 -2.833350E+02 1.146954E+03 1.403701E+03 1.506995E+03
|
|
- 1.717697E+03
|
|
Phonon frequencies in cm-1 :
|
|
- -7.320664E+03 -2.285251E+03 9.250811E+03 1.132162E+04 1.215474E+04
|
|
- 1.385416E+04
|
|
Phonon frequencies in Thz :
|
|
- -2.194680E+02 -6.851011E+01 2.773323E+02 3.394135E+02 3.643899E+02
|
|
- 4.153374E+02
|
|
Phonon energies in Kelvin :
|
|
- -1.053279E+04 -3.287963E+03 1.330984E+04 1.628926E+04 1.748793E+04
|
|
- 1.993303E+04
|
|
Components of second-order derivatives of the electronic energy, EIGR2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -6.2956178559E+00 0.0000000000E+00
|
|
1 1 2 1 -2.3752469225E+00 -7.2898660338E-07
|
|
1 1 3 1 -2.3752789183E+00 -1.9300266984E-05
|
|
2 1 1 1 -2.3752469225E+00 7.2898660451E-07
|
|
2 1 2 1 -4.7504990624E+00 0.0000000000E+00
|
|
2 1 3 1 -2.3752653884E+00 1.1647860036E-05
|
|
3 1 1 1 -2.3752789183E+00 1.9300266983E-05
|
|
3 1 2 1 -2.3752653884E+00 -1.1647860036E-05
|
|
3 1 3 1 -4.7505635298E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 3.8339513867E-09 0.0000000000E+00
|
|
1 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
|
|
================================================================================
|
|
|
|
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
|
|
Warning : the total shift must be computed through anaddb,
|
|
here, only the contribution of one q point is printed.
|
|
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
|
|
|
|
Eigenvalues (hartree) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 85 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.00047 -0.00133 -0.00347 -0.00347 -0.00168 -0.00168 -0.00020 -0.00309
|
|
-0.00422 -0.00416 -0.00145 -0.00145
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.01269 -0.03614 -0.09449 -0.09449 -0.04578 -0.04578 -0.00555 -0.08421
|
|
-0.11484 -0.11331 -0.03942 -0.03942
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 31 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 31, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
|
|
- 6.00000 4.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 4.35103316
|
|
--- l ekb(1:nproj) -->
|
|
0 6.431505 0.400560
|
|
1 -4.185684 -0.892924
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 796.875 796.819
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 31, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -11.922725882413 -1.192E+01 2.911E-01 8.328E+01
|
|
ETOT 2 -11.945614661826 -2.289E-02 4.807E-04 2.574E-01
|
|
ETOT 3 -11.945657908321 -4.325E-05 1.083E-04 1.417E-02
|
|
ETOT 4 -11.945656809427 1.099E-06 1.813E-04 1.334E-02
|
|
ETOT 5 -11.945661647118 -4.838E-06 4.552E-05 6.709E-05
|
|
ETOT 6 -11.945661669075 -2.196E-08 7.565E-05 1.946E-07
|
|
ETOT 7 -11.945661669117 -4.190E-11 1.774E-05 2.109E-10
|
|
|
|
At SCF step 7 vres2 = 2.11E-10 < tolvrs= 1.00E-08 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633560E-10
|
|
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886231E-09
|
|
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220361E-10
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 31, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: -4.190E-11, res2: 2.109E-10, residm: 1.774E-05, diffor: null, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.11969954E-03, 5.46220361E-10, 1.60886231E-09, ]
|
|
- [ 5.46220361E-10, -1.11969968E-03, -2.37633560E-10, ]
|
|
- [ 1.60886231E-09, -2.37633560E-10, -1.11969963E-03, ]
|
|
pressure_GPa: 3.2943E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -5.55241283E-09, 5.17370941E-08, 1.98690828E-08, ]
|
|
- [ 5.55241283E-09, -5.17370941E-08, -1.98690828E-08, ]
|
|
force_length_stats: {min: 5.56986234E-08, max: 5.56986234E-08, mean: 5.56986234E-08, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 18.537E-08; max= 17.738E-06
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 1.6874E-07; max dE/dt= 2.5063E-07; dE/dt below (all hartree)
|
|
1 -0.000000227342 -0.000000033092 -0.000000110461
|
|
2 0.000000250629 0.000000062472 0.000000197822
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000555241 0.00000005173709 0.00000001986908
|
|
2 0.00000000555241 -0.00000005173709 -0.00000001986908
|
|
frms,max,avg= 3.2157615E-08 5.1737094E-08 -7.000E-09 -6.088E-09 2.599E-09 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000028551652 0.00000266042812 0.00000102170923
|
|
2 0.00000028551652 -0.00000266042812 -0.00000102170923
|
|
frms,max,avg= 1.6536109E-06 2.6604281E-06 -3.600E-07 -3.130E-07 1.336E-07 e/A
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS31_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.39943 Average Vxc (hartree)= -0.50614
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39271 1.40208
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 10.86906 Average Vxc (eV)= -13.77273
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
|
|
29.91320 37.89256 37.89763 38.15260
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 31, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.14467682998358E+00
|
|
hartree : 1.03359821989624E+00
|
|
xc : -4.39530758336601E+00
|
|
Ewald energy : -1.29121750870816E+01
|
|
psp_core : 9.36307617913891E-01
|
|
local_psp : -4.85465180578579E+00
|
|
non_local_psp : -8.98109860677279E-01
|
|
total_energy : -1.19456616691169E+01
|
|
total_energy_eV : -3.25057985140029E+02
|
|
band_energy : 6.06254650255859E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633560E-10
|
|
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886231E-09
|
|
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220361E-10
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.2943E+01 GPa]
|
|
- sigma(1 1)= -3.29426922E+01 sigma(3 2)= -6.99141954E-06
|
|
- sigma(2 2)= -3.29426964E+01 sigma(3 1)= 4.73343553E-05
|
|
- sigma(3 3)= -3.29426948E+01 sigma(2 1)= 1.60703551E-05
|
|
|
|
================================================================================
|
|
== DATASET 32 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 32, }
|
|
dimensions: {natom: 2, nkpt: 85, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 31.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 31.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file teph_tdep_legacy_4o_DS31_WFK.nc
|
|
|
|
================================================================================
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS32_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
1.15E-14 8.93E-15 1.49E-14 1.23E-14 1.30E-14 1.65E-14 1.37E-14 2.13E-14
|
|
1.89E-14 1.73E-14 4.05E-14 2.38E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
Non-SCF case, kpt 2 ( 0.45833 0.00000 0.00000), residuals and eigenvalues=
|
|
9.65E-09 1.43E-09 7.19E-09 7.19E-09 3.93E-09 3.93E-09 3.29E-09 2.99E-09
|
|
1.71E-09 3.73E-09 1.37E-09 1.37E-09
|
|
-2.0096E-01 -9.1268E-02 2.9321E-01 2.9321E-01 7.0843E-01 7.0843E-01
|
|
7.4185E-01 9.6702E-01 1.1952E+00 1.2972E+00 1.3447E+00 1.3447E+00
|
|
Non-SCF case, kpt 3 ( 0.41667 0.00000 0.00000), residuals and eigenvalues=
|
|
6.41E-09 1.10E-09 9.51E-09 9.51E-09 1.00E-09 1.00E-09 3.79E-09 1.56E-09
|
|
1.56E-09 3.81E-09 4.46E-09 4.46E-09
|
|
-2.3215E-01 -5.1166E-02 2.9666E-01 2.9666E-01 7.0803E-01 7.0803E-01
|
|
7.3925E-01 9.6619E-01 1.1849E+00 1.3079E+00 1.3170E+00 1.3170E+00
|
|
Non-SCF case, kpt 4 ( 0.37500 0.00000 0.00000), residuals and eigenvalues=
|
|
3.43E-09 5.99E-09 1.17E-09 1.17E-09 9.27E-09 9.27E-09 3.72E-09 7.99E-09
|
|
2.21E-09 3.96E-09 3.96E-09 9.27E-10
|
|
-2.6362E-01 -4.9704E-03 3.0236E-01 3.0236E-01 7.0660E-01 7.0660E-01
|
|
7.3482E-01 9.6426E-01 1.1740E+00 1.2844E+00 1.2844E+00 1.3188E+00
|
|
Non-SCF case, kpt 5 ( 0.33333 0.00000 0.00000), residuals and eigenvalues=
|
|
9.82E-10 1.49E-09 2.61E-09 2.61E-09 2.45E-09 2.45E-09 6.12E-10 2.19E-09
|
|
6.47E-09 1.59E-09 1.59E-09 5.80E-09
|
|
-2.9285E-01 4.4556E-02 3.1026E-01 3.1026E-01 7.0313E-01 7.0313E-01
|
|
7.2835E-01 9.6070E-01 1.1651E+00 1.2550E+00 1.2550E+00 1.3264E+00
|
|
Non-SCF case, kpt 6 ( 0.29167 0.00000 0.00000), residuals and eigenvalues=
|
|
5.53E-09 4.18E-09 4.12E-09 4.12E-09 4.04E-09 4.04E-09 1.48E-09 4.70E-09
|
|
1.37E-09 9.24E-09 9.24E-09 2.27E-09
|
|
-3.1913E-01 9.6340E-02 3.2023E-01 3.2023E-01 6.9648E-01 6.9648E-01
|
|
7.1960E-01 9.5540E-01 1.1588E+00 1.2336E+00 1.2336E+00 1.3298E+00
|
|
Non-SCF case, kpt 7 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
1.61E-09 2.02E-09 3.00E-09 1.07E-09 3.40E-09 2.63E-09 2.07E-09 2.67E-09
|
|
1.36E-09 1.97E-09 2.81E-09 1.98E-09
|
|
-3.4215E-01 1.4960E-01 3.3207E-01 3.3207E-01 6.8591E-01 6.8591E-01
|
|
7.0811E-01 9.4864E-01 1.1534E+00 1.2231E+00 1.2231E+00 1.3309E+00
|
|
Non-SCF case, kpt 8 ( 0.20833 0.00000 0.00000), residuals and eigenvalues=
|
|
5.42E-09 1.22E-09 1.49E-09 1.75E-09 2.71E-09 8.83E-09 9.89E-09 1.14E-09
|
|
8.34E-10 2.68E-09 7.11E-09 2.57E-09
|
|
-3.6179E-01 2.0345E-01 3.4542E-01 3.4542E-01 6.7142E-01 6.7142E-01
|
|
6.9347E-01 9.4124E-01 1.1464E+00 1.2247E+00 1.2247E+00 1.3338E+00
|
|
Non-SCF case, kpt 9 ( 0.16667 0.00000 0.00000), residuals and eigenvalues=
|
|
1.58E-09 5.35E-10 1.57E-09 8.20E-09 1.83E-09 3.70E-09 6.55E-09 2.72E-09
|
|
4.36E-10 5.43E-09 7.92E-09 4.74E-09
|
|
-3.7794E-01 2.5665E-01 3.5971E-01 3.5971E-01 6.5401E-01 6.5401E-01
|
|
6.7537E-01 9.3406E-01 1.1361E+00 1.2386E+00 1.2386E+00 1.3423E+00
|
|
Non-SCF case, kpt 10 ( 0.12500 0.00000 0.00000), residuals and eigenvalues=
|
|
5.55E-09 3.60E-09 4.62E-09 5.59E-09 3.52E-09 3.10E-09 3.16E-09 4.36E-09
|
|
2.92E-09 3.57E-09 2.98E-09 1.58E-09
|
|
-3.9054E-01 3.0738E-01 3.7401E-01 3.7401E-01 6.3566E-01 6.3566E-01
|
|
6.5402E-01 9.2786E-01 1.1235E+00 1.2639E+00 1.2639E+00 1.3576E+00
|
|
Non-SCF case, kpt 11 ( 0.08333 0.00000 0.00000), residuals and eigenvalues=
|
|
7.43E-09 9.42E-10 1.40E-09 2.47E-09 7.88E-09 8.99E-10 6.16E-09 5.30E-09
|
|
5.58E-09 5.11E-09 1.44E-07 1.25E-06
|
|
-3.9957E-01 3.5250E-01 3.8681E-01 3.8681E-01 6.1898E-01 6.1898E-01
|
|
6.3109E-01 9.2314E-01 1.1112E+00 1.2995E+00 1.2995E+00 1.3769E+00
|
|
Non-SCF case, kpt 12 ( 0.04167 0.00000 0.00000), residuals and eigenvalues=
|
|
4.11E-10 1.86E-09 5.04E-09 7.43E-09 9.10E-09 6.84E-10 4.54E-09 3.83E-09
|
|
3.87E-09 2.14E-09 3.35E-08 8.48E-07
|
|
-4.0500E-01 3.8623E-01 3.9601E-01 3.9601E-01 6.0702E-01 6.0702E-01
|
|
6.1115E-01 9.2022E-01 1.1024E+00 1.3442E+00 1.3442E+00 1.3946E+00
|
|
Non-SCF case, kpt 13 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.36E-15 7.49E-15 1.62E-14 8.30E-15 1.61E-14 1.28E-14 8.27E-15 1.03E-14
|
|
1.28E-14 9.47E-09 4.22E-06 3.31E-14
|
|
-4.0681E-01 3.9943E-01 3.9943E-01 3.9943E-01 6.0260E-01 6.0260E-01
|
|
6.0260E-01 9.1923E-01 1.0993E+00 1.3925E+00 1.3925E+00 1.4021E+00
|
|
Non-SCF case, kpt 14 ( 0.00000 0.03571 0.03571), residuals and eigenvalues=
|
|
1.24E-10 6.96E-09 3.91E-09 6.64E-10 5.50E-10 2.49E-09 8.94E-09 2.28E-09
|
|
1.12E-09 8.20E-09 2.40E-06 1.04E-07
|
|
-4.0504E-01 3.9166E-01 3.9166E-01 3.9526E-01 6.0120E-01 6.1187E-01
|
|
6.1187E-01 9.2005E-01 1.1024E+00 1.3180E+00 1.3948E+00 1.4063E+00
|
|
Non-SCF case, kpt 15 ( 0.00000 0.07143 0.07143), residuals and eigenvalues=
|
|
1.16E-09 3.57E-09 5.13E-09 3.57E-09 7.79E-09 1.72E-09 7.07E-09 2.08E-09
|
|
6.26E-09 6.50E-09 3.75E-06 2.49E-08
|
|
-3.9972E-01 3.7185E-01 3.7185E-01 3.8311E-01 5.9708E-01 6.3616E-01
|
|
6.3616E-01 9.2075E-01 1.1115E+00 1.2447E+00 1.4015E+00 1.4187E+00
|
|
Non-SCF case, kpt 16 ( 0.00000 0.10714 0.10714), residuals and eigenvalues=
|
|
8.98E-10 6.55E-10 6.89E-10 6.85E-09 8.02E-10 3.80E-09 7.43E-09 9.28E-09
|
|
2.61E-09 6.35E-09 3.15E-06 3.02E-07
|
|
-3.9087E-01 3.4595E-01 3.4595E-01 3.6379E-01 5.9080E-01 6.6944E-01
|
|
6.6944E-01 9.1582E-01 1.1258E+00 1.1855E+00 1.4127E+00 1.4394E+00
|
|
Non-SCF case, kpt 17 ( 0.00000 0.14286 0.14286), residuals and eigenvalues=
|
|
6.20E-09 1.82E-09 2.01E-09 3.23E-10 2.03E-09 4.24E-09 7.64E-09 3.19E-09
|
|
7.61E-09 3.52E-09 3.13E-06 3.13E-07
|
|
-3.7851E-01 3.1807E-01 3.1807E-01 3.3835E-01 5.8310E-01 7.0755E-01
|
|
7.0755E-01 8.9756E-01 1.1440E+00 1.1487E+00 1.4284E+00 1.4681E+00
|
|
Non-SCF case, kpt 18 ( 0.00000 0.17857 0.17857), residuals and eigenvalues=
|
|
3.17E-10 3.92E-09 6.22E-09 1.15E-09 4.49E-09 1.08E-09 2.74E-09 9.90E-09
|
|
5.26E-09 4.74E-09 1.81E-06 1.59E-07
|
|
-3.6268E-01 2.9040E-01 2.9040E-01 3.0776E-01 5.7471E-01 7.4806E-01
|
|
7.4806E-01 8.6323E-01 1.1365E+00 1.1648E+00 1.4486E+00 1.5041E+00
|
|
Non-SCF case, kpt 19 ( 0.00000 0.21429 0.21429), residuals and eigenvalues=
|
|
3.34E-10 4.79E-09 2.76E-09 3.71E-09 8.28E-10 3.21E-09 4.61E-09 7.38E-10
|
|
2.15E-09 1.98E-09 7.00E-07 1.80E-07
|
|
-3.4340E-01 2.6418E-01 2.6418E-01 2.7286E-01 5.6639E-01 7.8959E-01
|
|
7.8959E-01 8.1893E-01 1.1418E+00 1.1866E+00 1.4732E+00 1.5465E+00
|
|
Non-SCF case, kpt 20 ( 0.00000 0.25000 0.25000), residuals and eigenvalues=
|
|
1.09E-09 6.40E-10 6.29E-09 7.26E-09 1.54E-09 8.33E-10 9.99E-09 9.63E-10
|
|
4.69E-09 7.63E-09 2.58E-07 1.99E-07
|
|
-3.2074E-01 2.3439E-01 2.4013E-01 2.4013E-01 5.5883E-01 7.7230E-01
|
|
8.3118E-01 8.3118E-01 1.1561E+00 1.2078E+00 1.5023E+00 1.5929E+00
|
|
Non-SCF case, kpt 21 ( 0.00000 0.28571 0.28571), residuals and eigenvalues=
|
|
5.57E-09 6.83E-10 4.38E-09 4.38E-09 7.07E-09 1.08E-09 5.13E-09 5.13E-09
|
|
9.25E-09 5.32E-09 1.34E-08 1.65E-08
|
|
-2.9478E-01 1.9299E-01 2.1870E-01 2.1870E-01 5.5259E-01 7.2794E-01
|
|
8.7201E-01 8.7201E-01 1.1739E+00 1.2270E+00 1.6375E+00 1.6375E+00
|
|
Non-SCF case, kpt 22 ( 0.00000 0.32143 0.32143), residuals and eigenvalues=
|
|
9.19E-10 4.16E-10 1.90E-09 1.90E-09 1.92E-09 9.54E-10 7.42E-09 7.42E-09
|
|
4.54E-09 1.77E-09 1.66E-09 2.49E-09
|
|
-2.6560E-01 1.4937E-01 2.0020E-01 2.0020E-01 5.4817E-01 6.8804E-01
|
|
9.1119E-01 9.1119E-01 1.1923E+00 1.2430E+00 1.6667E+00 1.6667E+00
|
|
Non-SCF case, kpt 23 ( 0.00000 0.35714 0.35714), residuals and eigenvalues=
|
|
8.19E-09 7.77E-09 1.99E-09 1.99E-09 4.79E-09 6.90E-10 4.12E-09 4.12E-09
|
|
1.58E-09 4.40E-09 4.60E-09 4.48E-09
|
|
-2.3334E-01 1.0419E-01 1.8484E-01 1.8484E-01 5.4597E-01 6.5343E-01
|
|
9.4756E-01 9.4756E-01 1.2098E+00 1.2550E+00 1.6658E+00 1.6658E+00
|
|
Non-SCF case, kpt 24 ( 0.00000 0.39286 0.39286), residuals and eigenvalues=
|
|
1.48E-09 2.14E-09 1.01E-09 1.01E-09 5.71E-10 3.29E-10 1.11E-09 1.11E-09
|
|
5.26E-09 5.35E-09 4.42E-09 4.40E-09
|
|
-1.9815E-01 5.8217E-02 1.7275E-01 1.7275E-01 5.4637E-01 6.2427E-01
|
|
9.7958E-01 9.7958E-01 1.2255E+00 1.2624E+00 1.6444E+00 1.6444E+00
|
|
Non-SCF case, kpt 25 ( 0.00000 0.42857 0.42857), residuals and eigenvalues=
|
|
6.97E-09 1.79E-09 4.23E-09 4.23E-09 2.77E-09 2.61E-09 4.85E-09 4.85E-09
|
|
7.83E-09 9.42E-09 1.44E-09 1.43E-09
|
|
-1.6025E-01 1.2195E-02 1.6406E-01 1.6406E-01 5.4975E-01 6.0036E-01
|
|
1.0052E+00 1.0052E+00 1.2392E+00 1.2652E+00 1.6200E+00 1.6200E+00
|
|
Non-SCF case, kpt 26 ( 0.00000 0.46429 0.46429), residuals and eigenvalues=
|
|
6.26E-10 2.08E-09 5.91E-09 5.91E-09 8.17E-09 4.79E-09 1.69E-09 1.69E-09
|
|
6.65E-10 7.72E-10 6.65E-09 6.65E-09
|
|
-1.1989E-01 -3.3209E-02 1.5881E-01 1.5881E-01 5.5646E-01 5.8137E-01
|
|
1.0220E+00 1.0220E+00 1.2504E+00 1.2639E+00 1.6022E+00 1.6022E+00
|
|
Non-SCF case, kpt 27 ( 0.00000 0.50000 0.50000), residuals and eigenvalues=
|
|
1.36E-14 1.01E-14 1.01E-14 1.29E-14 1.18E-14 1.78E-14 1.00E-14 1.59E-14
|
|
1.78E-14 1.72E-14 1.98E-13 8.46E-14
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
Non-SCF case, kpt 28 ( 0.03571 0.50000 0.53571), residuals and eigenvalues=
|
|
5.92E-09 5.92E-09 1.89E-09 1.89E-09 6.98E-09 6.98E-09 1.50E-09 1.50E-09
|
|
4.25E-09 4.25E-09 2.86E-09 2.86E-09
|
|
-7.6183E-02 -7.6183E-02 1.5293E-01 1.5293E-01 5.7428E-01 5.7428E-01
|
|
1.0245E+00 1.0245E+00 1.2543E+00 1.2543E+00 1.5880E+00 1.5880E+00
|
|
Non-SCF case, kpt 29 ( 0.07143 0.50000 0.57143), residuals and eigenvalues=
|
|
4.93E-10 4.93E-10 6.08E-10 6.08E-10 3.85E-10 3.85E-10 2.45E-09 2.45E-09
|
|
8.29E-09 8.29E-09 2.35E-09 2.35E-09
|
|
-7.2591E-02 -7.2591E-02 1.4159E-01 1.4159E-01 5.9543E-01 5.9543E-01
|
|
1.0139E+00 1.0139E+00 1.2423E+00 1.2423E+00 1.5707E+00 1.5707E+00
|
|
Non-SCF case, kpt 30 ( 0.10714 0.50000 0.60714), residuals and eigenvalues=
|
|
1.96E-09 1.96E-09 2.87E-09 2.87E-09 1.72E-09 1.72E-09 3.34E-09 3.34E-09
|
|
4.43E-09 4.43E-09 5.29E-09 5.29E-09
|
|
-6.6929E-02 -6.6929E-02 1.2563E-01 1.2563E-01 6.2770E-01 6.2770E-01
|
|
9.9476E-01 9.9476E-01 1.2262E+00 1.2262E+00 1.5529E+00 1.5529E+00
|
|
Non-SCF case, kpt 31 ( 0.14286 0.50000 0.64286), residuals and eigenvalues=
|
|
6.42E-09 6.42E-09 9.85E-10 9.85E-10 6.00E-09 6.00E-09 3.89E-09 3.89E-09
|
|
5.42E-09 5.42E-09 1.10E-08 1.10E-08
|
|
-5.9794E-02 -5.9794E-02 1.0806E-01 1.0806E-01 6.6796E-01 6.6796E-01
|
|
9.6622E-01 9.6622E-01 1.2103E+00 1.2103E+00 1.5388E+00 1.5388E+00
|
|
Non-SCF case, kpt 32 ( 0.17857 0.50000 0.67857), residuals and eigenvalues=
|
|
8.50E-10 8.50E-10 1.72E-09 1.72E-09 1.53E-09 1.53E-09 1.25E-09 1.25E-09
|
|
5.04E-09 5.04E-09 1.34E-09 1.34E-09
|
|
-5.2283E-02 -5.2283E-02 9.1881E-02 9.1881E-02 7.1289E-01 7.1289E-01
|
|
9.2941E-01 9.2941E-01 1.1981E+00 1.1981E+00 1.5292E+00 1.5292E+00
|
|
Non-SCF case, kpt 33 ( 0.21429 0.50000 0.71429), residuals and eigenvalues=
|
|
2.37E-09 2.37E-09 7.72E-10 7.72E-10 5.97E-09 5.97E-09 7.22E-09 7.22E-09
|
|
6.90E-09 6.90E-09 4.45E-09 4.45E-09
|
|
-4.6203E-02 -4.6203E-02 8.0150E-02 8.0150E-02 7.5739E-01 7.5739E-01
|
|
8.8927E-01 8.8927E-01 1.1908E+00 1.1908E+00 1.5237E+00 1.5237E+00
|
|
Non-SCF case, kpt 34 ( 0.25000 0.50000 0.75000), residuals and eigenvalues=
|
|
3.58E-09 3.58E-09 1.57E-09 1.57E-09 4.37E-09 4.37E-09 3.37E-09 3.37E-09
|
|
1.08E-09 1.08E-09 4.90E-09 4.90E-09
|
|
-4.3794E-02 -4.3794E-02 7.5777E-02 7.5777E-02 7.8270E-01 7.8270E-01
|
|
8.6526E-01 8.6526E-01 1.1883E+00 1.1883E+00 1.5220E+00 1.5220E+00
|
|
Non-SCF case, kpt 35 ( 0.27500 0.47500 0.75000), residuals and eigenvalues=
|
|
4.50E-09 1.84E-09 2.26E-09 9.17E-10 8.70E-10 3.47E-10 2.00E-09 3.62E-09
|
|
1.23E-09 2.79E-09 5.40E-09 7.36E-09
|
|
-5.7103E-02 -3.5037E-02 6.2273E-02 9.7759E-02 7.4556E-01 7.9210E-01
|
|
8.7511E-01 8.8434E-01 1.1639E+00 1.2121E+00 1.4923E+00 1.5501E+00
|
|
Non-SCF case, kpt 36 ( 0.30000 0.45000 0.75000), residuals and eigenvalues=
|
|
2.92E-09 6.50E-10 9.10E-10 4.20E-09 3.83E-09 2.10E-09 2.58E-10 1.11E-09
|
|
1.67E-09 4.24E-09 2.74E-09 4.42E-09
|
|
-6.7472E-02 -3.4331E-02 5.1496E-02 1.2873E-01 6.9339E-01 7.9534E-01
|
|
8.9238E-01 9.2016E-01 1.1386E+00 1.2360E+00 1.4550E+00 1.5821E+00
|
|
Non-SCF case, kpt 37 ( 0.32500 0.42500 0.75000), residuals and eigenvalues=
|
|
1.58E-09 2.62E-10 4.80E-09 3.54E-09 4.12E-10 7.23E-10 9.53E-09 7.89E-09
|
|
1.52E-09 3.37E-09 5.97E-09 1.72E-08
|
|
-7.4891E-02 -3.6329E-02 4.3651E-02 1.6008E-01 6.4646E-01 7.9541E-01
|
|
9.1216E-01 9.5375E-01 1.1149E+00 1.2599E+00 1.4138E+00 1.6150E+00
|
|
Non-SCF case, kpt 38 ( 0.35000 0.40000 0.75000), residuals and eigenvalues=
|
|
8.40E-10 6.94E-09 1.80E-09 6.65E-09 1.83E-09 8.02E-09 4.80E-09 3.33E-09
|
|
5.13E-09 5.82E-09 6.01E-09 9.92E-08
|
|
-7.9346E-02 -3.8256E-02 3.8892E-02 1.8390E-01 6.1334E-01 7.9471E-01
|
|
9.2852E-01 9.7775E-01 1.0968E+00 1.2840E+00 1.3751E+00 1.6429E+00
|
|
Non-SCF case, kpt 39 ( 0.37500 0.37500 0.75000), residuals and eigenvalues=
|
|
6.65E-10 2.37E-09 2.22E-09 9.62E-09 1.97E-09 3.93E-09 2.58E-09 2.23E-09
|
|
2.45E-09 6.49E-09 3.14E-09 6.12E-09
|
|
-8.0832E-02 -3.8998E-02 3.7294E-02 1.9294E-01 6.0120E-01 7.9437E-01
|
|
9.3512E-01 9.8653E-01 1.0897E+00 1.2989E+00 1.3543E+00 1.6548E+00
|
|
Non-SCF case, kpt 40 ( 0.38889 0.38889 0.72222), residuals and eigenvalues=
|
|
1.70E-09 9.37E-09 9.72E-10 4.46E-10 5.35E-09 1.96E-09 4.86E-09 5.92E-09
|
|
6.51E-09 1.08E-09 3.97E-09 2.85E-08
|
|
-9.6816E-02 -3.4195E-02 4.3832E-02 2.0188E-01 6.0991E-01 8.3302E-01
|
|
9.1374E-01 9.7104E-01 1.0716E+00 1.3036E+00 1.3303E+00 1.6411E+00
|
|
Non-SCF case, kpt 41 ( 0.40278 0.40278 0.69444), residuals and eigenvalues=
|
|
5.90E-09 3.84E-10 3.29E-09 7.38E-10 1.55E-09 2.93E-09 1.38E-09 4.59E-10
|
|
7.89E-09 2.50E-09 1.75E-09 1.86E-08
|
|
-1.1584E-01 -4.4611E-02 7.4582E-02 2.1312E-01 6.2112E-01 8.7225E-01
|
|
8.8543E-01 9.4100E-01 1.0683E+00 1.3056E+00 1.3168E+00 1.6030E+00
|
|
Non-SCF case, kpt 42 ( 0.41667 0.41667 0.66667), residuals and eigenvalues=
|
|
4.95E-10 8.31E-09 3.06E-09 7.65E-09 1.33E-09 1.51E-09 5.23E-10 2.42E-10
|
|
1.55E-09 3.92E-09 6.91E-09 4.12E-09
|
|
-1.3328E-01 -5.9974E-02 1.1426E-01 2.2623E-01 6.3467E-01 8.5246E-01
|
|
9.0290E-01 9.0979E-01 1.0755E+00 1.3055E+00 1.3126E+00 1.5493E+00
|
|
Non-SCF case, kpt 43 ( 0.43056 0.43056 0.63889), residuals and eigenvalues=
|
|
9.42E-09 2.88E-09 9.47E-10 5.47E-09 6.20E-09 9.54E-09 3.22E-09 9.12E-09
|
|
3.24E-09 8.62E-09 9.80E-09 1.51E-08
|
|
-1.4837E-01 -7.4918E-02 1.5594E-01 2.4058E-01 6.5012E-01 8.1760E-01
|
|
8.6418E-01 9.3967E-01 1.0911E+00 1.3037E+00 1.3157E+00 1.4923E+00
|
|
Non-SCF case, kpt 44 ( 0.44444 0.44444 0.61111), residuals and eigenvalues=
|
|
4.07E-09 9.80E-09 4.87E-10 2.75E-09 2.75E-09 3.46E-09 7.93E-10 2.03E-09
|
|
2.61E-09 3.88E-09 1.62E-09 9.03E-09
|
|
-1.6085E-01 -8.7878E-02 1.9660E-01 2.5535E-01 6.6670E-01 7.8372E-01
|
|
8.2633E-01 9.5967E-01 1.1153E+00 1.3011E+00 1.3238E+00 1.4404E+00
|
|
Non-SCF case, kpt 45 ( 0.45833 0.45833 0.58333), residuals and eigenvalues=
|
|
1.38E-09 1.89E-09 5.77E-10 8.41E-10 9.10E-10 6.92E-09 4.39E-09 7.94E-09
|
|
1.99E-09 2.25E-09 2.41E-09 1.82E-09
|
|
-1.7063E-01 -9.8273E-02 2.3369E-01 2.6938E-01 6.8308E-01 7.5351E-01
|
|
7.9233E-01 9.6879E-01 1.1449E+00 1.2983E+00 1.3344E+00 1.3990E+00
|
|
Non-SCF case, kpt 46 ( 0.47222 0.47222 0.55556), residuals and eigenvalues=
|
|
5.32E-09 2.83E-09 4.86E-09 2.44E-09 1.73E-09 5.95E-09 6.29E-10 2.33E-09
|
|
2.05E-09 2.75E-09 2.89E-09 3.48E-09
|
|
-1.7764E-01 -1.0583E-01 2.6425E-01 2.8120E-01 6.9712E-01 7.2948E-01
|
|
7.6506E-01 9.7021E-01 1.1732E+00 1.2957E+00 1.3451E+00 1.3717E+00
|
|
Non-SCF case, kpt 47 ( 0.48611 0.48611 0.52778), residuals and eigenvalues=
|
|
1.56E-09 3.38E-09 7.43E-09 2.36E-09 2.17E-09 2.15E-09 3.08E-10 1.30E-09
|
|
2.18E-09 1.21E-09 6.18E-09 1.56E-09
|
|
-1.8185E-01 -1.1042E-01 2.8477E-01 2.8921E-01 7.0599E-01 7.1390E-01
|
|
7.4800E-01 9.6837E-01 1.1928E+00 1.2935E+00 1.3531E+00 1.3590E+00
|
|
Non-SCF case, kpt 48 ( 0.50000 0.50000 0.50000), residuals and eigenvalues=
|
|
1.13E-14 1.24E-14 1.17E-14 1.21E-14 1.16E-14 1.08E-14 1.87E-14 2.56E-14
|
|
2.06E-14 1.76E-14 2.33E-14 1.87E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
Non-SCF case, kpt 49 ( 0.47500 0.50000 0.52500), residuals and eigenvalues=
|
|
1.38E-09 3.84E-09 2.00E-09 2.15E-09 2.18E-09 3.76E-09 5.68E-10 1.62E-09
|
|
3.12E-09 1.46E-09 8.53E-09 1.22E-09
|
|
-1.8174E-01 -1.1029E-01 2.8425E-01 2.8893E-01 7.0628E-01 7.1372E-01
|
|
7.4854E-01 9.6846E-01 1.1923E+00 1.2935E+00 1.3533E+00 1.3589E+00
|
|
Non-SCF case, kpt 50 ( 0.45000 0.50000 0.55000), residuals and eigenvalues=
|
|
5.80E-09 3.30E-09 1.18E-09 2.70E-09 6.27E-10 2.07E-09 2.92E-09 2.07E-09
|
|
2.86E-09 4.24E-09 9.62E-09 6.42E-09
|
|
-1.7719E-01 -1.0535E-01 2.6287E-01 2.7958E-01 7.0106E-01 7.2361E-01
|
|
7.6955E-01 9.7039E-01 1.1707E+00 1.2954E+00 1.3491E+00 1.3692E+00
|
|
Non-SCF case, kpt 51 ( 0.42500 0.50000 0.57500), residuals and eigenvalues=
|
|
1.34E-09 2.29E-09 5.68E-09 3.36E-10 8.59E-10 7.09E-09 1.02E-09 6.61E-09
|
|
3.39E-09 2.78E-09 9.56E-09 2.42E-09
|
|
-1.6962E-01 -9.7192E-02 2.3244E-01 2.6421E-01 6.9608E-01 7.3273E-01
|
|
8.0582E-01 9.6938E-01 1.1382E+00 1.2955E+00 1.3496E+00 1.3911E+00
|
|
Non-SCF case, kpt 52 ( 0.40000 0.50000 0.60000), residuals and eigenvalues=
|
|
5.14E-09 9.48E-10 8.13E-10 8.02E-10 5.91E-09 5.79E-10 4.21E-09 3.30E-09
|
|
3.27E-09 8.26E-09 8.89E-09 9.49E-09
|
|
-1.5907E-01 -8.5994E-02 1.9726E-01 2.4338E-01 6.9426E-01 7.4214E-01
|
|
8.5001E-01 9.6294E-01 1.1008E+00 1.2922E+00 1.3568E+00 1.4257E+00
|
|
Non-SCF case, kpt 53 ( 0.37500 0.50000 0.62500), residuals and eigenvalues=
|
|
4.44E-10 2.99E-09 8.54E-09 1.79E-09 4.32E-09 1.47E-09 1.48E-09 5.06E-09
|
|
2.02E-09 9.55E-09 1.31E-09 2.58E-09
|
|
-1.4560E-01 -7.2066E-02 1.6049E-01 2.1807E-01 6.9742E-01 7.5280E-01
|
|
8.9287E-01 9.5085E-01 1.0673E+00 1.2852E+00 1.3705E+00 1.4696E+00
|
|
Non-SCF case, kpt 54 ( 0.35000 0.50000 0.65000), residuals and eigenvalues=
|
|
1.84E-09 6.16E-09 3.76E-10 5.61E-09 4.38E-09 3.75E-09 3.58E-09 2.33E-09
|
|
2.49E-09 9.64E-10 2.50E-09 3.79E-09
|
|
-1.2930E-01 -5.6048E-02 1.2456E-01 1.8960E-01 7.0622E-01 7.6479E-01
|
|
9.1804E-01 9.3449E-01 1.0535E+00 1.2748E+00 1.3904E+00 1.5156E+00
|
|
Non-SCF case, kpt 55 ( 0.32500 0.50000 0.67500), residuals and eigenvalues=
|
|
4.55E-09 1.66E-09 1.33E-09 2.53E-09 1.28E-09 8.49E-09 7.91E-09 6.87E-09
|
|
2.97E-09 1.90E-09 7.28E-09 1.54E-09
|
|
-1.1035E-01 -3.9479E-02 9.2018E-02 1.5945E-01 7.2048E-01 7.7753E-01
|
|
9.1049E-01 9.1564E-01 1.0739E+00 1.2606E+00 1.4163E+00 1.5524E+00
|
|
Non-SCF case, kpt 56 ( 0.30000 0.50000 0.70000), residuals and eigenvalues=
|
|
8.45E-09 5.15E-09 5.69E-10 6.53E-09 3.55E-09 1.63E-09 4.45E-09 6.14E-09
|
|
2.60E-09 1.75E-09 3.48E-09 4.04E-09
|
|
-8.9081E-02 -2.6732E-02 6.7775E-02 1.2913E-01 7.3942E-01 7.8913E-01
|
|
8.8647E-01 8.9610E-01 1.1124E+00 1.2420E+00 1.4480E+00 1.5665E+00
|
|
Non-SCF case, kpt 57 ( 0.27500 0.50000 0.72500), residuals and eigenvalues=
|
|
6.81E-09 5.96E-09 2.24E-09 4.21E-10 9.23E-10 3.85E-09 2.59E-09 4.57E-09
|
|
1.73E-09 1.58E-09 5.38E-09 9.46E-09
|
|
-6.6244E-02 -2.7397E-02 6.1613E-02 1.0034E-01 7.6145E-01 7.9373E-01
|
|
8.6684E-01 8.7801E-01 1.1526E+00 1.2181E+00 1.4844E+00 1.5532E+00
|
|
Non-SCF case, kpt 58 ( 0.25000 0.50000 0.75000), residuals and eigenvalues=
|
|
3.58E-09 3.58E-09 1.57E-09 1.57E-09 4.37E-09 4.37E-09 3.37E-09 3.37E-09
|
|
1.08E-09 1.08E-09 4.90E-09 4.90E-09
|
|
-4.3794E-02 -4.3794E-02 7.5777E-02 7.5777E-02 7.8270E-01 7.8270E-01
|
|
8.6526E-01 8.6526E-01 1.1883E+00 1.1883E+00 1.5220E+00 1.5220E+00
|
|
Non-SCF case, kpt 59 ( 0.28571 0.50000 0.78571), residuals and eigenvalues=
|
|
2.37E-09 2.37E-09 7.72E-10 7.72E-10 5.97E-09 5.97E-09 7.22E-09 7.22E-09
|
|
6.90E-09 6.90E-09 4.45E-09 4.45E-09
|
|
-4.6203E-02 -4.6203E-02 8.0150E-02 8.0150E-02 7.5739E-01 7.5739E-01
|
|
8.8927E-01 8.8927E-01 1.1908E+00 1.1908E+00 1.5237E+00 1.5237E+00
|
|
Non-SCF case, kpt 60 ( 0.32143 0.50000 0.82143), residuals and eigenvalues=
|
|
8.50E-10 8.50E-10 1.72E-09 1.72E-09 1.53E-09 1.53E-09 1.25E-09 1.25E-09
|
|
5.04E-09 5.04E-09 1.34E-09 1.34E-09
|
|
-5.2283E-02 -5.2283E-02 9.1881E-02 9.1881E-02 7.1289E-01 7.1289E-01
|
|
9.2941E-01 9.2941E-01 1.1981E+00 1.1981E+00 1.5292E+00 1.5292E+00
|
|
Non-SCF case, kpt 61 ( 0.35714 0.50000 0.85714), residuals and eigenvalues=
|
|
6.42E-09 6.42E-09 9.85E-10 9.85E-10 6.00E-09 6.00E-09 3.89E-09 3.89E-09
|
|
5.42E-09 5.42E-09 1.10E-08 1.10E-08
|
|
-5.9794E-02 -5.9794E-02 1.0806E-01 1.0806E-01 6.6796E-01 6.6796E-01
|
|
9.6622E-01 9.6622E-01 1.2103E+00 1.2103E+00 1.5388E+00 1.5388E+00
|
|
Non-SCF case, kpt 62 ( 0.39286 0.50000 0.89286), residuals and eigenvalues=
|
|
1.96E-09 1.96E-09 2.87E-09 2.87E-09 1.72E-09 1.72E-09 3.34E-09 3.34E-09
|
|
4.43E-09 4.43E-09 5.29E-09 5.29E-09
|
|
-6.6929E-02 -6.6929E-02 1.2563E-01 1.2563E-01 6.2770E-01 6.2770E-01
|
|
9.9476E-01 9.9476E-01 1.2262E+00 1.2262E+00 1.5529E+00 1.5529E+00
|
|
Non-SCF case, kpt 63 ( 0.42857 0.50000 0.92857), residuals and eigenvalues=
|
|
4.93E-10 4.93E-10 6.08E-10 6.08E-10 3.85E-10 3.85E-10 2.45E-09 2.45E-09
|
|
8.29E-09 8.29E-09 2.35E-09 2.35E-09
|
|
-7.2591E-02 -7.2591E-02 1.4159E-01 1.4159E-01 5.9543E-01 5.9543E-01
|
|
1.0139E+00 1.0139E+00 1.2423E+00 1.2423E+00 1.5707E+00 1.5707E+00
|
|
Non-SCF case, kpt 64 ( 0.46429 0.50000 0.96429), residuals and eigenvalues=
|
|
5.92E-09 5.92E-09 1.89E-09 1.89E-09 6.98E-09 6.98E-09 1.50E-09 1.50E-09
|
|
4.25E-09 4.25E-09 2.86E-09 2.86E-09
|
|
-7.6183E-02 -7.6183E-02 1.5293E-01 1.5293E-01 5.7428E-01 5.7428E-01
|
|
1.0245E+00 1.0245E+00 1.2543E+00 1.2543E+00 1.5880E+00 1.5880E+00
|
|
Non-SCF case, kpt 65 ( 0.50000 0.50000 1.00000), residuals and eigenvalues=
|
|
1.05E-14 1.18E-14 1.51E-14 1.20E-14 1.04E-14 1.79E-14 1.79E-14 1.45E-14
|
|
1.71E-14 1.84E-14 2.41E-13 1.48E-13
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
Non-SCF case, kpt 66 ( 0.47500 0.47500 0.95000), residuals and eigenvalues=
|
|
1.67E-09 8.09E-09 3.14E-09 7.91E-09 3.39E-09 1.77E-09 5.50E-09 9.45E-09
|
|
4.98E-09 3.01E-09 4.30E-09 9.33E-09
|
|
-7.6557E-02 -7.5866E-02 1.4764E-01 1.5854E-01 5.6826E-01 5.7985E-01
|
|
1.0235E+00 1.0258E+00 1.2480E+00 1.2610E+00 1.5734E+00 1.6036E+00
|
|
Non-SCF case, kpt 67 ( 0.45000 0.45000 0.90000), residuals and eigenvalues=
|
|
2.95E-09 7.32E-09 5.35E-09 3.95E-09 1.32E-09 1.85E-09 6.01E-09 4.16E-09
|
|
3.62E-09 4.73E-09 5.90E-09 2.78E-08
|
|
-7.4301E-02 -7.1239E-02 1.2294E-01 1.6298E-01 5.7244E-01 6.1544E-01
|
|
1.0108E+00 1.0199E+00 1.2195E+00 1.2672E+00 1.5238E+00 1.6223E+00
|
|
Non-SCF case, kpt 68 ( 0.42500 0.42500 0.85000), residuals and eigenvalues=
|
|
1.27E-09 3.16E-09 8.46E-09 1.33E-09 4.97E-09 1.96E-09 5.61E-10 3.23E-09
|
|
4.86E-09 4.46E-09 2.68E-09 1.45E-07
|
|
-7.1796E-02 -6.3539E-02 9.0604E-02 1.7027E-01 5.7937E-01 6.6681E-01
|
|
9.9079E-01 1.0108E+00 1.1801E+00 1.2764E+00 1.4664E+00 1.6419E+00
|
|
Non-SCF case, kpt 69 ( 0.40000 0.40000 0.80000), residuals and eigenvalues=
|
|
4.81E-09 9.16E-10 1.87E-09 3.96E-09 4.96E-09 3.47E-10 1.26E-09 9.12E-09
|
|
6.04E-09 8.24E-09 5.50E-09 5.95E-08
|
|
-7.2000E-02 -5.2784E-02 5.8953E-02 1.8032E-01 5.8899E-01 7.2795E-01
|
|
9.6500E-01 9.9942E-01 1.1356E+00 1.2875E+00 1.4089E+00 1.6539E+00
|
|
Non-SCF case, kpt 70 ( 0.37500 0.37500 0.75000), residuals and eigenvalues=
|
|
6.65E-10 2.37E-09 2.22E-09 9.62E-09 1.97E-09 3.93E-09 2.58E-09 2.23E-09
|
|
2.45E-09 6.49E-09 3.14E-09 6.12E-09
|
|
-8.0832E-02 -3.8998E-02 3.7294E-02 1.9294E-01 6.0120E-01 7.9437E-01
|
|
9.3512E-01 9.8653E-01 1.0897E+00 1.2989E+00 1.3543E+00 1.6548E+00
|
|
Non-SCF case, kpt 71 ( 0.35000 0.35000 0.70000), residuals and eigenvalues=
|
|
2.14E-09 2.18E-09 7.13E-10 5.23E-10 4.30E-09 1.62E-09 4.17E-09 3.00E-09
|
|
2.26E-09 2.13E-09 1.32E-09 4.75E-09
|
|
-1.0291E-01 -2.2214E-02 3.2169E-02 2.0791E-01 6.1581E-01 8.6179E-01
|
|
9.0267E-01 9.7285E-01 1.0455E+00 1.3040E+00 1.3092E+00 1.6470E+00
|
|
Non-SCF case, kpt 72 ( 0.32500 0.32500 0.65000), residuals and eigenvalues=
|
|
5.33E-09 4.40E-09 3.19E-09 1.19E-09 1.92E-09 5.83E-09 4.96E-09 5.60E-09
|
|
5.15E-09 6.37E-10 2.18E-09 7.00E-09
|
|
-1.3445E-01 -2.4700E-03 4.0892E-02 2.2490E-01 6.3254E-01 8.6893E-01
|
|
9.2093E-01 9.5902E-01 1.0103E+00 1.2588E+00 1.3170E+00 1.6355E+00
|
|
Non-SCF case, kpt 73 ( 0.30000 0.30000 0.60000), residuals and eigenvalues=
|
|
1.87E-09 3.44E-09 5.99E-09 8.19E-09 2.04E-09 3.78E-09 2.25E-09 2.07E-09
|
|
4.14E-09 7.05E-09 5.25E-09 2.68E-07
|
|
-1.6940E-01 2.0171E-02 5.8011E-02 2.4350E-01 6.5090E-01 8.3498E-01
|
|
9.3055E-01 9.4555E-01 1.0226E+00 1.2194E+00 1.3208E+00 1.6253E+00
|
|
Non-SCF case, kpt 74 ( 0.27500 0.27500 0.55000), residuals and eigenvalues=
|
|
9.96E-10 2.42E-09 4.22E-09 8.22E-10 7.19E-09 5.10E-09 5.64E-09 1.67E-09
|
|
8.22E-09 8.30E-09 4.49E-09 5.50E-07
|
|
-2.0437E-01 4.5648E-02 8.0479E-02 2.6324E-01 6.7011E-01 8.0175E-01
|
|
8.9796E-01 9.3309E-01 1.0717E+00 1.1866E+00 1.3196E+00 1.6202E+00
|
|
Non-SCF case, kpt 75 ( 0.25000 0.25000 0.50000), residuals and eigenvalues=
|
|
5.35E-10 1.18E-09 2.19E-09 2.45E-09 9.22E-09 9.40E-09 3.11E-09 1.67E-09
|
|
8.33E-09 8.17E-09 3.46E-09 5.22E-06
|
|
-2.3780E-01 7.3854E-02 1.0683E-01 2.8354E-01 6.8893E-01 7.6988E-01
|
|
8.6080E-01 9.2245E-01 1.1158E+00 1.1609E+00 1.3129E+00 1.6208E+00
|
|
Non-SCF case, kpt 76 ( 0.22500 0.22500 0.45000), residuals and eigenvalues=
|
|
5.11E-10 3.80E-09 9.78E-10 4.01E-09 7.53E-09 3.16E-10 3.15E-09 7.43E-10
|
|
5.00E-09 7.90E-10 2.88E-09 1.76E-04
|
|
-2.6890E-01 1.0468E-01 1.3628E-01 3.0376E-01 7.0547E-01 7.3996E-01
|
|
8.2456E-01 9.1478E-01 1.1430E+00 1.1468E+00 1.3009E+00 1.6222E+00
|
|
Non-SCF case, kpt 77 ( 0.20000 0.20000 0.40000), residuals and eigenvalues=
|
|
2.31E-09 2.32E-09 7.37E-09 3.93E-09 3.50E-09 4.87E-09 1.38E-09 3.54E-09
|
|
1.34E-09 2.23E-09 2.76E-09 1.59E-04
|
|
-2.9724E-01 1.3796E-01 1.6823E-01 3.2318E-01 7.1236E-01 7.1715E-01
|
|
7.9010E-01 9.1128E-01 1.1336E+00 1.1633E+00 1.2853E+00 1.6122E+00
|
|
Non-SCF case, kpt 78 ( 0.17500 0.17500 0.35000), residuals and eigenvalues=
|
|
1.29E-09 2.06E-09 6.79E-09 3.29E-09 2.57E-09 4.63E-10 6.25E-09 2.35E-09
|
|
9.10E-09 7.28E-09 1.61E-09 9.96E-05
|
|
-3.2256E-01 1.7345E-01 2.0216E-01 3.4114E-01 6.8741E-01 7.2144E-01
|
|
7.5763E-01 9.1257E-01 1.1333E+00 1.1675E+00 1.2691E+00 1.5839E+00
|
|
Non-SCF case, kpt 79 ( 0.15000 0.15000 0.30000), residuals and eigenvalues=
|
|
9.51E-09 1.00E-09 1.83E-09 2.37E-09 3.70E-09 5.64E-09 1.74E-09 1.64E-09
|
|
5.49E-09 1.32E-09 5.18E-09 1.77E-05
|
|
-3.4471E-01 2.1081E-01 2.3745E-01 3.5706E-01 6.6540E-01 7.1693E-01
|
|
7.2706E-01 9.1737E-01 1.1425E+00 1.1626E+00 1.2567E+00 1.5444E+00
|
|
Non-SCF case, kpt 80 ( 0.12500 0.12500 0.25000), residuals and eigenvalues=
|
|
6.61E-09 4.82E-10 1.21E-09 1.45E-09 4.85E-09 2.89E-09 7.00E-10 6.48E-10
|
|
2.70E-09 3.58E-09 6.00E-09 3.16E-05
|
|
-3.6358E-01 2.4955E-01 2.7333E-01 3.7052E-01 6.4649E-01 6.9826E-01
|
|
7.0395E-01 9.2258E-01 1.1519E+00 1.1616E+00 1.2532E+00 1.5041E+00
|
|
Non-SCF case, kpt 81 ( 0.10000 0.10000 0.20000), residuals and eigenvalues=
|
|
2.11E-09 4.78E-09 5.96E-09 6.31E-09 1.22E-09 2.12E-09 3.12E-09 6.69E-09
|
|
1.47E-09 8.87E-09 4.00E-09 9.12E-05
|
|
-3.7909E-01 2.8886E-01 3.0874E-01 3.8132E-01 6.3083E-01 6.7121E-01
|
|
6.8398E-01 9.2530E-01 1.1380E+00 1.1906E+00 1.2621E+00 1.4683E+00
|
|
Non-SCF case, kpt 82 ( 0.07500 0.07500 0.15000), residuals and eigenvalues=
|
|
4.73E-09 1.64E-09 1.82E-09 1.57E-09 4.00E-09 1.50E-09 9.50E-09 4.12E-09
|
|
3.12E-09 2.55E-09 1.59E-08 2.42E-04
|
|
-3.9119E-01 3.2732E-01 3.4213E-01 3.8946E-01 6.1855E-01 6.4623E-01
|
|
6.5924E-01 9.2480E-01 1.1235E+00 1.2291E+00 1.2844E+00 1.4395E+00
|
|
Non-SCF case, kpt 83 ( 0.05000 0.05000 0.10000), residuals and eigenvalues=
|
|
7.55E-09 7.58E-09 4.47E-09 4.28E-09 4.54E-09 4.91E-09 2.57E-09 6.66E-09
|
|
2.72E-09 2.51E-09 5.48E-08 4.09E-04
|
|
-3.9986E-01 3.6233E-01 3.7104E-01 3.9506E-01 6.0971E-01 6.2449E-01
|
|
6.3315E-01 9.2244E-01 1.1109E+00 1.2768E+00 1.3174E+00 1.4190E+00
|
|
Non-SCF case, kpt 84 ( 0.02500 0.02500 0.05000), residuals and eigenvalues=
|
|
3.83E-10 1.46E-09 6.19E-09 8.37E-09 4.81E-09 2.77E-09 2.95E-10 9.33E-09
|
|
1.26E-09 9.47E-09 4.56E-08 1.28E-04
|
|
-4.0507E-01 3.8895E-01 3.9170E-01 3.9835E-01 6.0439E-01 6.0865E-01
|
|
6.1150E-01 9.2014E-01 1.1023E+00 1.3329E+00 1.3568E+00 1.4066E+00
|
|
Non-SCF case, kpt 85 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.36E-15 7.49E-15 1.62E-14 8.30E-15 1.61E-14 1.28E-14 8.27E-15 1.03E-14
|
|
1.28E-14 9.47E-09 4.22E-06 3.31E-14
|
|
-4.0681E-01 3.9943E-01 3.9943E-01 3.9943E-01 6.0260E-01 6.0260E-01
|
|
6.0260E-01 9.1923E-01 1.0993E+00 1.3925E+00 1.3925E+00 1.4021E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 32, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.991E-09, diffor: 0.000E+00, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 33.223E-10; max= 99.913E-10
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS32_EIG
|
|
Eigenvalues (hartree) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.4583 0.0000 0.0000 (reduced coord)
|
|
-0.20096 -0.09127 0.29321 0.29321 0.70843 0.70843 0.74185 0.96702
|
|
1.19516 1.29724 1.34469 1.34469
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.4167 0.0000 0.0000 (reduced coord)
|
|
-0.23215 -0.05117 0.29666 0.29666 0.70803 0.70803 0.73925 0.96619
|
|
1.18491 1.30786 1.31699 1.31699
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.3750 0.0000 0.0000 (reduced coord)
|
|
-0.26362 -0.00497 0.30236 0.30236 0.70660 0.70660 0.73482 0.96426
|
|
1.17398 1.28440 1.28440 1.31881
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.3333 0.0000 0.0000 (reduced coord)
|
|
-0.29285 0.04456 0.31026 0.31026 0.70313 0.70313 0.72835 0.96070
|
|
1.16513 1.25499 1.25499 1.32638
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.2917 0.0000 0.0000 (reduced coord)
|
|
-0.31913 0.09634 0.32023 0.32023 0.69648 0.69648 0.71960 0.95540
|
|
1.15876 1.23360 1.23360 1.32981
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.34215 0.14960 0.33207 0.33207 0.68591 0.68591 0.70811 0.94864
|
|
1.15338 1.22307 1.22307 1.33090
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.2083 0.0000 0.0000 (reduced coord)
|
|
-0.36179 0.20345 0.34542 0.34542 0.67142 0.67142 0.69347 0.94124
|
|
1.14641 1.22472 1.22472 1.33380
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.1667 0.0000 0.0000 (reduced coord)
|
|
-0.37794 0.25665 0.35971 0.35971 0.65401 0.65401 0.67537 0.93406
|
|
1.13615 1.23859 1.23859 1.34235
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.1250 0.0000 0.0000 (reduced coord)
|
|
-0.39054 0.30738 0.37401 0.37401 0.63566 0.63566 0.65402 0.92786
|
|
1.12345 1.26392 1.26392 1.35757
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.0833 0.0000 0.0000 (reduced coord)
|
|
-0.39957 0.35250 0.38681 0.38681 0.61898 0.61898 0.63109 0.92314
|
|
1.11119 1.29954 1.29954 1.37695
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.0417 0.0000 0.0000 (reduced coord)
|
|
-0.40500 0.38623 0.39601 0.39601 0.60702 0.60702 0.61115 0.92022
|
|
1.10244 1.34421 1.34421 1.39459
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39254 1.40208
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0357 0.0357 (reduced coord)
|
|
-0.40504 0.39166 0.39166 0.39526 0.60120 0.61187 0.61187 0.92005
|
|
1.10241 1.31803 1.39479 1.40625
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0714 0.0714 (reduced coord)
|
|
-0.39972 0.37185 0.37185 0.38311 0.59708 0.63616 0.63616 0.92075
|
|
1.11150 1.24468 1.40151 1.41874
|
|
kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1071 0.1071 (reduced coord)
|
|
-0.39087 0.34595 0.34595 0.36379 0.59080 0.66944 0.66944 0.91582
|
|
1.12576 1.18552 1.41271 1.43943
|
|
kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1429 0.1429 (reduced coord)
|
|
-0.37851 0.31807 0.31807 0.33835 0.58310 0.70755 0.70755 0.89756
|
|
1.14401 1.14872 1.42839 1.46806
|
|
kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1786 0.1786 (reduced coord)
|
|
-0.36268 0.29040 0.29040 0.30776 0.57471 0.74806 0.74806 0.86323
|
|
1.13649 1.16481 1.44856 1.50409
|
|
kpt# 19, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2143 0.2143 (reduced coord)
|
|
-0.34340 0.26418 0.26418 0.27286 0.56639 0.78959 0.78959 0.81893
|
|
1.14178 1.18656 1.47322 1.54648
|
|
kpt# 20, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2500 0.2500 (reduced coord)
|
|
-0.32074 0.23439 0.24013 0.24013 0.55883 0.77230 0.83118 0.83118
|
|
1.15607 1.20780 1.50235 1.59288
|
|
kpt# 21, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2857 0.2857 (reduced coord)
|
|
-0.29478 0.19299 0.21870 0.21870 0.55259 0.72794 0.87201 0.87201
|
|
1.17387 1.22702 1.63752 1.63752
|
|
kpt# 22, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3214 0.3214 (reduced coord)
|
|
-0.26560 0.14937 0.20020 0.20020 0.54817 0.68804 0.91119 0.91119
|
|
1.19230 1.24303 1.66666 1.66666
|
|
kpt# 23, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3571 0.3571 (reduced coord)
|
|
-0.23334 0.10419 0.18484 0.18484 0.54597 0.65343 0.94756 0.94756
|
|
1.20976 1.25498 1.66578 1.66578
|
|
kpt# 24, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3929 0.3929 (reduced coord)
|
|
-0.19815 0.05822 0.17275 0.17275 0.54637 0.62427 0.97958 0.97958
|
|
1.22554 1.26235 1.64442 1.64442
|
|
kpt# 25, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4286 0.4286 (reduced coord)
|
|
-0.16025 0.01220 0.16406 0.16406 0.54975 0.60036 1.00520 1.00520
|
|
1.23922 1.26521 1.62001 1.62001
|
|
kpt# 26, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4643 0.4643 (reduced coord)
|
|
-0.11989 -0.03321 0.15881 0.15881 0.55646 0.58137 1.02199 1.02199
|
|
1.25042 1.26387 1.60221 1.60221
|
|
kpt# 27, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
kpt# 28, nband= 12, wtk= 1.00000, kpt= 0.0357 0.5000 0.5357 (reduced coord)
|
|
-0.07618 -0.07618 0.15293 0.15293 0.57428 0.57428 1.02450 1.02450
|
|
1.25435 1.25435 1.58800 1.58800
|
|
kpt# 29, nband= 12, wtk= 1.00000, kpt= 0.0714 0.5000 0.5714 (reduced coord)
|
|
-0.07259 -0.07259 0.14159 0.14159 0.59543 0.59543 1.01387 1.01387
|
|
1.24231 1.24231 1.57072 1.57072
|
|
kpt# 30, nband= 12, wtk= 1.00000, kpt= 0.1071 0.5000 0.6071 (reduced coord)
|
|
-0.06693 -0.06693 0.12563 0.12563 0.62770 0.62770 0.99476 0.99476
|
|
1.22617 1.22617 1.55289 1.55289
|
|
kpt# 31, nband= 12, wtk= 1.00000, kpt= 0.1429 0.5000 0.6429 (reduced coord)
|
|
-0.05979 -0.05979 0.10806 0.10806 0.66796 0.66796 0.96622 0.96622
|
|
1.21033 1.21033 1.53876 1.53876
|
|
kpt# 32, nband= 12, wtk= 1.00000, kpt= 0.1786 0.5000 0.6786 (reduced coord)
|
|
-0.05228 -0.05228 0.09188 0.09188 0.71289 0.71289 0.92941 0.92941
|
|
1.19812 1.19812 1.52917 1.52917
|
|
kpt# 33, nband= 12, wtk= 1.00000, kpt= 0.2143 0.5000 0.7143 (reduced coord)
|
|
-0.04620 -0.04620 0.08015 0.08015 0.75739 0.75739 0.88927 0.88927
|
|
1.19077 1.19077 1.52372 1.52372
|
|
kpt# 34, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-0.04379 -0.04379 0.07578 0.07578 0.78270 0.78270 0.86526 0.86526
|
|
1.18834 1.18834 1.52196 1.52196
|
|
kpt# 35, nband= 12, wtk= 1.00000, kpt= 0.2750 0.4750 0.7500 (reduced coord)
|
|
-0.05710 -0.03504 0.06227 0.09776 0.74556 0.79210 0.87511 0.88434
|
|
1.16394 1.21206 1.49229 1.55007
|
|
kpt# 36, nband= 12, wtk= 1.00000, kpt= 0.3000 0.4500 0.7500 (reduced coord)
|
|
-0.06747 -0.03433 0.05150 0.12873 0.69339 0.79534 0.89238 0.92016
|
|
1.13861 1.23598 1.45503 1.58207
|
|
kpt# 37, nband= 12, wtk= 1.00000, kpt= 0.3250 0.4250 0.7500 (reduced coord)
|
|
-0.07489 -0.03633 0.04365 0.16008 0.64646 0.79541 0.91216 0.95375
|
|
1.11493 1.25993 1.41383 1.61499
|
|
kpt# 38, nband= 12, wtk= 1.00000, kpt= 0.3500 0.4000 0.7500 (reduced coord)
|
|
-0.07935 -0.03826 0.03889 0.18390 0.61334 0.79471 0.92852 0.97775
|
|
1.09683 1.28396 1.37509 1.64290
|
|
kpt# 39, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-0.08083 -0.03900 0.03729 0.19294 0.60120 0.79437 0.93512 0.98653
|
|
1.08972 1.29889 1.35432 1.65480
|
|
kpt# 40, nband= 12, wtk= 1.00000, kpt= 0.3889 0.3889 0.7222 (reduced coord)
|
|
-0.09682 -0.03420 0.04383 0.20188 0.60991 0.83302 0.91374 0.97104
|
|
1.07165 1.30357 1.33031 1.64115
|
|
kpt# 41, nband= 12, wtk= 1.00000, kpt= 0.4028 0.4028 0.6944 (reduced coord)
|
|
-0.11584 -0.04461 0.07458 0.21312 0.62112 0.87225 0.88543 0.94100
|
|
1.06834 1.30561 1.31679 1.60303
|
|
kpt# 42, nband= 12, wtk= 1.00000, kpt= 0.4167 0.4167 0.6667 (reduced coord)
|
|
-0.13328 -0.05997 0.11426 0.22623 0.63467 0.85246 0.90290 0.90979
|
|
1.07547 1.30549 1.31260 1.54928
|
|
kpt# 43, nband= 12, wtk= 1.00000, kpt= 0.4306 0.4306 0.6389 (reduced coord)
|
|
-0.14837 -0.07492 0.15594 0.24058 0.65012 0.81760 0.86418 0.93967
|
|
1.09111 1.30372 1.31569 1.49227
|
|
kpt# 44, nband= 12, wtk= 1.00000, kpt= 0.4444 0.4444 0.6111 (reduced coord)
|
|
-0.16085 -0.08788 0.19660 0.25535 0.66670 0.78372 0.82633 0.95967
|
|
1.11525 1.30114 1.32376 1.44039
|
|
kpt# 45, nband= 12, wtk= 1.00000, kpt= 0.4583 0.4583 0.5833 (reduced coord)
|
|
-0.17063 -0.09827 0.23369 0.26938 0.68308 0.75351 0.79233 0.96879
|
|
1.14488 1.29832 1.33441 1.39902
|
|
kpt# 46, nband= 12, wtk= 1.00000, kpt= 0.4722 0.4722 0.5556 (reduced coord)
|
|
-0.17764 -0.10583 0.26425 0.28120 0.69712 0.72948 0.76506 0.97021
|
|
1.17317 1.29567 1.34511 1.37171
|
|
kpt# 47, nband= 12, wtk= 1.00000, kpt= 0.4861 0.4861 0.5278 (reduced coord)
|
|
-0.18185 -0.11042 0.28477 0.28921 0.70599 0.71390 0.74800 0.96837
|
|
1.19283 1.29347 1.35314 1.35903
|
|
kpt# 48, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
kpt# 49, nband= 12, wtk= 1.00000, kpt= 0.4750 0.5000 0.5250 (reduced coord)
|
|
-0.18174 -0.11029 0.28425 0.28893 0.70628 0.71372 0.74854 0.96846
|
|
1.19228 1.29353 1.35330 1.35892
|
|
kpt# 50, nband= 12, wtk= 1.00000, kpt= 0.4500 0.5000 0.5500 (reduced coord)
|
|
-0.17719 -0.10535 0.26287 0.27958 0.70106 0.72361 0.76955 0.97039
|
|
1.17074 1.29543 1.34909 1.36922
|
|
kpt# 51, nband= 12, wtk= 1.00000, kpt= 0.4250 0.5000 0.5750 (reduced coord)
|
|
-0.16962 -0.09719 0.23244 0.26421 0.69608 0.73273 0.80582 0.96938
|
|
1.13817 1.29552 1.34962 1.39112
|
|
kpt# 52, nband= 12, wtk= 1.00000, kpt= 0.4000 0.5000 0.6000 (reduced coord)
|
|
-0.15907 -0.08599 0.19726 0.24338 0.69426 0.74214 0.85001 0.96294
|
|
1.10078 1.29218 1.35685 1.42573
|
|
kpt# 53, nband= 12, wtk= 1.00000, kpt= 0.3750 0.5000 0.6250 (reduced coord)
|
|
-0.14560 -0.07207 0.16049 0.21807 0.69742 0.75280 0.89287 0.95085
|
|
1.06726 1.28523 1.37055 1.46962
|
|
kpt# 54, nband= 12, wtk= 1.00000, kpt= 0.3500 0.5000 0.6500 (reduced coord)
|
|
-0.12930 -0.05605 0.12456 0.18960 0.70622 0.76479 0.91804 0.93449
|
|
1.05350 1.27483 1.39037 1.51560
|
|
kpt# 55, nband= 12, wtk= 1.00000, kpt= 0.3250 0.5000 0.6750 (reduced coord)
|
|
-0.11035 -0.03948 0.09202 0.15945 0.72048 0.77753 0.91049 0.91564
|
|
1.07391 1.26061 1.41626 1.55238
|
|
kpt# 56, nband= 12, wtk= 1.00000, kpt= 0.3000 0.5000 0.7000 (reduced coord)
|
|
-0.08908 -0.02673 0.06777 0.12913 0.73942 0.78913 0.88647 0.89610
|
|
1.11244 1.24195 1.44802 1.56646
|
|
kpt# 57, nband= 12, wtk= 1.00000, kpt= 0.2750 0.5000 0.7250 (reduced coord)
|
|
-0.06624 -0.02740 0.06161 0.10034 0.76145 0.79373 0.86684 0.87801
|
|
1.15259 1.21813 1.48444 1.55322
|
|
kpt# 58, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-0.04379 -0.04379 0.07578 0.07578 0.78270 0.78270 0.86526 0.86526
|
|
1.18834 1.18834 1.52196 1.52196
|
|
kpt# 59, nband= 12, wtk= 1.00000, kpt= 0.2857 0.5000 0.7857 (reduced coord)
|
|
-0.04620 -0.04620 0.08015 0.08015 0.75739 0.75739 0.88927 0.88927
|
|
1.19077 1.19077 1.52372 1.52372
|
|
kpt# 60, nband= 12, wtk= 1.00000, kpt= 0.3214 0.5000 0.8214 (reduced coord)
|
|
-0.05228 -0.05228 0.09188 0.09188 0.71289 0.71289 0.92941 0.92941
|
|
1.19812 1.19812 1.52917 1.52917
|
|
kpt# 61, nband= 12, wtk= 1.00000, kpt= 0.3571 0.5000 0.8571 (reduced coord)
|
|
-0.05979 -0.05979 0.10806 0.10806 0.66796 0.66796 0.96622 0.96622
|
|
1.21033 1.21033 1.53876 1.53876
|
|
kpt# 62, nband= 12, wtk= 1.00000, kpt= 0.3929 0.5000 0.8929 (reduced coord)
|
|
-0.06693 -0.06693 0.12563 0.12563 0.62770 0.62770 0.99476 0.99476
|
|
1.22617 1.22617 1.55289 1.55289
|
|
kpt# 63, nband= 12, wtk= 1.00000, kpt= 0.4286 0.5000 0.9286 (reduced coord)
|
|
-0.07259 -0.07259 0.14159 0.14159 0.59543 0.59543 1.01387 1.01387
|
|
1.24231 1.24231 1.57072 1.57072
|
|
kpt# 64, nband= 12, wtk= 1.00000, kpt= 0.4643 0.5000 0.9643 (reduced coord)
|
|
-0.07618 -0.07618 0.15293 0.15293 0.57428 0.57428 1.02450 1.02450
|
|
1.25435 1.25435 1.58800 1.58800
|
|
kpt# 65, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 1.0000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
kpt# 66, nband= 12, wtk= 1.00000, kpt= 0.4750 0.4750 0.9500 (reduced coord)
|
|
-0.07656 -0.07587 0.14764 0.15854 0.56826 0.57985 1.02349 1.02580
|
|
1.24805 1.26096 1.57340 1.60359
|
|
kpt# 67, nband= 12, wtk= 1.00000, kpt= 0.4500 0.4500 0.9000 (reduced coord)
|
|
-0.07430 -0.07124 0.12294 0.16298 0.57244 0.61544 1.01078 1.01989
|
|
1.21949 1.26717 1.52379 1.62232
|
|
kpt# 68, nband= 12, wtk= 1.00000, kpt= 0.4250 0.4250 0.8500 (reduced coord)
|
|
-0.07180 -0.06354 0.09060 0.17027 0.57937 0.66681 0.99079 1.01080
|
|
1.18010 1.27644 1.46640 1.64195
|
|
kpt# 69, nband= 12, wtk= 1.00000, kpt= 0.4000 0.4000 0.8000 (reduced coord)
|
|
-0.07200 -0.05278 0.05895 0.18032 0.58899 0.72795 0.96500 0.99942
|
|
1.13562 1.28747 1.40894 1.65388
|
|
kpt# 70, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-0.08083 -0.03900 0.03729 0.19294 0.60120 0.79437 0.93512 0.98653
|
|
1.08972 1.29889 1.35432 1.65480
|
|
kpt# 71, nband= 12, wtk= 1.00000, kpt= 0.3500 0.3500 0.7000 (reduced coord)
|
|
-0.10291 -0.02221 0.03217 0.20791 0.61581 0.86179 0.90267 0.97285
|
|
1.04546 1.30398 1.30919 1.64697
|
|
kpt# 72, nband= 12, wtk= 1.00000, kpt= 0.3250 0.3250 0.6500 (reduced coord)
|
|
-0.13445 -0.00247 0.04089 0.22490 0.63254 0.86893 0.92093 0.95902
|
|
1.01027 1.25879 1.31699 1.63546
|
|
kpt# 73, nband= 12, wtk= 1.00000, kpt= 0.3000 0.3000 0.6000 (reduced coord)
|
|
-0.16940 0.02017 0.05801 0.24350 0.65090 0.83498 0.93055 0.94555
|
|
1.02261 1.21944 1.32081 1.62528
|
|
kpt# 74, nband= 12, wtk= 1.00000, kpt= 0.2750 0.2750 0.5500 (reduced coord)
|
|
-0.20437 0.04565 0.08048 0.26324 0.67011 0.80175 0.89796 0.93309
|
|
1.07169 1.18658 1.31962 1.62015
|
|
kpt# 75, nband= 12, wtk= 1.00000, kpt= 0.2500 0.2500 0.5000 (reduced coord)
|
|
-0.23780 0.07385 0.10683 0.28354 0.68893 0.76988 0.86080 0.92245
|
|
1.11584 1.16087 1.31286 1.62085
|
|
kpt# 76, nband= 12, wtk= 1.00000, kpt= 0.2250 0.2250 0.4500 (reduced coord)
|
|
-0.26890 0.10468 0.13628 0.30376 0.70547 0.73996 0.82456 0.91478
|
|
1.14298 1.14678 1.30091 1.62217
|
|
kpt# 77, nband= 12, wtk= 1.00000, kpt= 0.2000 0.2000 0.4000 (reduced coord)
|
|
-0.29724 0.13796 0.16823 0.32318 0.71236 0.71715 0.79010 0.91128
|
|
1.13357 1.16331 1.28531 1.61216
|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.1750 0.1750 0.3500 (reduced coord)
|
|
-0.32256 0.17345 0.20216 0.34114 0.68741 0.72144 0.75763 0.91257
|
|
1.13327 1.16751 1.26912 1.58394
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.1500 0.1500 0.3000 (reduced coord)
|
|
-0.34471 0.21081 0.23745 0.35706 0.66540 0.71693 0.72706 0.91737
|
|
1.14254 1.16264 1.25675 1.54436
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
|
|
-0.36358 0.24955 0.27333 0.37052 0.64649 0.69826 0.70395 0.92258
|
|
1.15186 1.16164 1.25317 1.50407
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.1000 0.1000 0.2000 (reduced coord)
|
|
-0.37909 0.28886 0.30874 0.38132 0.63083 0.67121 0.68398 0.92530
|
|
1.13797 1.19059 1.26214 1.46826
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.0750 0.0750 0.1500 (reduced coord)
|
|
-0.39119 0.32732 0.34213 0.38946 0.61855 0.64623 0.65924 0.92480
|
|
1.12350 1.22912 1.28437 1.43954
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.0500 0.0500 0.1000 (reduced coord)
|
|
-0.39986 0.36233 0.37104 0.39506 0.60971 0.62449 0.63315 0.92244
|
|
1.11090 1.27678 1.31743 1.41900
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.0250 0.0250 0.0500 (reduced coord)
|
|
-0.40507 0.38895 0.39170 0.39835 0.60439 0.60865 0.61150 0.92014
|
|
1.10233 1.33295 1.35678 1.40660
|
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kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39254 1.40208
|
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Eigenvalues ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.4583 0.0000 0.0000 (reduced coord)
|
|
-5.46827 -2.48354 7.97868 7.97868 19.27732 19.27732 20.18676 26.31401
|
|
32.52204 35.29957 36.59097 36.59097
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.4167 0.0000 0.0000 (reduced coord)
|
|
-6.31705 -1.39230 8.07245 8.07245 19.26654 19.26654 20.11604 26.29138
|
|
32.24303 35.58874 35.83720 35.83720
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.3750 0.0000 0.0000 (reduced coord)
|
|
-7.17355 -0.13525 8.22771 8.22771 19.22746 19.22746 19.99547 26.23894
|
|
31.94572 34.95026 34.95026 35.88659
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.3333 0.0000 0.0000 (reduced coord)
|
|
-7.96894 1.21242 8.44248 8.44248 19.13304 19.13304 19.81954 26.14209
|
|
31.70473 34.15007 34.15007 36.09262
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.2917 0.0000 0.0000 (reduced coord)
|
|
-8.68385 2.62154 8.71402 8.71402 18.95228 18.95228 19.58119 25.99774
|
|
31.53146 33.56806 33.56806 36.18584
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-9.31049 4.07088 9.03609 9.03609 18.66445 18.66445 19.26862 25.81374
|
|
31.38508 33.28151 33.28151 36.21561
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.2083 0.0000 0.0000 (reduced coord)
|
|
-9.84474 5.53602 9.39943 9.39944 18.27017 18.27017 18.87038 25.61244
|
|
31.19534 33.32620 33.32620 36.29453
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.1667 0.0000 0.0000 (reduced coord)
|
|
-10.28417 6.98389 9.78822 9.78822 17.79660 17.79660 18.37775 25.41715
|
|
30.91615 33.70382 33.70382 36.52707
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.1250 0.0000 0.0000 (reduced coord)
|
|
-10.62722 8.36433 10.17739 10.17739 17.29731 17.29731 17.79690 25.24825
|
|
30.57075 34.39303 34.39303 36.94140
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.0833 0.0000 0.0000 (reduced coord)
|
|
-10.87290 9.59205 10.52552 10.52552 16.84341 16.84341 17.17275 25.11986
|
|
30.23709 35.36217 35.36217 37.46871
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.0417 0.0000 0.0000 (reduced coord)
|
|
-11.02056 10.50987 10.77591 10.77591 16.51780 16.51780 16.63020 25.04033
|
|
29.99901 36.57792 36.57792 37.94866
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86906 10.86906 10.86906 16.39757 16.39757 16.39757 25.01359
|
|
29.91320 37.89255 37.89302 38.15260
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0357 0.0357 (reduced coord)
|
|
-11.02157 10.65765 10.65765 10.75556 16.35952 16.64990 16.64990 25.03595
|
|
29.99818 35.86543 37.95408 38.26609
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0714 0.0714 (reduced coord)
|
|
-10.87691 10.11842 10.11842 10.42494 16.24751 17.31093 17.31093 25.05483
|
|
30.24548 33.86953 38.13710 38.60586
|
|
kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1071 0.1071 (reduced coord)
|
|
-10.63617 9.41386 9.41386 9.89933 16.07660 18.21645 18.21645 24.92066
|
|
30.63341 32.25955 38.44174 39.16883
|
|
kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1429 0.1429 (reduced coord)
|
|
-10.29989 8.65500 8.65500 9.20688 15.86689 19.25335 19.25335 24.42389
|
|
31.13002 31.25835 38.86858 39.94787
|
|
kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1786 0.1786 (reduced coord)
|
|
-9.86890 7.90208 7.90208 8.37452 15.63859 20.35578 20.35578 23.48981
|
|
30.92537 31.69605 39.41744 40.92851
|
|
kpt# 19, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2143 0.2143 (reduced coord)
|
|
-9.34446 7.18860 7.18860 7.42491 15.41215 21.48583 21.48583 22.28430
|
|
31.06955 32.28798 40.08826 42.08187
|
|
kpt# 20, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2500 0.2500 (reduced coord)
|
|
-8.72791 6.37807 6.53418 6.53418 15.20654 21.01531 22.61768 22.61768
|
|
31.45833 32.86578 40.88099 43.34448
|
|
kpt# 21, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2857 0.2857 (reduced coord)
|
|
-8.02135 5.25165 5.95112 5.95112 15.03681 19.80826 23.72867 23.72867
|
|
31.94254 33.38879 44.55908 44.55908
|
|
kpt# 22, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3214 0.3214 (reduced coord)
|
|
-7.22745 4.06461 5.44780 5.44780 14.91639 18.72242 24.79473 24.79473
|
|
32.44403 33.82452 45.35206 45.35206
|
|
kpt# 23, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3571 0.3571 (reduced coord)
|
|
-6.34955 2.83510 5.02964 5.02964 14.85662 17.78061 25.78449 25.78449
|
|
32.91936 34.14965 45.32806 45.32806
|
|
kpt# 24, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3929 0.3929 (reduced coord)
|
|
-5.39207 1.58418 4.70083 4.70083 14.86759 16.98712 26.65566 26.65566
|
|
33.34869 34.35042 44.74691 44.74691
|
|
kpt# 25, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4286 0.4286 (reduced coord)
|
|
-4.36071 0.33186 4.46427 4.46427 14.95953 16.33672 27.35283 27.35283
|
|
33.72089 34.42824 44.08281 44.08281
|
|
kpt# 26, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4643 0.4643 (reduced coord)
|
|
-3.26250 -0.90368 4.32155 4.32155 15.14209 15.81976 27.80968 27.80968
|
|
34.02559 34.39178 43.59840 43.59840
|
|
kpt# 27, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
-2.10641 -2.10641 4.27386 4.27386 15.42526 15.42526 27.96965 27.96965
|
|
34.25294 34.25295 43.42299 43.42299
|
|
kpt# 28, nband= 12, wtk= 1.00000, kpt= 0.0357 0.5000 0.5357 (reduced coord)
|
|
-2.07303 -2.07303 4.16139 4.16139 15.62696 15.62696 27.87812 27.87812
|
|
34.13253 34.13253 43.21167 43.21167
|
|
kpt# 29, nband= 12, wtk= 1.00000, kpt= 0.0714 0.5000 0.5714 (reduced coord)
|
|
-1.97530 -1.97530 3.85290 3.85290 16.20251 16.20251 27.58880 27.58880
|
|
33.80504 33.80504 42.74151 42.74151
|
|
kpt# 30, nband= 12, wtk= 1.00000, kpt= 0.1071 0.5000 0.6071 (reduced coord)
|
|
-1.82123 -1.82123 3.41859 3.41859 17.08056 17.08056 27.06885 27.06885
|
|
33.36572 33.36573 42.25633 42.25633
|
|
kpt# 31, nband= 12, wtk= 1.00000, kpt= 0.1429 0.5000 0.6429 (reduced coord)
|
|
-1.62709 -1.62709 2.94051 2.94051 18.17614 18.17614 26.29229 26.29229
|
|
32.93483 32.93483 41.87176 41.87176
|
|
kpt# 32, nband= 12, wtk= 1.00000, kpt= 0.1786 0.5000 0.6786 (reduced coord)
|
|
-1.42269 -1.42269 2.50021 2.50021 19.39877 19.39877 25.29047 25.29047
|
|
32.60242 32.60242 41.61072 41.61072
|
|
kpt# 33, nband= 12, wtk= 1.00000, kpt= 0.2143 0.5000 0.7143 (reduced coord)
|
|
-1.25726 -1.25726 2.18100 2.18100 20.60963 20.60963 24.19817 24.19817
|
|
32.40244 32.40244 41.46260 41.46260
|
|
kpt# 34, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-1.19170 -1.19170 2.06199 2.06199 21.29823 21.29823 23.54497 23.54497
|
|
32.33648 32.33649 41.41463 41.41463
|
|
kpt# 35, nband= 12, wtk= 1.00000, kpt= 0.2750 0.4750 0.7500 (reduced coord)
|
|
-1.55384 -0.95341 1.69454 2.66015 20.28784 21.55414 23.81298 24.06422
|
|
31.67242 32.98184 40.60716 42.17943
|
|
kpt# 36, nband= 12, wtk= 1.00000, kpt= 0.3000 0.4500 0.7500 (reduced coord)
|
|
-1.83600 -0.93419 1.40129 3.50283 18.86807 21.64237 24.28289 25.03884
|
|
30.98314 33.63261 39.59344 43.05034
|
|
kpt# 37, nband= 12, wtk= 1.00000, kpt= 0.3250 0.4250 0.7500 (reduced coord)
|
|
-2.03789 -0.98856 1.18781 4.35601 17.59115 21.64418 24.82102 25.95281
|
|
30.33881 34.28442 38.47232 43.94600
|
|
kpt# 38, nband= 12, wtk= 1.00000, kpt= 0.3500 0.4000 0.7500 (reduced coord)
|
|
-2.15911 -1.04099 1.05831 5.00406 16.68995 21.62518 25.26639 26.60605
|
|
29.84617 34.93837 37.41806 44.70560
|
|
kpt# 39, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-2.19955 -1.06120 1.01483 5.25020 16.35943 21.61595 25.44602 26.84498
|
|
29.65281 35.34467 36.85299 45.02940
|
|
kpt# 40, nband= 12, wtk= 1.00000, kpt= 0.3889 0.3889 0.7222 (reduced coord)
|
|
-2.63449 -0.93051 1.19274 5.49348 16.59639 22.66758 24.86403 26.42327
|
|
29.16106 35.47199 36.19968 44.65790
|
|
kpt# 41, nband= 12, wtk= 1.00000, kpt= 0.4028 0.4028 0.6944 (reduced coord)
|
|
-3.15211 -1.21393 2.02948 5.79937 16.90143 23.73507 24.09381 25.60578
|
|
29.07113 35.52737 35.83168 43.62075
|
|
kpt# 42, nband= 12, wtk= 1.00000, kpt= 0.4167 0.4167 0.6667 (reduced coord)
|
|
-3.62686 -1.63199 3.10920 6.15596 17.27018 23.19654 24.56920 24.75675
|
|
29.26512 35.52424 35.71772 42.15817
|
|
kpt# 43, nband= 12, wtk= 1.00000, kpt= 0.4306 0.4306 0.6389 (reduced coord)
|
|
-4.03743 -2.03862 4.24336 6.54657 17.69058 22.24801 23.51564 25.56961
|
|
29.69056 35.47593 35.80185 40.60677
|
|
kpt# 44, nband= 12, wtk= 1.00000, kpt= 0.4444 0.4444 0.6111 (reduced coord)
|
|
-4.37708 -2.39127 5.34976 6.94839 18.14188 21.32617 22.48556 26.11408
|
|
30.34755 35.40574 36.02132 39.19499
|
|
kpt# 45, nband= 12, wtk= 1.00000, kpt= 0.4583 0.4583 0.5833 (reduced coord)
|
|
-4.64302 -2.67415 6.35911 7.33007 18.58761 20.50403 21.56028 26.36218
|
|
31.15369 35.32900 36.31126 38.06915
|
|
kpt# 46, nband= 12, wtk= 1.00000, kpt= 0.4722 0.4722 0.5556 (reduced coord)
|
|
-4.83376 -2.87990 7.19049 7.65194 18.96967 19.85004 20.81847 26.40080
|
|
31.92362 35.25700 36.60237 37.32613
|
|
kpt# 47, nband= 12, wtk= 1.00000, kpt= 0.4861 0.4861 0.5278 (reduced coord)
|
|
-4.94845 -3.00458 7.74908 7.86989 19.21093 19.42610 20.35410 26.35082
|
|
32.45868 35.19702 36.82091 36.98106
|
|
kpt# 48, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
kpt# 49, nband= 12, wtk= 1.00000, kpt= 0.4750 0.5000 0.5250 (reduced coord)
|
|
-4.94539 -3.00124 7.73494 7.86227 19.21875 19.42128 20.36888 26.35305
|
|
32.44367 35.19872 36.82527 36.97808
|
|
kpt# 50, nband= 12, wtk= 1.00000, kpt= 0.4500 0.5000 0.5500 (reduced coord)
|
|
-4.82153 -2.86661 7.15317 7.60767 19.07692 19.69033 20.94050 26.40556
|
|
31.85759 35.25036 36.71052 37.25851
|
|
kpt# 51, nband= 12, wtk= 1.00000, kpt= 0.4250 0.5000 0.5750 (reduced coord)
|
|
-4.61559 -2.64474 6.32497 7.18943 18.94128 19.93872 21.92736 26.37808
|
|
30.97124 35.25277 36.72510 37.85419
|
|
kpt# 52, nband= 12, wtk= 1.00000, kpt= 0.4000 0.5000 0.6000 (reduced coord)
|
|
-4.32849 -2.34001 5.36764 6.62271 18.89177 20.19462 23.13006 26.20299
|
|
29.95381 35.16206 36.92174 38.79613
|
|
kpt# 53, nband= 12, wtk= 1.00000, kpt= 0.3750 0.5000 0.6250 (reduced coord)
|
|
-3.96187 -1.96102 4.36705 5.93396 18.97779 20.48467 24.29618 25.87403
|
|
29.04167 34.97300 37.29449 39.99049
|
|
kpt# 54, nband= 12, wtk= 1.00000, kpt= 0.3500 0.5000 0.6500 (reduced coord)
|
|
-3.51832 -1.52514 3.38945 5.15940 19.21735 20.81097 24.98118 25.42886
|
|
28.66717 34.68987 37.83388 41.24147
|
|
kpt# 55, nband= 12, wtk= 1.00000, kpt= 0.3250 0.5000 0.6750 (reduced coord)
|
|
-3.00265 -1.07428 2.50395 4.33879 19.60526 21.15779 24.77561 24.91574
|
|
29.22250 34.30297 38.53851 42.24252
|
|
kpt# 56, nband= 12, wtk= 1.00000, kpt= 0.3000 0.5000 0.7000 (reduced coord)
|
|
-2.42401 -0.72740 1.84424 3.51370 20.12053 21.47321 24.12209 24.38425
|
|
30.27102 33.79527 39.40252 42.62564
|
|
kpt# 57, nband= 12, wtk= 1.00000, kpt= 0.2750 0.5000 0.7250 (reduced coord)
|
|
-1.80259 -0.74551 1.67659 2.73049 20.72013 21.59843 23.58797 23.89196
|
|
31.36368 33.14701 40.39371 42.26531
|
|
kpt# 58, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-1.19170 -1.19170 2.06199 2.06199 21.29823 21.29823 23.54497 23.54497
|
|
32.33648 32.33649 41.41463 41.41463
|
|
kpt# 59, nband= 12, wtk= 1.00000, kpt= 0.2857 0.5000 0.7857 (reduced coord)
|
|
-1.25726 -1.25726 2.18100 2.18100 20.60963 20.60963 24.19817 24.19817
|
|
32.40244 32.40244 41.46260 41.46260
|
|
kpt# 60, nband= 12, wtk= 1.00000, kpt= 0.3214 0.5000 0.8214 (reduced coord)
|
|
-1.42269 -1.42269 2.50021 2.50021 19.39877 19.39877 25.29047 25.29047
|
|
32.60242 32.60242 41.61072 41.61072
|
|
kpt# 61, nband= 12, wtk= 1.00000, kpt= 0.3571 0.5000 0.8571 (reduced coord)
|
|
-1.62709 -1.62709 2.94051 2.94051 18.17614 18.17614 26.29229 26.29229
|
|
32.93483 32.93483 41.87176 41.87176
|
|
kpt# 62, nband= 12, wtk= 1.00000, kpt= 0.3929 0.5000 0.8929 (reduced coord)
|
|
-1.82123 -1.82123 3.41859 3.41859 17.08056 17.08056 27.06885 27.06885
|
|
33.36572 33.36573 42.25633 42.25633
|
|
kpt# 63, nband= 12, wtk= 1.00000, kpt= 0.4286 0.5000 0.9286 (reduced coord)
|
|
-1.97530 -1.97530 3.85290 3.85290 16.20251 16.20251 27.58880 27.58880
|
|
33.80504 33.80504 42.74151 42.74151
|
|
kpt# 64, nband= 12, wtk= 1.00000, kpt= 0.4643 0.5000 0.9643 (reduced coord)
|
|
-2.07303 -2.07303 4.16139 4.16139 15.62696 15.62696 27.87812 27.87812
|
|
34.13253 34.13253 43.21167 43.21167
|
|
kpt# 65, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 1.0000 (reduced coord)
|
|
-2.10641 -2.10641 4.27386 4.27386 15.42526 15.42526 27.96965 27.96965
|
|
34.25295 34.25295 43.42299 43.42299
|
|
kpt# 66, nband= 12, wtk= 1.00000, kpt= 0.4750 0.4750 0.9500 (reduced coord)
|
|
-2.08323 -2.06442 4.01741 4.31423 15.46325 15.77863 27.85061 27.91343
|
|
33.96104 34.31250 42.81451 43.63602
|
|
kpt# 67, nband= 12, wtk= 1.00000, kpt= 0.4500 0.4500 0.9000 (reduced coord)
|
|
-2.02184 -1.93851 3.34538 4.43482 15.57696 16.74693 27.50473 27.75268
|
|
33.18412 34.48142 41.46454 44.14551
|
|
kpt# 68, nband= 12, wtk= 1.00000, kpt= 0.4250 0.4250 0.8500 (reduced coord)
|
|
-1.95366 -1.72899 2.46546 4.63325 15.76548 18.14483 26.96081 27.50529
|
|
32.11217 34.73357 39.90285 44.67965
|
|
kpt# 69, nband= 12, wtk= 1.00000, kpt= 0.4000 0.4000 0.8000 (reduced coord)
|
|
-1.95922 -1.43633 1.60419 4.90678 16.02727 19.80852 26.25892 27.19571
|
|
30.90184 35.03391 38.33915 45.00435
|
|
kpt# 70, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-2.19955 -1.06120 1.01483 5.25020 16.35943 21.61595 25.44602 26.84498
|
|
29.65281 35.34467 36.85299 45.02940
|
|
kpt# 71, nband= 12, wtk= 1.00000, kpt= 0.3500 0.3500 0.7000 (reduced coord)
|
|
-2.80037 -0.60448 0.87537 5.65751 16.75700 23.45054 24.56299 26.47248
|
|
28.44838 35.48315 35.62489 44.81629
|
|
kpt# 72, nband= 12, wtk= 1.00000, kpt= 0.3250 0.3250 0.6500 (reduced coord)
|
|
-3.65855 -0.06721 1.11273 6.11971 17.21228 23.64474 25.05987 26.09632
|
|
27.49076 34.25335 35.83723 44.50313
|
|
kpt# 73, nband= 12, wtk= 1.00000, kpt= 0.3000 0.3000 0.6000 (reduced coord)
|
|
-4.60958 0.54889 1.57855 6.62592 17.71185 22.72109 25.32161 25.72964
|
|
27.82664 33.18254 35.94120 44.22617
|
|
kpt# 74, nband= 12, wtk= 1.00000, kpt= 0.2750 0.2750 0.5500 (reduced coord)
|
|
-5.56132 1.24214 2.18994 7.16318 18.23475 21.81666 24.43461 25.39054
|
|
29.16220 32.28846 35.90877 44.08658
|
|
kpt# 75, nband= 12, wtk= 1.00000, kpt= 0.2500 0.2500 0.5000 (reduced coord)
|
|
-6.47090 2.00968 2.90692 7.71561 18.74687 20.94956 23.42367 25.10107
|
|
30.36354 31.58882 35.72466 44.10551
|
|
kpt# 76, nband= 12, wtk= 1.00000, kpt= 0.2250 0.2250 0.4500 (reduced coord)
|
|
-7.31712 2.84861 3.70828 8.26573 19.19669 20.13524 22.43747 24.89234
|
|
31.10199 31.20552 35.39948 44.14153
|
|
kpt# 77, nband= 12, wtk= 1.00000, kpt= 0.2000 0.2000 0.4000 (reduced coord)
|
|
-8.08826 3.75401 4.57785 8.79419 19.38427 19.51466 21.49984 24.79721
|
|
30.84609 31.65541 34.97497 43.86921
|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.1750 0.1750 0.3500 (reduced coord)
|
|
-8.77735 4.71976 5.50109 9.28302 18.70545 19.63126 20.61624 24.83225
|
|
30.83779 31.76965 34.53452 43.10109
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.1500 0.1500 0.3000 (reduced coord)
|
|
-9.38002 5.73646 6.46133 9.71615 18.10638 19.50863 19.78429 24.96278
|
|
31.08999 31.63693 34.19786 42.02430
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
|
|
-9.89338 6.79070 7.43774 10.08239 17.59187 19.00065 19.15544 25.10481
|
|
31.34379 31.60988 34.10058 40.92781
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.1000 0.1000 0.2000 (reduced coord)
|
|
-10.31544 7.86016 8.40135 10.37629 17.16578 18.26444 18.61197 25.17879
|
|
30.96575 32.39755 34.34461 39.95348
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.0750 0.0750 0.1500 (reduced coord)
|
|
-10.64487 8.90673 9.30971 10.59780 16.83173 17.58482 17.93873 25.16502
|
|
30.57207 33.44612 34.94958 39.17189
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.0500 0.0500 0.1000 (reduced coord)
|
|
-10.88078 9.85960 10.09641 10.75026 16.59112 16.99312 17.22887 25.10087
|
|
30.22913 34.74299 35.84907 38.61300
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.0250 0.0250 0.0500 (reduced coord)
|
|
-11.02254 10.58390 10.65858 10.83964 16.44629 16.56231 16.63975 25.03835
|
|
29.99586 36.27138 36.91978 38.27560
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86906 10.86906 10.86906 16.39757 16.39757 16.39757 25.01359
|
|
29.91320 37.89255 37.89302 38.15260
|
|
|
|
================================================================================
|
|
== DATASET 33 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 33, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 31.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 31.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file teph_tdep_legacy_4o_DS31_WFK.nc
|
|
|
|
================================================================================
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS33_EIG
|
|
Non-SCF case, kpt 1 ( 0.00000 0.50000 0.00000), residuals and eigenvalues=
|
|
9.53E-15 1.37E-14 1.35E-14 1.03E-14 1.23E-14 1.44E-14 1.08E-14 1.91E-14
|
|
1.71E-14 2.29E-14 3.13E-14 2.81E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 33, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.473E-09, diffor: 0.000E+00, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.842E-11; max= 94.726E-10
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS33_EIG
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.5000 0.0000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.5000 0.0000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 34 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 34, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 31.
|
|
|
|
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 33.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.5000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 1.93514
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
|
|
- 6.00000 4.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 4.35103316
|
|
--- l ekb(1:nproj) -->
|
|
0 6.431505 0.400560
|
|
1 -4.185684 -0.892924
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 2 ipert= 1
|
|
3) idir= 3 ipert= 1
|
|
4) idir= 1 ipert= 2
|
|
5) idir= 2 ipert= 2
|
|
6) idir= 3 ipert= 2
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 34, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 11.265938811612 -4.002E+02 1.726E+00 2.644E+03
|
|
ETOT 2 10.333134453139 -9.328E-01 8.278E-03 1.058E+02
|
|
ETOT 3 10.290568855048 -4.257E-02 5.585E-05 1.217E-01
|
|
ETOT 4 10.290533059807 -3.580E-05 6.896E-06 6.605E-04
|
|
ETOT 5 10.290532879860 -1.799E-07 1.474E-08 7.982E-05
|
|
ETOT 6 10.290532868039 -1.182E-08 9.924E-09 2.900E-05
|
|
|
|
At SCF step 6 max residual= 9.92E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 34.443E-10; max= 99.241E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.75601438E+02 eigvalue= -1.19588926E+01 local= -1.27827630E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.50414321E+02 Hartree= 3.14187799E+01 xc= -9.88441183E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.64795938E+01 enl0= 1.17334313E+02 enl1= -6.51911287E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.01162418E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730977E+01 fr.nonlo= 3.36992583E+02 Ewald= 2.28311402E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717694E+00 frxc 2 = 8.46330750E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1029053287E+02 Ha. Also 2DEtotal= 0.280019639996E+03 eV
|
|
(2DErelax= -4.0116241806E+02 Ha. 2DEnonrelax= 4.1145295093E+02 Ha)
|
|
( non-var. 2DEtotal : 1.0290147077E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 34, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 17.072762682462 -4.290E+02 2.393E+00 2.491E+04
|
|
ETOT 2 16.105854076131 -9.669E-01 1.460E-01 1.713E+04
|
|
ETOT 3 12.559220930606 -3.547E+00 4.103E-03 2.060E+02
|
|
ETOT 4 12.467553147789 -9.167E-02 3.086E-04 9.414E-01
|
|
ETOT 5 12.467025670582 -5.275E-04 9.838E-06 2.474E-02
|
|
ETOT 6 12.467019118934 -6.552E-06 3.274E-07 7.196E-05
|
|
ETOT 7 12.467019099358 -1.958E-08 2.792E-08 2.351E-06
|
|
ETOT 8 12.467019098176 -1.181E-09 9.688E-09 3.418E-08
|
|
|
|
At SCF step 8 max residual= 9.69E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 43.866E-10; max= 96.883E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.77066999E+02 eigvalue= -1.26877960E+01 local= -1.29656797E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.20306480E+02 Hartree= 6.37511858E+01 xc= -1.03575906E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.67035709E+01 enl0= 1.18828673E+02 enl1= -6.46989780E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.33648016E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730947E+01 fr.nonlo= 3.36992584E+02 Ewald= 5.74932263E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717693E+00 frxc 2 = 8.46330738E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1246701910E+02 Ha. Also 2DEtotal= 0.339244842270E+03 eV
|
|
(2DErelax= -4.3364801624E+02 Ha. 2DEnonrelax= 4.4611503534E+02 Ha)
|
|
( non-var. 2DEtotal : 1.2466905023E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 34, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 11.262272083552 -4.002E+02 1.726E+00 2.642E+03
|
|
ETOT 2 10.332905894196 -9.294E-01 5.568E-03 1.053E+02
|
|
ETOT 3 10.290539570366 -4.237E-02 5.693E-05 1.266E-01
|
|
ETOT 4 10.290503516656 -3.605E-05 3.024E-06 4.484E-03
|
|
ETOT 5 10.290502835172 -6.815E-07 9.875E-09 2.387E-03
|
|
|
|
At SCF step 5 max residual= 9.88E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.336E-10; max= 98.752E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.75728674E+02 eigvalue= -1.19740071E+01 local= -1.27885128E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.50414585E+02 Hartree= 3.14189077E+01 xc= -9.88446484E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.64311620E+01 enl0= 1.17328002E+02 enl1= -6.51911009E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.01162448E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730946E+01 fr.nonlo= 3.36992586E+02 Ewald= 2.28311402E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717692E+00 frxc 2 = 8.46330734E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1029050284E+02 Ha. Also 2DEtotal= 0.280018822760E+03 eV
|
|
(2DErelax= -4.0116244836E+02 Ha. 2DEnonrelax= 4.1145295120E+02 Ha)
|
|
( non-var. 2DEtotal : 1.0290154326E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 34, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 11.266467273206 -4.002E+02 1.726E+00 2.644E+03
|
|
ETOT 2 10.333794845265 -9.327E-01 1.159E-02 1.059E+02
|
|
ETOT 3 10.291227342538 -4.257E-02 5.606E-05 1.210E-01
|
|
ETOT 4 10.291191647951 -3.569E-05 1.283E-05 5.937E-04
|
|
ETOT 5 10.291191472934 -1.750E-07 4.436E-08 3.734E-05
|
|
ETOT 6 10.291191468773 -4.161E-09 9.770E-09 1.833E-05
|
|
|
|
At SCF step 6 max residual= 9.77E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 30.225E-10; max= 97.704E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.75652058E+02 eigvalue= -1.19685650E+01 local= -1.27847912E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.50413758E+02 Hartree= 3.14186791E+01 xc= -9.88433352E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.64604340E+01 enl0= 1.17332089E+02 enl1= -6.51910502E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.01161811E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730985E+01 fr.nonlo= 3.36992632E+02 Ewald= 2.28311402E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717665E+00 frxc 2 = 8.46330874E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1029119147E+02 Ha. Also 2DEtotal= 0.280037561434E+03 eV
|
|
(2DErelax= -4.0116181105E+02 Ha. 2DEnonrelax= 4.1145300252E+02 Ha)
|
|
( non-var. 2DEtotal : 1.0290872172E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 34, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 17.071908256075 -4.290E+02 2.283E+00 2.491E+04
|
|
ETOT 2 16.105612306018 -9.663E-01 1.520E-01 1.714E+04
|
|
ETOT 3 12.557120454608 -3.548E+00 4.357E-03 2.062E+02
|
|
ETOT 4 12.465426537763 -9.169E-02 3.154E-04 9.425E-01
|
|
ETOT 5 12.464901332852 -5.252E-04 9.812E-06 2.574E-02
|
|
ETOT 6 12.464894552931 -6.780E-06 3.194E-07 7.323E-05
|
|
ETOT 7 12.464894533086 -1.985E-08 2.771E-08 2.154E-06
|
|
ETOT 8 12.464894532812 -2.734E-10 9.192E-09 3.361E-08
|
|
|
|
At SCF step 8 max residual= 9.19E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 44.017E-10; max= 91.923E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.77000728E+02 eigvalue= -1.26798216E+01 local= -1.29631883E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.20308923E+02 Hartree= 6.37527055E+01 xc= -1.03577678E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.67355853E+01 enl0= 1.18830773E+02 enl1= -6.46991581E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.33650185E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730990E+01 fr.nonlo= 3.36992622E+02 Ewald= 5.74932263E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717669E+00 frxc 2 = 8.46330892E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1246489453E+02 Ha. Also 2DEtotal= 0.339187029907E+03 eV
|
|
(2DErelax= -4.3365018515E+02 Ha. 2DEnonrelax= 4.4611507968E+02 Ha)
|
|
( non-var. 2DEtotal : 1.2464827793E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 34, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 11.264162376943 -4.002E+02 1.726E+00 2.643E+03
|
|
ETOT 2 10.334074013403 -9.301E-01 9.124E-03 1.055E+02
|
|
ETOT 3 10.291632188923 -4.244E-02 5.852E-05 1.263E-01
|
|
ETOT 4 10.291596421611 -3.577E-05 9.066E-06 5.395E-03
|
|
ETOT 5 10.291595541121 -8.805E-07 2.501E-08 2.584E-03
|
|
ETOT 6 10.291594822565 -7.186E-07 9.871E-09 3.593E-06
|
|
|
|
At SCF step 6 max residual= 9.87E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.701E-10; max= 98.714E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.75778539E+02 eigvalue= -1.19835901E+01 local= -1.27905092E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.50413164E+02 Hartree= 3.14185229E+01 xc= -9.88429578E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.64119845E+01 enl0= 1.17325932E+02 enl1= -6.51910238E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.01161402E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22731006E+01 fr.nonlo= 3.36992624E+02 Ewald= 2.28311402E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717668E+00 frxc 2 = 8.46330891E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1029159482E+02 Ha. Also 2DEtotal= 0.280048537248E+03 eV
|
|
(2DErelax= -4.0116140242E+02 Ha. 2DEnonrelax= 4.1145299725E+02 Ha)
|
|
( non-var. 2DEtotal : 1.0291296208E+01 Ha)
|
|
|
|
Components of the Sternheimer part only of the second-order derivatives of the electronic energy,
|
|
EIGR2D, in Ha unit.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -2.3690578795E+00 0.0000000000E+00
|
|
1 1 2 1 -1.1845304312E+00 2.9488162648E-07
|
|
1 1 3 1 -1.1845294118E+00 1.1004647319E-06
|
|
2 1 1 1 -1.1845304312E+00 -2.9488162643E-07
|
|
2 1 2 1 -2.2387532434E+00 0.0000000000E+00
|
|
2 1 3 1 -1.1845316029E+00 -9.2654622616E-07
|
|
3 1 1 1 -1.1845294118E+00 -1.1004647319E-06
|
|
3 1 2 1 -1.1845316029E+00 9.2654622609E-07
|
|
3 1 3 1 -2.3690606867E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 2 1 3.8402824914E-09 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 10.2901470677 0.0000000000
|
|
1 1 2 1 5.1459841955 -0.0001168835
|
|
1 1 3 1 5.1448613836 0.0006188359
|
|
1 1 1 2 -8.7690890628 -0.0005696981
|
|
1 1 2 2 -4.3834109689 -0.0004873630
|
|
1 1 3 2 -4.3848781053 0.0007730437
|
|
|
|
2 1 1 1 5.1453715977 0.0000251724
|
|
2 1 2 1 12.4669050144 0.0000000000
|
|
2 1 3 1 5.1417720649 -0.0005471461
|
|
2 1 1 2 -4.3846621233 -0.0001089953
|
|
2 1 2 2 -5.8722753945 0.0002255555
|
|
2 1 3 2 -4.3849683301 -0.0000937345
|
|
|
|
3 1 1 1 5.1448760138 -0.0006211279
|
|
3 1 2 1 5.1459654009 0.0003196759
|
|
3 1 3 1 10.2901543169 0.0000000000
|
|
3 1 1 2 -4.3837917317 0.0004227233
|
|
3 1 2 2 -4.3828830808 0.0001170513
|
|
3 1 3 2 -8.7694240323 -0.0000536100
|
|
|
|
1 2 1 1 -8.7691433450 0.0005713701
|
|
1 2 2 1 -4.3847666633 0.0002812604
|
|
1 2 3 1 -4.3838501725 -0.0004208480
|
|
1 2 1 2 10.2908721621 0.0000000000
|
|
1 2 2 2 5.1453841635 0.0002131517
|
|
1 2 3 2 5.1455273139 0.0000107799
|
|
|
|
2 2 1 1 -4.3839795352 0.0003922809
|
|
2 2 2 1 -5.8722908834 -0.0002301815
|
|
2 2 3 1 -4.3869240940 -0.0003309915
|
|
2 2 1 2 5.1454481011 -0.0000314178
|
|
2 2 2 2 12.4648277840 0.0000000000
|
|
2 2 3 2 5.1457911298 0.0000140215
|
|
|
|
3 2 1 1 -4.3848737647 -0.0007701015
|
|
3 2 2 1 -4.3847178452 0.0001133695
|
|
3 2 3 1 -8.7694506490 0.0000500631
|
|
3 2 1 2 5.1455224408 -0.0000135598
|
|
3 2 2 2 5.1461379123 -0.0000085944
|
|
3 2 3 2 10.2912961985 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.5106841319 -0.0000029955
|
|
1 1 2 1 -0.0489213355 -0.0000493427
|
|
1 1 3 1 0.0489258487 0.0000225917
|
|
1 1 1 2 -0.3286206168 -0.0000218568
|
|
1 1 2 2 -0.0650228011 -0.0000194573
|
|
1 1 3 2 0.0650513141 0.0000591123
|
|
|
|
2 1 1 1 -0.0487337629 0.0000452260
|
|
2 1 2 1 0.5107739042 0.0000071122
|
|
2 1 3 1 -0.0488950064 -0.0000361232
|
|
2 1 1 2 -0.0649779639 0.0000057295
|
|
2 1 2 2 -0.3286573541 0.0000307718
|
|
2 1 3 2 -0.0649279080 -0.0000324766
|
|
|
|
3 1 1 1 0.0487651175 -0.0000226946
|
|
3 1 2 1 -0.0489231612 0.0000259125
|
|
3 1 3 1 0.5108465503 0.0000030984
|
|
3 1 1 2 0.0650138735 0.0000326665
|
|
3 1 2 2 -0.0650328342 0.0000002325
|
|
3 1 3 2 -0.3286305676 -0.0000496726
|
|
|
|
1 2 1 1 -0.3286915329 0.0000155096
|
|
1 2 2 1 -0.0650870111 -0.0000092289
|
|
1 2 3 1 0.0651000306 -0.0000333781
|
|
1 2 1 2 0.5107557838 -0.0000038946
|
|
1 2 2 2 -0.0487912163 0.0000040401
|
|
1 2 3 2 0.0487956324 -0.0000060591
|
|
|
|
2 2 1 1 -0.0649420310 0.0000263947
|
|
2 2 2 1 -0.3285605505 -0.0000281809
|
|
2 2 3 1 -0.0651063580 0.0000016517
|
|
2 2 1 2 -0.0487754313 0.0000041175
|
|
2 2 2 2 0.5107163146 -0.0000042630
|
|
2 2 3 2 -0.0487792863 0.0000050646
|
|
|
|
3 2 1 1 0.0649656648 -0.0000583079
|
|
3 2 2 1 -0.0650250789 0.0000223123
|
|
3 2 3 1 -0.3285615497 0.0000555118
|
|
3 2 1 2 0.0487771961 0.0000059343
|
|
3 2 2 2 -0.0487761976 -0.0000048210
|
|
3 2 3 2 0.5107065519 0.0000040194
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.00000
|
|
Phonon energies in Hartree :
|
|
1.765640E-03 1.766357E-03 4.326361E-03 6.070979E-03 6.251009E-03
|
|
6.251219E-03
|
|
Phonon energies in meV :
|
|
- 4.804550E+01 4.806502E+01 1.177263E+02 1.651997E+02 1.700986E+02
|
|
- 1.701043E+02
|
|
Phonon frequencies in cm-1 :
|
|
- 3.875132E+02 3.876706E+02 9.495265E+02 1.332426E+03 1.371938E+03
|
|
- 1.371984E+03
|
|
Phonon frequencies in Thz :
|
|
- 1.161735E+01 1.162207E+01 2.846609E+01 3.994512E+01 4.112966E+01
|
|
- 4.113104E+01
|
|
Phonon energies in Kelvin :
|
|
- 5.575443E+02 5.577708E+02 1.366155E+03 1.917061E+03 1.973910E+03
|
|
- 1.973976E+03
|
|
Components of second-order derivatives of the electronic energy, EIGR2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -3.0242536238E+00 0.0000000000E+00
|
|
1 1 2 1 -1.5121899663E+00 -3.2939919034E-05
|
|
1 1 3 1 -1.5121277744E+00 5.9622735152E-06
|
|
2 1 1 1 -1.5121899663E+00 3.2939919034E-05
|
|
2 1 2 1 -4.8060776247E+00 0.0000000000E+00
|
|
2 1 3 1 -1.5123696122E+00 4.6695709907E-06
|
|
3 1 1 1 -1.5121277744E+00 -5.9622735152E-06
|
|
3 1 2 1 -1.5123696122E+00 -4.6695709908E-06
|
|
3 1 3 1 -3.0242664573E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 2 1 3.8402824914E-09 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
|
|
================================================================================
|
|
|
|
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
|
|
Warning : the total shift must be computed through anaddb,
|
|
here, only the contribution of one q point is printed.
|
|
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
|
|
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39271 1.40208
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
|
|
29.91320 37.89256 37.89763 38.15260
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.00624 -0.07049 -0.07179 -0.07962 -0.08095 -0.08095 -0.08095 -0.02971
|
|
-0.00907 0.04577 0.04933 0.01371
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.16976 -1.91803 -1.95347 -2.16657 -2.20269 -2.20269 -2.20269 -0.80848
|
|
-0.24669 1.24540 1.34229 0.37303
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 35 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 35, }
|
|
dimensions: {natom: 2, nkpt: 85, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 804, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 32.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 31.
|
|
|
|
mkfilename : get1den/=0, take file _DEN from output of DATASET 34.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
|
|
- 6.00000 4.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 4.35103316
|
|
--- l ekb(1:nproj) -->
|
|
0 6.431505 0.400560
|
|
1 -4.185684 -0.892924
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file teph_tdep_legacy_4o_DS32_WFK.nc
|
|
|
|
================================================================================
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS35_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.50000 0.00000), residuals and eigenvalues=
|
|
5.34E-15 5.92E-15 8.44E-15 8.27E-15 8.27E-15 1.07E-14 1.19E-14 1.25E-14
|
|
1.36E-14 1.38E-14 1.47E-13 2.38E-13
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
Non-SCF case, kpt 2 ( 0.45833 0.50000 0.00000), residuals and eigenvalues=
|
|
1.45E-03 1.29E-03 7.83E-04 2.11E-03 4.81E-04 2.67E-03 1.40E-03 1.52E-03
|
|
1.21E-03 1.31E-03 1.85E-03 3.16E-03
|
|
-1.0152E-01 -5.1066E-02 1.5107E-01 1.5869E-01 5.6435E-01 5.8083E-01
|
|
1.0228E+00 1.0244E+00 1.2498E+00 1.2608E+00 1.5818E+00 1.6034E+00
|
|
prteigrs : nnsclo,ikpt= 1 2 max resid (excl. the buffer)= 2.66934E-03
|
|
Non-SCF case, kpt 3 ( 0.41667 0.50000 0.00000), residuals and eigenvalues=
|
|
4.97E-03 5.10E-03 4.58E-03 3.55E-03 5.40E-03 3.62E-03 5.06E-03 5.28E-03
|
|
3.83E-03 3.72E-03 8.49E-03 7.44E-03
|
|
-1.2292E-01 -2.3416E-02 1.3528E-01 1.6354E-01 5.6805E-01 6.0964E-01
|
|
1.0081E+00 1.0140E+00 1.2306E+00 1.2624E+00 1.5488E+00 1.6216E+00
|
|
prteigrs : nnsclo,ikpt= 1 3 max resid (excl. the buffer)= 5.39936E-03
|
|
Non-SCF case, kpt 4 ( 0.37500 0.50000 0.00000), residuals and eigenvalues=
|
|
1.14E-02 1.11E-02 8.06E-03 1.01E-02 7.64E-03 1.08E-02 9.67E-03 1.30E-02
|
|
8.12E-03 8.08E-03 1.82E-02 1.86E-02
|
|
-1.4134E-01 3.0344E-03 1.1569E-01 1.7151E-01 5.7573E-01 6.5144E-01
|
|
9.8442E-01 9.9698E-01 1.2064E+00 1.2645E+00 1.5106E+00 1.6387E+00
|
|
prteigrs : nnsclo,ikpt= 1 4 max resid (excl. the buffer)= 1.30110E-02
|
|
Non-SCF case, kpt 5 ( 0.33333 0.50000 0.00000), residuals and eigenvalues=
|
|
1.97E-02 2.03E-02 1.79E-02 1.46E-02 1.97E-02 1.35E-02 1.80E-02 2.09E-02
|
|
1.42E-02 1.38E-02 2.96E-02 2.73E-02
|
|
-1.5648E-01 2.0069E-02 1.0388E-01 1.8248E-01 5.8681E-01 7.0277E-01
|
|
9.5383E-01 9.7319E-01 1.1826E+00 1.2673E+00 1.4747E+00 1.6350E+00
|
|
prteigrs : nnsclo,ikpt= 1 5 max resid (excl. the buffer)= 2.09270E-02
|
|
Non-SCF case, kpt 6 ( 0.29167 0.50000 0.00000), residuals and eigenvalues=
|
|
3.09E-02 3.08E-02 2.42E-02 2.55E-02 2.33E-02 2.38E-02 2.07E-02 3.51E-02
|
|
2.36E-02 2.27E-02 4.04E-02 3.70E-02
|
|
-1.6828E-01 1.4470E-02 1.1530E-01 1.9609E-01 6.0094E-01 7.6015E-01
|
|
9.1713E-01 9.4335E-01 1.1628E+00 1.2707E+00 1.4448E+00 1.6022E+00
|
|
prteigrs : nnsclo,ikpt= 1 6 max resid (excl. the buffer)= 3.51400E-02
|
|
Non-SCF case, kpt 7 ( 0.25000 0.50000 0.00000), residuals and eigenvalues=
|
|
4.48E-02 4.36E-02 3.39E-02 3.85E-02 3.09E-02 3.68E-02 2.36E-02 5.17E-02
|
|
3.85E-02 3.64E-02 4.96E-02 4.50E-02
|
|
-1.7666E-01 -6.5756E-03 1.4386E-01 2.1195E-01 6.1778E-01 8.2040E-01
|
|
8.7733E-01 9.0733E-01 1.1504E+00 1.2749E+00 1.4209E+00 1.5488E+00
|
|
prteigrs : nnsclo,ikpt= 1 7 max resid (excl. the buffer)= 5.17346E-02
|
|
Non-SCF case, kpt 8 ( 0.20833 0.50000 0.00000), residuals and eigenvalues=
|
|
5.91E-02 6.02E-02 4.85E-02 4.87E-02 4.92E-02 4.45E-02 3.30E-02 6.22E-02
|
|
5.22E-02 4.87E-02 5.18E-02 5.13E-02
|
|
-1.8152E-01 -3.1246E-02 1.7807E-01 2.2954E-01 6.3730E-01 8.3671E-01
|
|
8.6950E-01 8.8160E-01 1.1408E+00 1.2798E+00 1.4014E+00 1.4893E+00
|
|
prteigrs : nnsclo,ikpt= 1 8 max resid (excl. the buffer)= 6.22198E-02
|
|
Non-SCF case, kpt 9 ( 0.16667 0.50000 0.00000), residuals and eigenvalues=
|
|
7.81E-02 7.72E-02 6.28E-02 6.68E-02 6.51E-02 6.55E-02 4.55E-02 7.82E-02
|
|
7.47E-02 6.82E-02 5.93E-02 6.14E-02
|
|
-1.8333E-01 -5.5183E-02 2.1287E-01 2.4791E-01 6.5827E-01 7.9819E-01
|
|
8.3046E-01 9.3503E-01 1.1432E+00 1.2862E+00 1.3883E+00 1.4383E+00
|
|
prteigrs : nnsclo,ikpt= 1 9 max resid (excl. the buffer)= 7.81817E-02
|
|
Non-SCF case, kpt 10 ( 0.12500 0.50000 0.00000), residuals and eigenvalues=
|
|
9.59E-02 9.92E-02 8.23E-02 8.19E-02 9.21E-02 7.97E-02 5.73E-02 9.12E-02
|
|
9.45E-02 8.50E-02 6.59E-02 7.31E-02
|
|
-1.8211E-01 -7.6345E-02 2.4573E-01 2.6595E-01 6.8085E-01 7.6352E-01
|
|
7.9656E-01 9.7647E-01 1.1530E+00 1.2929E+00 1.3763E+00 1.4010E+00
|
|
prteigrs : nnsclo,ikpt= 1 10 max resid (excl. the buffer)= 9.91561E-02
|
|
Non-SCF case, kpt 11 ( 0.08333 0.50000 0.00000), residuals and eigenvalues=
|
|
1.19E-01 1.19E-01 1.03E-01 1.06E-01 1.18E-01 1.14E-01 8.92E-02 1.06E-01
|
|
1.21E-01 1.07E-01 8.19E-02 8.67E-02
|
|
-1.7870E-01 -9.3866E-02 2.7321E-01 2.8303E-01 7.0184E-01 7.3828E-01
|
|
7.6840E-01 9.9292E-01 1.1769E+00 1.3006E+00 1.3650E+00 1.3891E+00
|
|
prteigrs : nnsclo,ikpt= 1 11 max resid (excl. the buffer)= 1.20935E-01
|
|
Non-SCF case, kpt 12 ( 0.04167 0.50000 0.00000), residuals and eigenvalues=
|
|
1.40E-01 1.46E-01 1.27E-01 1.26E-01 1.54E-01 1.36E-01 1.08E-01 1.22E-01
|
|
1.45E-01 1.27E-01 1.02E-01 1.05E-01
|
|
-1.7417E-01 -1.0524E-01 2.9064E-01 2.9840E-01 7.1648E-01 7.2519E-01
|
|
7.5138E-01 9.9883E-01 1.1990E+00 1.3050E+00 1.3665E+00 1.3924E+00
|
|
prteigrs : nnsclo,ikpt= 1 12 max resid (excl. the buffer)= 1.53568E-01
|
|
Non-SCF case, kpt 13 ( 0.00000 0.50000 0.00000), residuals and eigenvalues=
|
|
9.16E-03 1.24E-01 1.39E-01 4.53E-01 2.94E-01 2.02E-01 1.94E-01 2.45E-01
|
|
1.20E-01 7.23E-02 1.51E-01 1.03E-01
|
|
-1.7516E-01 -1.0351E-01 2.9697E-01 3.3698E-01 7.1901E-01 7.5111E-01
|
|
7.5969E-01 9.7588E-01 1.2158E+00 1.3033E+00 1.3958E+00 1.4407E+00
|
|
prteigrs : nnsclo,ikpt= 1 13 max resid (excl. the buffer)= 4.53142E-01
|
|
Non-SCF case, kpt 14 ( 0.00000 0.53571 0.03571), residuals and eigenvalues=
|
|
1.46E-01 1.47E-01 1.34E-01 1.34E-01 1.56E-01 1.50E-01 1.33E-01 1.01E-01
|
|
1.50E-01 1.32E-01 1.07E-01 1.03E-01
|
|
-1.7887E-01 -1.0078E-01 2.9331E-01 3.0255E-01 7.1417E-01 7.2934E-01
|
|
7.4941E-01 9.9107E-01 1.1997E+00 1.3064E+00 1.3539E+00 1.3996E+00
|
|
prteigrs : nnsclo,ikpt= 1 14 max resid (excl. the buffer)= 1.55819E-01
|
|
Non-SCF case, kpt 15 ( 0.00000 0.57143 0.07143), residuals and eigenvalues=
|
|
1.28E-01 1.30E-01 1.17E-01 1.16E-01 1.37E-01 1.33E-01 1.09E-01 8.51E-02
|
|
1.32E-01 1.17E-01 9.63E-02 8.57E-02
|
|
-1.9270E-01 -7.9828E-02 2.7369E-01 2.9784E-01 7.1379E-01 7.2704E-01
|
|
7.6255E-01 9.8980E-01 1.1819E+00 1.3081E+00 1.3153E+00 1.4174E+00
|
|
prteigrs : nnsclo,ikpt= 1 15 max resid (excl. the buffer)= 1.37043E-01
|
|
Non-SCF case, kpt 16 ( 0.00000 0.60714 0.10714), residuals and eigenvalues=
|
|
1.14E-01 1.16E-01 1.02E-01 1.02E-01 1.21E-01 1.19E-01 8.96E-02 7.17E-02
|
|
1.16E-01 1.05E-01 9.44E-02 7.50E-02
|
|
-2.0651E-01 -5.2426E-02 2.4500E-01 2.9416E-01 7.0631E-01 7.3636E-01
|
|
7.8177E-01 9.8591E-01 1.1613E+00 1.2709E+00 1.3134E+00 1.4531E+00
|
|
prteigrs : nnsclo,ikpt= 1 16 max resid (excl. the buffer)= 1.21236E-01
|
|
Non-SCF case, kpt 17 ( 0.00000 0.64286 0.14286), residuals and eigenvalues=
|
|
1.03E-01 1.04E-01 9.14E-02 9.05E-02 1.09E-01 1.08E-01 7.40E-02 6.17E-02
|
|
1.03E-01 9.50E-02 9.89E-02 7.35E-02
|
|
-2.1815E-01 -2.0935E-02 2.1072E-01 2.9097E-01 6.9911E-01 7.4867E-01
|
|
8.0493E-01 9.7664E-01 1.1428E+00 1.2326E+00 1.3168E+00 1.5039E+00
|
|
prteigrs : nnsclo,ikpt= 1 17 max resid (excl. the buffer)= 1.08726E-01
|
|
Non-SCF case, kpt 18 ( 0.00000 0.67857 0.17857), residuals and eigenvalues=
|
|
9.44E-02 9.61E-02 8.33E-02 8.25E-02 9.97E-02 9.92E-02 6.24E-02 5.51E-02
|
|
9.40E-02 8.77E-02 1.06E-01 8.13E-02
|
|
-2.2689E-01 1.3556E-02 1.7329E-01 2.8852E-01 6.9389E-01 7.6035E-01
|
|
8.2994E-01 9.6043E-01 1.1295E+00 1.2020E+00 1.3195E+00 1.5646E+00
|
|
prteigrs : nnsclo,ikpt= 1 18 max resid (excl. the buffer)= 9.96957E-02
|
|
Non-SCF case, kpt 19 ( 0.00000 0.71429 0.21429), residuals and eigenvalues=
|
|
8.93E-02 9.08E-02 7.84E-02 7.77E-02 9.42E-02 9.40E-02 5.47E-02 5.20E-02
|
|
8.83E-02 8.32E-02 1.12E-01 9.36E-02
|
|
-2.3235E-01 4.9565E-02 1.3517E-01 2.8702E-01 6.9083E-01 7.6883E-01
|
|
8.5362E-01 9.3944E-01 1.1220E+00 1.1796E+00 1.3211E+00 1.6235E+00
|
|
prteigrs : nnsclo,ikpt= 1 19 max resid (excl. the buffer)= 9.42471E-02
|
|
Non-SCF case, kpt 20 ( 0.00000 0.75000 0.25000), residuals and eigenvalues=
|
|
8.75E-02 8.87E-02 7.65E-02 7.59E-02 9.24E-02 9.22E-02 5.05E-02 5.25E-02
|
|
8.63E-02 8.17E-02 1.14E-01 9.95E-02
|
|
-2.3425E-01 7.5623E-02 1.0836E-01 2.8652E-01 6.8982E-01 7.7201E-01
|
|
8.6613E-01 9.2671E-01 1.1196E+00 1.1702E+00 1.3216E+00 1.6511E+00
|
|
prteigrs : nnsclo,ikpt= 1 20 max resid (excl. the buffer)= 9.24308E-02
|
|
Non-SCF case, kpt 21 ( 0.00000 0.78571 0.28571), residuals and eigenvalues=
|
|
8.70E-02 1.19E-01 7.80E-02 4.73E-02 4.55E-02 6.78E-02 8.46E-02 9.20E-02
|
|
9.55E-02 7.65E-02 1.22E-01 8.95E-02
|
|
-2.3295E-01 4.9824E-02 1.3645E-01 2.8629E-01 6.9418E-01 7.7068E-01
|
|
8.5425E-01 9.4168E-01 1.1197E+00 1.1801E+00 1.3184E+00 1.6304E+00
|
|
prteigrs : nnsclo,ikpt= 1 21 max resid (excl. the buffer)= 1.18995E-01
|
|
Non-SCF case, kpt 22 ( 0.00000 0.82143 0.32143), residuals and eigenvalues=
|
|
8.98E-02 1.19E-01 8.10E-02 4.85E-02 4.58E-02 7.28E-02 9.38E-02 9.20E-02
|
|
1.04E-01 7.42E-02 1.19E-01 6.79E-02
|
|
-2.2790E-01 1.3425E-02 1.7506E-01 2.8800E-01 6.9630E-01 7.6420E-01
|
|
8.2966E-01 9.6283E-01 1.1277E+00 1.2012E+00 1.3164E+00 1.5762E+00
|
|
prteigrs : nnsclo,ikpt= 1 22 max resid (excl. the buffer)= 1.18908E-01
|
|
Non-SCF case, kpt 23 ( 0.00000 0.85714 0.35714), residuals and eigenvalues=
|
|
9.13E-02 1.35E-01 8.63E-02 3.40E-02 3.82E-02 6.66E-02 1.16E-01 9.88E-02
|
|
1.15E-01 7.19E-02 1.09E-01 4.81E-02
|
|
-2.2027E-01 -2.1411E-02 2.1256E-01 2.8978E-01 7.0304E-01 7.5375E-01
|
|
8.0393E-01 9.7722E-01 1.1426E+00 1.2279E+00 1.3134E+00 1.5073E+00
|
|
prteigrs : nnsclo,ikpt= 1 23 max resid (excl. the buffer)= 1.35158E-01
|
|
Non-SCF case, kpt 24 ( 0.00000 0.89286 0.39286), residuals and eigenvalues=
|
|
4.07E-03 1.35E-01 1.61E-01 6.70E-02 1.59E-01 4.60E-02 1.41E-01 1.20E-01
|
|
1.22E-01 4.26E-02 4.16E-02 5.60E-02
|
|
-2.1258E-01 -5.1534E-02 2.4475E-01 2.9598E-01 7.1498E-01 7.3204E-01
|
|
7.8176E-01 9.7053E-01 1.1647E+00 1.2687E+00 1.3098E+00 1.4271E+00
|
|
prteigrs : nnsclo,ikpt= 1 24 max resid (excl. the buffer)= 1.60701E-01
|
|
Non-SCF case, kpt 25 ( 0.00000 0.92857 0.42857), residuals and eigenvalues=
|
|
5.31E-03 1.36E-01 1.54E-01 4.98E-02 4.12E-02 1.49E-01 1.32E-01 1.08E-01
|
|
1.09E-01 4.35E-02 3.95E-02 4.61E-02
|
|
-2.0028E-01 -7.9546E-02 2.7050E-01 2.9862E-01 7.1924E-01 7.2265E-01
|
|
7.6296E-01 9.7397E-01 1.1831E+00 1.3016E+00 1.3121E+00 1.3929E+00
|
|
prteigrs : nnsclo,ikpt= 1 25 max resid (excl. the buffer)= 1.54365E-01
|
|
Non-SCF case, kpt 26 ( 0.00000 0.96429 0.46429), residuals and eigenvalues=
|
|
6.06E-03 1.36E-01 1.51E-01 4.33E-02 3.31E-02 1.42E-01 1.31E-01 1.02E-01
|
|
9.43E-02 4.11E-02 3.70E-02 4.23E-02
|
|
-1.8786E-01 -1.0094E-01 2.8681E-01 2.9895E-01 7.1727E-01 7.2081E-01
|
|
7.5025E-01 9.7292E-01 1.1978E+00 1.2958E+00 1.3468E+00 1.3723E+00
|
|
prteigrs : nnsclo,ikpt= 1 26 max resid (excl. the buffer)= 1.50747E-01
|
|
Non-SCF case, kpt 27 ( 0.00000 1.00000 0.50000), residuals and eigenvalues=
|
|
8.20E-03 1.39E-01 1.48E-01 3.44E-02 3.27E-02 1.37E-01 1.25E-01 9.50E-02
|
|
4.20E-02 9.21E-02 4.02E-02 3.91E-02
|
|
-1.8158E-01 -1.1029E-01 2.9251E-01 2.9939E-01 7.1659E-01 7.2057E-01
|
|
7.4627E-01 9.7413E-01 1.2029E+00 1.2932E+00 1.3609E+00 1.3673E+00
|
|
prteigrs : nnsclo,ikpt= 1 27 max resid (excl. the buffer)= 1.47640E-01
|
|
Non-SCF case, kpt 28 ( 0.03571 1.00000 0.53571), residuals and eigenvalues=
|
|
1.16E-02 1.42E-01 1.45E-01 3.17E-02 3.64E-02 1.37E-01 1.21E-01 9.14E-02
|
|
4.53E-02 9.40E-02 4.28E-02 3.76E-02
|
|
-1.8659E-01 -1.0208E-01 2.8791E-01 2.9726E-01 7.1573E-01 7.2639E-01
|
|
7.4942E-01 9.7616E-01 1.1955E+00 1.2962E+00 1.3496E+00 1.3743E+00
|
|
prteigrs : nnsclo,ikpt= 1 28 max resid (excl. the buffer)= 1.45043E-01
|
|
Non-SCF case, kpt 29 ( 0.07143 1.00000 0.57143), residuals and eigenvalues=
|
|
1.28E-02 1.45E-01 1.45E-01 3.87E-02 4.14E-02 1.36E-01 1.16E-01 9.35E-02
|
|
4.36E-02 9.34E-02 4.41E-02 3.23E-02
|
|
-1.9732E-01 -8.0948E-02 2.7103E-01 2.9462E-01 7.1537E-01 7.3762E-01
|
|
7.6006E-01 9.7662E-01 1.1796E+00 1.3016E+00 1.3166E+00 1.3945E+00
|
|
prteigrs : nnsclo,ikpt= 1 29 max resid (excl. the buffer)= 1.45023E-01
|
|
Non-SCF case, kpt 30 ( 0.10714 1.00000 0.60714), residuals and eigenvalues=
|
|
1.84E-02 1.49E-01 1.42E-01 4.56E-02 5.52E-02 1.37E-01 9.45E-02 9.59E-02
|
|
6.20E-02 1.03E-01 4.73E-02 3.64E-02
|
|
-2.0930E-01 -5.3038E-02 2.4464E-01 2.9437E-01 7.1865E-01 7.4899E-01
|
|
7.7762E-01 9.7564E-01 1.1596E+00 1.2727E+00 1.3105E+00 1.4292E+00
|
|
prteigrs : nnsclo,ikpt= 1 30 max resid (excl. the buffer)= 1.48559E-01
|
|
Non-SCF case, kpt 31 ( 0.14286 1.00000 0.64286), residuals and eigenvalues=
|
|
2.88E-02 1.53E-01 1.34E-01 6.02E-02 7.48E-02 1.37E-01 4.49E-02 1.04E-01
|
|
1.17E-01 1.21E-01 5.28E-02 4.72E-02
|
|
-2.1978E-01 -2.1069E-02 2.1196E-01 2.9645E-01 7.2825E-01 7.5708E-01
|
|
8.0134E-01 9.6662E-01 1.1444E+00 1.2310E+00 1.3154E+00 1.4790E+00
|
|
prteigrs : nnsclo,ikpt= 1 31 max resid (excl. the buffer)= 1.52520E-01
|
|
Non-SCF case, kpt 32 ( 0.17857 1.00000 0.67857), residuals and eigenvalues=
|
|
3.79E-03 6.71E-02 1.23E-01 2.11E-01 1.76E-01 1.15E-01 6.47E-02 2.04E-01
|
|
5.67E-02 2.53E-02 1.16E-01 6.80E-02
|
|
-2.3058E-01 1.5773E-02 1.8131E-01 3.1123E-01 7.1487E-01 7.8639E-01
|
|
8.3347E-01 9.5990E-01 1.1281E+00 1.1988E+00 1.3453E+00 1.5317E+00
|
|
prteigrs : nnsclo,ikpt= 1 32 max resid (excl. the buffer)= 2.11093E-01
|
|
Non-SCF case, kpt 33 ( 0.21429 1.00000 0.71429), residuals and eigenvalues=
|
|
2.86E-03 3.21E-02 1.89E-01 1.02E-01 7.27E-02 1.48E-01 8.38E-02 1.32E-01
|
|
4.35E-02 1.88E-01 4.34E-02 6.84E-02
|
|
-2.3561E-01 5.6258E-02 1.4042E-01 2.8424E-01 6.9621E-01 7.6644E-01
|
|
8.6221E-01 9.3393E-01 1.1217E+00 1.1690E+00 1.3220E+00 1.7076E+00
|
|
prteigrs : nnsclo,ikpt= 1 33 max resid (excl. the buffer)= 1.88781E-01
|
|
Non-SCF case, kpt 34 ( 0.25000 1.00000 0.75000), residuals and eigenvalues=
|
|
2.04E-03 2.03E-02 1.52E-01 7.72E-02 6.13E-02 1.27E-01 6.91E-02 1.13E-01
|
|
3.02E-02 1.40E-01 2.97E-02 4.90E-02
|
|
-2.3751E-01 7.4898E-02 1.1251E-01 2.8371E-01 6.9333E-01 7.7005E-01
|
|
8.6444E-01 9.2505E-01 1.1167E+00 1.1609E+00 1.3162E+00 1.6680E+00
|
|
prteigrs : nnsclo,ikpt= 1 34 max resid (excl. the buffer)= 1.51573E-01
|
|
Non-SCF case, kpt 35 ( 0.27500 0.97500 0.75000), residuals and eigenvalues=
|
|
2.47E-03 1.49E-02 1.41E-01 7.22E-02 6.12E-02 1.23E-01 6.55E-02 1.11E-01
|
|
2.50E-02 1.11E-01 2.60E-02 4.12E-02
|
|
-2.1984E-01 4.4588E-02 1.1410E-01 2.7178E-01 6.8646E-01 7.8005E-01
|
|
8.7668E-01 9.3464E-01 1.0987E+00 1.1803E+00 1.3194E+00 1.6246E+00
|
|
prteigrs : nnsclo,ikpt= 1 35 max resid (excl. the buffer)= 1.40659E-01
|
|
Non-SCF case, kpt 36 ( 0.30000 0.95000 0.75000), residuals and eigenvalues=
|
|
3.64E-03 1.03E-02 1.31E-01 6.94E-02 6.27E-02 1.18E-01 6.20E-02 1.07E-01
|
|
1.51E-02 4.18E-02 8.81E-02 2.57E-02
|
|
-1.9945E-01 7.1721E-03 1.2727E-01 2.5705E-01 6.8592E-01 7.7931E-01
|
|
8.8154E-01 9.4714E-01 1.0835E+00 1.2130E+00 1.3249E+00 1.5819E+00
|
|
prteigrs : nnsclo,ikpt= 1 36 max resid (excl. the buffer)= 1.30989E-01
|
|
Non-SCF case, kpt 37 ( 0.32500 0.92500 0.75000), residuals and eigenvalues=
|
|
4.43E-03 9.25E-03 1.12E-01 7.66E-02 6.44E-02 1.02E-01 6.04E-02 1.01E-01
|
|
1.36E-02 4.04E-02 7.11E-02 3.33E-02
|
|
-1.7695E-01 -2.8120E-02 1.4219E-01 2.4114E-01 6.9183E-01 7.7009E-01
|
|
8.8614E-01 9.5693E-01 1.0737E+00 1.2507E+00 1.3355E+00 1.5429E+00
|
|
prteigrs : nnsclo,ikpt= 1 37 max resid (excl. the buffer)= 1.11625E-01
|
|
Non-SCF case, kpt 38 ( 0.35000 0.90000 0.75000), residuals and eigenvalues=
|
|
6.45E-03 4.86E-03 1.05E-01 7.87E-02 6.99E-02 9.77E-02 5.84E-02 9.91E-02
|
|
1.41E-02 3.84E-02 6.16E-02 3.76E-02
|
|
-1.5553E-01 -5.8053E-02 1.5548E-01 2.2639E-01 6.9592E-01 7.5864E-01
|
|
8.9166E-01 9.5897E-01 1.0692E+00 1.2773E+00 1.3557E+00 1.5030E+00
|
|
prteigrs : nnsclo,ikpt= 1 38 max resid (excl. the buffer)= 1.05385E-01
|
|
Non-SCF case, kpt 39 ( 0.37500 0.87500 0.75000), residuals and eigenvalues=
|
|
9.03E-03 1.37E-03 9.97E-02 8.29E-02 7.56E-02 9.29E-02 5.77E-02 9.78E-02
|
|
1.15E-02 3.79E-02 5.55E-02 4.13E-02
|
|
-1.4455E-01 -7.1921E-02 1.6165E-01 2.1953E-01 6.9869E-01 7.5300E-01
|
|
8.9435E-01 9.5846E-01 1.0678E+00 1.2853E+00 1.3710E+00 1.4827E+00
|
|
prteigrs : nnsclo,ikpt= 1 39 max resid (excl. the buffer)= 9.96895E-02
|
|
Non-SCF case, kpt 40 ( 0.38889 0.88889 0.72222), residuals and eigenvalues=
|
|
1.18E-02 2.48E-03 1.27E-01 1.01E-01 8.57E-02 1.25E-01 7.22E-02 1.24E-01
|
|
1.80E-02 4.78E-02 7.76E-02 4.35E-02
|
|
-1.3862E-01 -5.8254E-02 1.4041E-01 2.0533E-01 6.8778E-01 7.7714E-01
|
|
9.1031E-01 9.4108E-01 1.0676E+00 1.2802E+00 1.3824E+00 1.5216E+00
|
|
prteigrs : nnsclo,ikpt= 1 40 max resid (excl. the buffer)= 1.26897E-01
|
|
Non-SCF case, kpt 41 ( 0.40278 0.90278 0.69444), residuals and eigenvalues=
|
|
7.89E-03 9.58E-03 1.69E-01 1.11E-01 9.11E-02 1.68E-01 8.43E-02 1.49E-01
|
|
3.11E-02 5.95E-02 1.18E-01 3.97E-02
|
|
-1.3640E-01 -3.7403E-02 1.1779E-01 1.9386E-01 6.6542E-01 8.1383E-01
|
|
8.8231E-01 9.4622E-01 1.0885E+00 1.2751E+00 1.3972E+00 1.5661E+00
|
|
prteigrs : nnsclo,ikpt= 1 41 max resid (excl. the buffer)= 1.69077E-01
|
|
Non-SCF case, kpt 42 ( 0.41667 0.91667 0.66667), residuals and eigenvalues=
|
|
8.74E-03 1.34E-02 2.08E-01 1.37E-01 1.07E-01 2.16E-01 1.02E-01 1.83E-01
|
|
4.36E-02 7.38E-02 1.54E-01 4.69E-02
|
|
-1.3427E-01 -1.4560E-02 9.7255E-02 1.8436E-01 6.4197E-01 8.1052E-01
|
|
8.7821E-01 9.6396E-01 1.1174E+00 1.2705E+00 1.4173E+00 1.6208E+00
|
|
prteigrs : nnsclo,ikpt= 1 42 max resid (excl. the buffer)= 2.15972E-01
|
|
Non-SCF case, kpt 43 ( 0.43056 0.93056 0.63889), residuals and eigenvalues=
|
|
6.20E-03 2.43E-02 2.60E-01 1.50E-01 1.11E-01 2.64E-01 1.18E-01 2.12E-01
|
|
5.94E-02 9.28E-02 2.08E-01 5.28E-02
|
|
-1.3076E-01 1.5552E-03 8.6029E-02 1.7829E-01 6.2185E-01 7.5848E-01
|
|
9.1834E-01 9.8221E-01 1.1494E+00 1.2672E+00 1.4429E+00 1.6717E+00
|
|
prteigrs : nnsclo,ikpt= 1 43 max resid (excl. the buffer)= 2.64445E-01
|
|
Non-SCF case, kpt 44 ( 0.44444 0.94444 0.61111), residuals and eigenvalues=
|
|
6.46E-03 3.03E-02 3.07E-01 1.84E-01 1.30E-01 3.24E-01 1.38E-01 2.53E-01
|
|
7.79E-02 1.12E-01 2.53E-01 6.67E-02
|
|
-1.2506E-01 1.0862E-03 9.3879E-02 1.7311E-01 6.0413E-01 7.0721E-01
|
|
9.5927E-01 9.9880E-01 1.1826E+00 1.2647E+00 1.4766E+00 1.7291E+00
|
|
prteigrs : nnsclo,ikpt= 1 44 max resid (excl. the buffer)= 3.24464E-01
|
|
Non-SCF case, kpt 45 ( 0.45833 0.95833 0.58333), residuals and eigenvalues=
|
|
6.97E-03 4.23E-02 3.66E-01 1.99E-01 1.30E-01 3.68E-01 1.50E-01 2.79E-01
|
|
1.00E-01 3.34E-01 8.75E-02 1.24E-01
|
|
-1.1668E-01 -1.4719E-02 1.1584E-01 1.7049E-01 5.9309E-01 6.5507E-01
|
|
9.9179E-01 1.0157E+00 1.2255E+00 1.2667E+00 1.5157E+00 1.7669E+00
|
|
prteigrs : nnsclo,ikpt= 1 45 max resid (excl. the buffer)= 3.68444E-01
|
|
Non-SCF case, kpt 46 ( 0.47222 0.97222 0.55556), residuals and eigenvalues=
|
|
7.50E-03 4.99E-02 4.17E-01 2.38E-01 1.48E-01 4.33E-01 1.66E-01 3.24E-01
|
|
1.21E-01 3.85E-01 1.11E-01 1.40E-01
|
|
-1.0577E-01 -3.2741E-02 1.4077E-01 1.6901E-01 5.8629E-01 6.1570E-01
|
|
1.0173E+00 1.0287E+00 1.2646E+00 1.2672E+00 1.5625E+00 1.8085E+00
|
|
prteigrs : nnsclo,ikpt= 1 46 max resid (excl. the buffer)= 4.33346E-01
|
|
Non-SCF case, kpt 47 ( 0.48611 0.98611 0.52778), residuals and eigenvalues=
|
|
1.03E-02 1.13E-01 5.51E-02 4.50E-01 4.42E-01 2.77E-01 9.01E-02 3.82E-01
|
|
8.91E-02 4.45E-01 9.95E-02 5.14E-02
|
|
-7.5745E-02 -5.6931E-02 1.5852E-01 1.7391E-01 5.8377E-01 6.2297E-01
|
|
1.0301E+00 1.0320E+00 1.2630E+00 1.2918E+00 1.5946E+00 1.7834E+00
|
|
prteigrs : nnsclo,ikpt= 1 47 max resid (excl. the buffer)= 4.50384E-01
|
|
Non-SCF case, kpt 48 ( 0.50000 1.00000 0.50000), residuals and eigenvalues=
|
|
9.25E-03 1.21E-01 5.88E-02 4.32E-01 4.04E-01 2.93E-01 9.72E-02 3.95E-01
|
|
7.89E-02 4.75E-01 1.15E-01 4.05E-02
|
|
-7.4935E-02 -6.0115E-02 1.6812E-01 1.6945E-01 5.8091E-01 6.1433E-01
|
|
1.0337E+00 1.0356E+00 1.2743E+00 1.2991E+00 1.6002E+00 1.7981E+00
|
|
prteigrs : nnsclo,ikpt= 1 48 max resid (excl. the buffer)= 4.74771E-01
|
|
Non-SCF case, kpt 49 ( 0.47500 1.00000 0.52500), residuals and eigenvalues=
|
|
8.40E-03 1.02E-01 4.99E-02 4.10E-01 4.05E-01 2.65E-01 8.21E-02 3.47E-01
|
|
8.26E-02 4.17E-01 8.95E-02 4.62E-02
|
|
-7.4389E-02 -6.2057E-02 1.5389E-01 1.7170E-01 5.8812E-01 6.1693E-01
|
|
1.0293E+00 1.0315E+00 1.2613E+00 1.2857E+00 1.5893E+00 1.7553E+00
|
|
prteigrs : nnsclo,ikpt= 1 49 max resid (excl. the buffer)= 4.16771E-01
|
|
Non-SCF case, kpt 50 ( 0.45000 1.00000 0.55000), residuals and eigenvalues=
|
|
8.08E-03 9.66E-02 5.03E-02 3.70E-01 3.66E-01 2.41E-01 7.27E-02 3.09E-01
|
|
7.26E-02 3.76E-01 8.10E-02 4.50E-02
|
|
-7.1059E-02 -6.0931E-02 1.2540E-01 1.7517E-01 5.9943E-01 6.3887E-01
|
|
1.0146E+00 1.0233E+00 1.2315E+00 1.2885E+00 1.5503E+00 1.7344E+00
|
|
prteigrs : nnsclo,ikpt= 1 50 max resid (excl. the buffer)= 3.75634E-01
|
|
Non-SCF case, kpt 51 ( 0.42500 1.00000 0.57500), residuals and eigenvalues=
|
|
8.83E-03 8.67E-02 4.88E-02 3.45E-01 3.52E-01 2.14E-01 4.41E-02 2.68E-01
|
|
9.77E-02 3.25E-01 6.77E-02 5.56E-02
|
|
-6.6797E-02 -5.7932E-02 9.2058E-02 1.8466E-01 6.1130E-01 6.8211E-01
|
|
9.9390E-01 1.0140E+00 1.1874E+00 1.2939E+00 1.4946E+00 1.7229E+00
|
|
prteigrs : nnsclo,ikpt= 1 51 max resid (excl. the buffer)= 3.51720E-01
|
|
Non-SCF case, kpt 52 ( 0.40000 1.00000 0.60000), residuals and eigenvalues=
|
|
9.74E-03 8.90E-02 5.41E-02 3.07E-01 3.14E-01 1.92E-01 3.91E-02 2.37E-01
|
|
8.62E-02 2.88E-01 6.46E-02 5.76E-02
|
|
-6.5476E-02 -4.9283E-02 5.9803E-02 1.9358E-01 6.2335E-01 7.3726E-01
|
|
9.6720E-01 1.0017E+00 1.1410E+00 1.3040E+00 1.4330E+00 1.7145E+00
|
|
prteigrs : nnsclo,ikpt= 1 52 max resid (excl. the buffer)= 3.14227E-01
|
|
Non-SCF case, kpt 53 ( 0.37500 1.00000 0.62500), residuals and eigenvalues=
|
|
1.41E-02 8.97E-02 5.68E-02 2.81E-01 2.93E-01 1.72E-01 1.15E-02 2.07E-01
|
|
1.12E-01 2.49E-01 6.15E-02 6.67E-02
|
|
-7.4955E-02 -3.6767E-02 3.8377E-02 2.0818E-01 6.3933E-01 7.9859E-01
|
|
9.3740E-01 9.8903E-01 1.0931E+00 1.3140E+00 1.3761E+00 1.6995E+00
|
|
prteigrs : nnsclo,ikpt= 1 53 max resid (excl. the buffer)= 2.92964E-01
|
|
Non-SCF case, kpt 54 ( 0.35000 1.00000 0.65000), residuals and eigenvalues=
|
|
1.94E-02 1.03E-02 3.04E-01 1.63E-01 1.29E-01 2.88E-01 1.36E-01 2.70E-01
|
|
2.47E-02 9.87E-02 1.86E-01 4.66E-02
|
|
-9.6432E-02 -1.8902E-02 3.7495E-02 2.0918E-01 6.2384E-01 8.7803E-01
|
|
9.0469E-01 9.7709E-01 1.0526E+00 1.3054E+00 1.3116E+00 1.7574E+00
|
|
prteigrs : nnsclo,ikpt= 1 54 max resid (excl. the buffer)= 3.04085E-01
|
|
Non-SCF case, kpt 55 ( 0.32500 1.00000 0.67500), residuals and eigenvalues=
|
|
1.08E-02 1.77E-02 2.59E-01 1.40E-01 1.10E-01 2.30E-01 1.20E-01 2.27E-01
|
|
2.57E-02 8.93E-02 1.61E-01 4.18E-02
|
|
-1.3030E-01 -2.0768E-04 5.1192E-02 2.2566E-01 6.4650E-01 8.6973E-01
|
|
9.3265E-01 9.6830E-01 1.0143E+00 1.2593E+00 1.3195E+00 1.7297E+00
|
|
prteigrs : nnsclo,ikpt= 1 55 max resid (excl. the buffer)= 2.58768E-01
|
|
Non-SCF case, kpt 56 ( 0.30000 1.00000 0.70000), residuals and eigenvalues=
|
|
7.32E-03 1.72E-02 2.30E-01 1.11E-01 9.61E-02 2.05E-01 1.02E-01 1.87E-01
|
|
1.91E-02 7.33E-02 1.48E-01 3.37E-02
|
|
-1.6768E-01 2.2135E-02 6.7527E-02 2.4389E-01 6.5937E-01 8.3579E-01
|
|
9.3913E-01 9.5283E-01 1.0238E+00 1.2198E+00 1.3225E+00 1.6984E+00
|
|
prteigrs : nnsclo,ikpt= 1 56 max resid (excl. the buffer)= 2.30318E-01
|
|
Non-SCF case, kpt 57 ( 0.27500 1.00000 0.72500), residuals and eigenvalues=
|
|
3.68E-03 1.97E-02 1.89E-01 9.34E-02 7.84E-02 1.63E-01 8.55E-02 1.48E-01
|
|
2.96E-02 1.47E-01 3.15E-02 5.39E-02
|
|
-2.0367E-01 4.6995E-02 8.8178E-02 2.6350E-01 6.7584E-01 8.0210E-01
|
|
9.0602E-01 9.3773E-01 1.0737E+00 1.1867E+00 1.3218E+00 1.6798E+00
|
|
prteigrs : nnsclo,ikpt= 1 57 max resid (excl. the buffer)= 1.88930E-01
|
|
Non-SCF case, kpt 58 ( 0.25000 1.00000 0.75000), residuals and eigenvalues=
|
|
2.04E-03 2.03E-02 1.52E-01 7.72E-02 6.13E-02 1.27E-01 6.91E-02 1.13E-01
|
|
3.02E-02 1.40E-01 2.97E-02 4.90E-02
|
|
-2.3751E-01 7.4898E-02 1.1251E-01 2.8371E-01 6.9333E-01 7.7005E-01
|
|
8.6444E-01 9.2505E-01 1.1167E+00 1.1609E+00 1.3162E+00 1.6680E+00
|
|
prteigrs : nnsclo,ikpt= 1 58 max resid (excl. the buffer)= 1.51573E-01
|
|
Non-SCF case, kpt 59 ( 0.28571 1.00000 0.78571), residuals and eigenvalues=
|
|
1.77E-03 1.23E-02 1.17E-01 5.49E-02 4.82E-02 1.04E-01 5.36E-02 8.93E-02
|
|
2.11E-02 9.86E-02 1.94E-02 3.39E-02
|
|
-2.3606E-01 4.8424E-02 1.3631E-01 2.8404E-01 6.9221E-01 7.6638E-01
|
|
8.4997E-01 9.3500E-01 1.1188E+00 1.1689E+00 1.3133E+00 1.5939E+00
|
|
prteigrs : nnsclo,ikpt= 1 59 max resid (excl. the buffer)= 1.17491E-01
|
|
Non-SCF case, kpt 60 ( 0.32143 1.00000 0.82143), residuals and eigenvalues=
|
|
1.60E-03 8.26E-03 7.83E-02 4.15E-02 3.26E-02 7.19E-02 3.87E-02 6.15E-02
|
|
1.32E-02 6.57E-02 1.40E-02 2.36E-02
|
|
-2.3130E-01 1.2642E-02 1.7246E-01 2.8514E-01 6.9456E-01 7.5646E-01
|
|
8.2514E-01 9.5131E-01 1.1263E+00 1.1915E+00 1.3114E+00 1.5249E+00
|
|
prteigrs : nnsclo,ikpt= 1 60 max resid (excl. the buffer)= 7.82717E-02
|
|
Non-SCF case, kpt 61 ( 0.35714 1.00000 0.85714), residuals and eigenvalues=
|
|
1.43E-03 4.00E-03 5.34E-02 2.50E-02 2.15E-02 5.00E-02 2.56E-02 4.12E-02
|
|
7.02E-03 1.58E-02 4.09E-02 7.65E-03
|
|
-2.2359E-01 -2.2133E-02 2.0849E-01 2.8678E-01 6.9771E-01 7.4331E-01
|
|
7.9939E-01 9.6324E-01 1.1398E+00 1.2254E+00 1.3082E+00 1.4638E+00
|
|
prteigrs : nnsclo,ikpt= 1 61 max resid (excl. the buffer)= 5.34380E-02
|
|
Non-SCF case, kpt 62 ( 0.39286 1.00000 0.89286), residuals and eigenvalues=
|
|
9.00E-04 2.21E-03 2.79E-02 1.62E-02 1.22E-02 2.76E-02 1.44E-02 2.32E-02
|
|
3.52E-03 9.06E-03 2.21E-02 5.17E-03
|
|
-2.1311E-01 -5.3968E-02 2.4120E-01 2.8867E-01 7.0231E-01 7.2981E-01
|
|
7.7592E-01 9.6934E-01 1.1580E+00 1.2660E+00 1.3044E+00 1.4165E+00
|
|
prteigrs : nnsclo,ikpt= 1 62 max resid (excl. the buffer)= 2.79102E-02
|
|
Non-SCF case, kpt 63 ( 0.42857 1.00000 0.92857), residuals and eigenvalues=
|
|
6.54E-04 5.25E-04 1.35E-02 6.37E-03 5.30E-03 1.31E-02 6.42E-03 1.05E-02
|
|
7.38E-04 4.04E-03 1.02E-02 1.82E-03
|
|
-2.0084E-01 -8.1851E-02 2.6797E-01 2.9040E-01 7.0601E-01 7.1851E-01
|
|
7.5745E-01 9.6947E-01 1.1775E+00 1.2995E+00 1.3078E+00 1.3825E+00
|
|
prteigrs : nnsclo,ikpt= 1 63 max resid (excl. the buffer)= 1.35098E-02
|
|
Non-SCF case, kpt 64 ( 0.46429 1.00000 0.96429), residuals and eigenvalues=
|
|
4.41E-04 3.60E-04 2.75E-03 2.47E-03 1.58E-03 3.06E-03 1.79E-03 2.74E-03
|
|
5.03E-04 1.33E-03 2.25E-03 1.01E-03
|
|
-1.8894E-01 -1.0312E-01 2.8578E-01 2.9162E-01 7.0813E-01 7.1107E-01
|
|
7.4622E-01 9.6810E-01 1.1934E+00 1.2947E+00 1.3421E+00 1.3626E+00
|
|
prteigrs : nnsclo,ikpt= 1 64 max resid (excl. the buffer)= 3.05922E-03
|
|
Non-SCF case, kpt 65 ( 0.50000 1.00000 1.00000), residuals and eigenvalues=
|
|
4.46E-15 5.98E-15 1.02E-14 1.12E-14 1.10E-14 1.00E-14 6.12E-15 1.57E-14
|
|
1.27E-14 1.37E-14 2.23E-14 3.85E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
Non-SCF case, kpt 66 ( 0.47500 0.97500 0.95000), residuals and eigenvalues=
|
|
3.60E-04 2.08E-05 4.01E-03 3.33E-03 3.03E-03 3.75E-03 2.34E-03 3.87E-03
|
|
2.72E-04 1.53E-03 2.45E-03 1.79E-03
|
|
-1.8174E-01 -1.1029E-01 2.8426E-01 2.8894E-01 7.0628E-01 7.1372E-01
|
|
7.4854E-01 9.6851E-01 1.1923E+00 1.2935E+00 1.3533E+00 1.3589E+00
|
|
prteigrs : nnsclo,ikpt= 1 66 max resid (excl. the buffer)= 4.00700E-03
|
|
Non-SCF case, kpt 67 ( 0.45000 0.95000 0.90000), residuals and eigenvalues=
|
|
1.44E-03 1.01E-04 1.60E-02 1.33E-02 1.21E-02 1.50E-02 9.35E-03 1.55E-02
|
|
1.27E-03 6.18E-03 9.74E-03 7.17E-03
|
|
-1.7714E-01 -1.0534E-01 2.6297E-01 2.7964E-01 7.0109E-01 7.2362E-01
|
|
7.6957E-01 9.7103E-01 1.1708E+00 1.2955E+00 1.3491E+00 1.3694E+00
|
|
prteigrs : nnsclo,ikpt= 1 67 max resid (excl. the buffer)= 1.60192E-02
|
|
Non-SCF case, kpt 68 ( 0.42500 0.92500 0.85000), residuals and eigenvalues=
|
|
3.25E-03 2.92E-04 3.60E-02 2.99E-02 2.73E-02 3.37E-02 2.10E-02 3.50E-02
|
|
3.35E-03 1.41E-02 2.10E-02 1.55E-02
|
|
-1.6942E-01 -9.7181E-02 2.3275E-01 2.6448E-01 6.9624E-01 7.3277E-01
|
|
8.0596E-01 9.7162E-01 1.1384E+00 1.2956E+00 1.3497E+00 1.3924E+00
|
|
prteigrs : nnsclo,ikpt= 1 68 max resid (excl. the buffer)= 3.60081E-02
|
|
Non-SCF case, kpt 69 ( 0.40000 0.90000 0.80000), residuals and eigenvalues=
|
|
5.78E-03 6.78E-04 6.39E-02 5.32E-02 4.85E-02 5.97E-02 3.72E-02 6.24E-02
|
|
6.69E-03 2.42E-02 3.62E-02 2.69E-02
|
|
-1.5856E-01 -8.5945E-02 1.9791E-01 2.4409E-01 6.9480E-01 7.4223E-01
|
|
8.5058E-01 9.6764E-01 1.1012E+00 1.2922E+00 1.3570E+00 1.4306E+00
|
|
prteigrs : nnsclo,ikpt= 1 69 max resid (excl. the buffer)= 6.39242E-02
|
|
Non-SCF case, kpt 70 ( 0.37500 0.87500 0.75000), residuals and eigenvalues=
|
|
9.03E-03 1.37E-03 9.97E-02 8.29E-02 7.56E-02 9.29E-02 5.77E-02 9.78E-02
|
|
1.15E-02 3.79E-02 5.55E-02 4.13E-02
|
|
-1.4455E-01 -7.1921E-02 1.6165E-01 2.1953E-01 6.9869E-01 7.5300E-01
|
|
8.9435E-01 9.5846E-01 1.0678E+00 1.2853E+00 1.3710E+00 1.4827E+00
|
|
prteigrs : nnsclo,ikpt= 1 70 max resid (excl. the buffer)= 9.96895E-02
|
|
Non-SCF case, kpt 71 ( 0.35000 0.85000 0.70000), residuals and eigenvalues=
|
|
1.30E-02 2.52E-03 1.42E-01 1.18E-01 1.09E-01 1.33E-01 8.23E-02 1.42E-01
|
|
1.80E-02 5.44E-02 7.85E-02 5.87E-02
|
|
-1.2743E-01 -5.5684E-02 1.2637E-01 1.9212E-01 7.0866E-01 7.6520E-01
|
|
9.2082E-01 9.4543E-01 1.0541E+00 1.2749E+00 1.3915E+00 1.5449E+00
|
|
prteigrs : nnsclo,ikpt= 1 71 max resid (excl. the buffer)= 1.42245E-01
|
|
Non-SCF case, kpt 72 ( 0.32500 0.82500 0.65000), residuals and eigenvalues=
|
|
1.69E-02 4.31E-03 1.93E-01 1.60E-01 1.47E-01 1.80E-01 1.05E-01 1.93E-01
|
|
2.60E-02 7.34E-02 1.05E-01 7.90E-02
|
|
-1.0733E-01 -3.8620E-02 9.4770E-02 1.6330E-01 7.2470E-01 7.7832E-01
|
|
9.1390E-01 9.3084E-01 1.0758E+00 1.2607E+00 1.4186E+00 1.6117E+00
|
|
prteigrs : nnsclo,ikpt= 1 72 max resid (excl. the buffer)= 1.93411E-01
|
|
Non-SCF case, kpt 73 ( 0.30000 0.80000 0.60000), residuals and eigenvalues=
|
|
3.67E-02 3.87E-02 1.38E-01 1.29E-01 1.48E-01 1.38E-01 8.28E-02 2.89E-02
|
|
7.72E-02 7.54E-02 8.72E-02 8.83E-02
|
|
-8.2142E-02 -2.4045E-02 7.0006E-02 1.3390E-01 7.5401E-01 8.0140E-01
|
|
8.8898E-01 8.9989E-01 1.1244E+00 1.2445E+00 1.4623E+00 1.5899E+00
|
|
prteigrs : nnsclo,ikpt= 1 73 max resid (excl. the buffer)= 1.47707E-01
|
|
Non-SCF case, kpt 74 ( 0.27500 0.77500 0.55000), residuals and eigenvalues=
|
|
3.31E-02 3.34E-02 1.19E-01 1.45E-01 1.40E-01 1.43E-01 6.88E-02 3.88E-02
|
|
7.84E-02 7.64E-02 7.85E-02 9.10E-02
|
|
-5.9453E-02 -2.3533E-02 6.2973E-02 1.0347E-01 7.7616E-01 8.0665E-01
|
|
8.7049E-01 8.8209E-01 1.1609E+00 1.2214E+00 1.5001E+00 1.5760E+00
|
|
prteigrs : nnsclo,ikpt= 1 74 max resid (excl. the buffer)= 1.44578E-01
|
|
Non-SCF case, kpt 75 ( 0.25000 0.75000 0.50000), residuals and eigenvalues=
|
|
3.18E-02 3.18E-02 1.36E-01 1.36E-01 1.42E-01 1.42E-01 4.99E-02 4.99E-02
|
|
8.29E-02 8.29E-02 7.54E-02 7.54E-02
|
|
-3.8477E-02 -3.8477E-02 7.7856E-02 7.7856E-02 7.9721E-01 7.9721E-01
|
|
8.6929E-01 8.6929E-01 1.1939E+00 1.1939E+00 1.5394E+00 1.5394E+00
|
|
prteigrs : nnsclo,ikpt= 1 75 max resid (excl. the buffer)= 1.42125E-01
|
|
Non-SCF case, kpt 76 ( 0.22500 0.72500 0.45000), residuals and eigenvalues=
|
|
2.88E-02 3.63E-02 1.13E-01 1.61E-01 1.44E-01 1.42E-01 4.64E-02 5.56E-02
|
|
7.69E-02 8.81E-02 6.49E-02 8.46E-02
|
|
-6.0568E-02 -2.2842E-02 6.3582E-02 1.0295E-01 7.7360E-01 8.0657E-01
|
|
8.7046E-01 8.8512E-01 1.1594E+00 1.2229E+00 1.4975E+00 1.5741E+00
|
|
prteigrs : nnsclo,ikpt= 1 76 max resid (excl. the buffer)= 1.61356E-01
|
|
Non-SCF case, kpt 77 ( 0.20000 0.70000 0.40000), residuals and eigenvalues=
|
|
3.00E-02 3.67E-02 9.18E-02 1.91E-01 1.50E-01 1.46E-01 4.17E-02 5.85E-02
|
|
7.77E-02 8.76E-02 5.66E-02 9.13E-02
|
|
-8.3000E-02 -2.3737E-02 7.0298E-02 1.3315E-01 7.5181E-01 7.9987E-01
|
|
8.9034E-01 9.0206E-01 1.1231E+00 1.2457E+00 1.4591E+00 1.5886E+00
|
|
prteigrs : nnsclo,ikpt= 1 77 max resid (excl. the buffer)= 1.90656E-01
|
|
Non-SCF case, kpt 78 ( 0.17500 0.67500 0.35000), residuals and eigenvalues=
|
|
2.78E-02 4.33E-02 7.36E-02 2.22E-01 1.57E-01 1.51E-01 3.76E-02 6.58E-02
|
|
7.40E-02 8.53E-02 4.65E-02 8.88E-02
|
|
-1.0345E-01 -3.7433E-02 9.4613E-02 1.6439E-01 7.2903E-01 7.8514E-01
|
|
9.1433E-01 9.2237E-01 1.0882E+00 1.2647E+00 1.4230E+00 1.5768E+00
|
|
prteigrs : nnsclo,ikpt= 1 78 max resid (excl. the buffer)= 2.21810E-01
|
|
Non-SCF case, kpt 79 ( 0.15000 0.65000 0.30000), residuals and eigenvalues=
|
|
2.59E-02 5.22E-02 5.84E-02 2.55E-01 1.70E-01 1.56E-01 3.38E-02 7.63E-02
|
|
7.11E-02 7.36E-02 3.71E-02 7.90E-02
|
|
-1.2174E-01 -5.4322E-02 1.2668E-01 1.9533E-01 7.1134E-01 7.7060E-01
|
|
9.2228E-01 9.3840E-01 1.0724E+00 1.2788E+00 1.3942E+00 1.5389E+00
|
|
prteigrs : nnsclo,ikpt= 1 79 max resid (excl. the buffer)= 2.54854E-01
|
|
Non-SCF case, kpt 80 ( 0.12500 0.62500 0.25000), residuals and eigenvalues=
|
|
2.27E-02 6.40E-02 4.62E-02 2.89E-01 1.89E-01 1.62E-01 3.11E-02 8.67E-02
|
|
6.89E-02 5.30E-02 3.75E-02 6.01E-02
|
|
-1.3882E-01 -7.0325E-02 1.6206E-01 2.2439E-01 7.0116E-01 7.5774E-01
|
|
8.9700E-01 9.5439E-01 1.0841E+00 1.2887E+00 1.3721E+00 1.4908E+00
|
|
prteigrs : nnsclo,ikpt= 1 80 max resid (excl. the buffer)= 2.89391E-01
|
|
Non-SCF case, kpt 81 ( 0.10000 0.60000 0.20000), residuals and eigenvalues=
|
|
2.31E-02 6.72E-02 3.97E-02 3.29E-01 2.11E-01 1.76E-01 3.03E-02 9.52E-02
|
|
7.76E-02 4.68E-02 3.12E-02 5.95E-02
|
|
-1.5179E-01 -8.4306E-02 1.9879E-01 2.5085E-01 6.9811E-01 7.4699E-01
|
|
8.5498E-01 9.6614E-01 1.1199E+00 1.2947E+00 1.3591E+00 1.4470E+00
|
|
prteigrs : nnsclo,ikpt= 1 81 max resid (excl. the buffer)= 3.28749E-01
|
|
Non-SCF case, kpt 82 ( 0.07500 0.57500 0.15000), residuals and eigenvalues=
|
|
1.64E-02 8.00E-02 3.42E-02 3.66E-01 2.40E-01 1.82E-01 3.59E-02 1.07E-01
|
|
8.12E-02 3.62E-02 5.40E-02 3.24E-02
|
|
-1.6453E-01 -9.5150E-02 2.3431E-01 2.7168E-01 7.0326E-01 7.3872E-01
|
|
8.1495E-01 9.7453E-01 1.1518E+00 1.2980E+00 1.3529E+00 1.4077E+00
|
|
prteigrs : nnsclo,ikpt= 1 82 max resid (excl. the buffer)= 3.65717E-01
|
|
Non-SCF case, kpt 83 ( 0.05000 0.55000 0.10000), residuals and eigenvalues=
|
|
1.17E-02 9.47E-02 3.14E-02 4.01E-01 2.67E-01 1.84E-01 4.95E-02 1.25E-01
|
|
8.85E-02 4.36E-02 6.33E-02 4.02E-02
|
|
-1.7257E-01 -1.0253E-01 2.6558E-01 2.8819E-01 7.1144E-01 7.3321E-01
|
|
7.8228E-01 9.7905E-01 1.1801E+00 1.2984E+00 1.3542E+00 1.3919E+00
|
|
prteigrs : nnsclo,ikpt= 1 83 max resid (excl. the buffer)= 4.00968E-01
|
|
Non-SCF case, kpt 84 ( 0.02500 0.52500 0.05000), residuals and eigenvalues=
|
|
1.09E-02 1.02E-01 3.88E-02 4.45E-01 2.91E-01 2.03E-01 5.33E-02 1.41E-01
|
|
1.04E-01 5.32E-02 7.09E-02 4.28E-02
|
|
-1.7710E-01 -1.0692E-01 2.8898E-01 2.9974E-01 7.1553E-01 7.2814E-01
|
|
7.6231E-01 9.7577E-01 1.2040E+00 1.2982E+00 1.3580E+00 1.3949E+00
|
|
prteigrs : nnsclo,ikpt= 1 84 max resid (excl. the buffer)= 4.45403E-01
|
|
Non-SCF case, kpt 85 ( 0.00000 0.50000 0.00000), residuals and eigenvalues=
|
|
9.16E-03 1.24E-01 1.39E-01 4.53E-01 2.94E-01 2.02E-01 1.94E-01 2.45E-01
|
|
1.20E-01 7.23E-02 1.51E-01 1.03E-01
|
|
-1.7516E-01 -1.0351E-01 2.9697E-01 3.3698E-01 7.1901E-01 7.5111E-01
|
|
7.5969E-01 9.7588E-01 1.2158E+00 1.3033E+00 1.3958E+00 1.4407E+00
|
|
prteigrs : nnsclo,ikpt= 1 85 max resid (excl. the buffer)= 4.53142E-01
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 4.748E-01 exceeds tolwfr= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 35, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 4.748E-01, diffor: 0.000E+00, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 91.591E-03; max= 47.477E-02
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS35_EIG
|
|
Eigenvalues (hartree) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.0000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.4583 0.5000 0.0000 (reduced coord)
|
|
-0.10152 -0.05107 0.15107 0.15869 0.56435 0.58083 1.02281 1.02443
|
|
1.24978 1.26082 1.58177 1.60340
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.4167 0.5000 0.0000 (reduced coord)
|
|
-0.12292 -0.02342 0.13528 0.16354 0.56805 0.60964 1.00812 1.01397
|
|
1.23063 1.26239 1.54878 1.62164
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.3750 0.5000 0.0000 (reduced coord)
|
|
-0.14134 0.00303 0.11569 0.17151 0.57573 0.65144 0.98442 0.99698
|
|
1.20637 1.26451 1.51061 1.63874
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.3333 0.5000 0.0000 (reduced coord)
|
|
-0.15648 0.02007 0.10388 0.18248 0.58681 0.70277 0.95383 0.97319
|
|
1.18261 1.26728 1.47474 1.63502
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.2917 0.5000 0.0000 (reduced coord)
|
|
-0.16828 0.01447 0.11530 0.19609 0.60094 0.76015 0.91713 0.94335
|
|
1.16275 1.27067 1.44477 1.60215
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.17666 -0.00658 0.14386 0.21195 0.61778 0.82040 0.87733 0.90733
|
|
1.15045 1.27491 1.42089 1.54883
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.2083 0.5000 0.0000 (reduced coord)
|
|
-0.18152 -0.03125 0.17807 0.22954 0.63730 0.83671 0.86950 0.88160
|
|
1.14083 1.27979 1.40135 1.48934
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.1667 0.5000 0.0000 (reduced coord)
|
|
-0.18333 -0.05518 0.21287 0.24791 0.65827 0.79819 0.83046 0.93503
|
|
1.14316 1.28617 1.38829 1.43835
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.1250 0.5000 0.0000 (reduced coord)
|
|
-0.18211 -0.07634 0.24573 0.26595 0.68085 0.76352 0.79656 0.97647
|
|
1.15302 1.29287 1.37634 1.40103
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.0833 0.5000 0.0000 (reduced coord)
|
|
-0.17870 -0.09387 0.27321 0.28303 0.70184 0.73828 0.76840 0.99292
|
|
1.17690 1.30062 1.36495 1.38910
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.0417 0.5000 0.0000 (reduced coord)
|
|
-0.17417 -0.10524 0.29064 0.29840 0.71648 0.72519 0.75138 0.99883
|
|
1.19901 1.30496 1.36649 1.39240
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5000 0.0000 (reduced coord)
|
|
-0.17516 -0.10351 0.29697 0.33698 0.71901 0.75111 0.75969 0.97588
|
|
1.21579 1.30330 1.39584 1.44072
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5357 0.0357 (reduced coord)
|
|
-0.17887 -0.10078 0.29331 0.30255 0.71417 0.72934 0.74941 0.99107
|
|
1.19972 1.30645 1.35392 1.39965
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5714 0.0714 (reduced coord)
|
|
-0.19270 -0.07983 0.27369 0.29784 0.71379 0.72704 0.76255 0.98980
|
|
1.18187 1.30809 1.31534 1.41738
|
|
kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.0000 0.6071 0.1071 (reduced coord)
|
|
-0.20651 -0.05243 0.24500 0.29416 0.70631 0.73636 0.78177 0.98591
|
|
1.16129 1.27085 1.31339 1.45309
|
|
kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.0000 0.6429 0.1429 (reduced coord)
|
|
-0.21815 -0.02093 0.21072 0.29097 0.69911 0.74867 0.80493 0.97664
|
|
1.14282 1.23257 1.31681 1.50389
|
|
kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.0000 0.6786 0.1786 (reduced coord)
|
|
-0.22689 0.01356 0.17329 0.28852 0.69389 0.76035 0.82994 0.96043
|
|
1.12950 1.20198 1.31949 1.56463
|
|
kpt# 19, nband= 12, wtk= 1.00000, kpt= 0.0000 0.7143 0.2143 (reduced coord)
|
|
-0.23235 0.04957 0.13517 0.28702 0.69083 0.76883 0.85362 0.93944
|
|
1.12195 1.17960 1.32111 1.62352
|
|
kpt# 20, nband= 12, wtk= 1.00000, kpt= 0.0000 0.7500 0.2500 (reduced coord)
|
|
-0.23425 0.07562 0.10836 0.28652 0.68982 0.77201 0.86613 0.92671
|
|
1.11956 1.17022 1.32161 1.65105
|
|
kpt# 21, nband= 12, wtk= 1.00000, kpt= 0.0000 0.7857 0.2857 (reduced coord)
|
|
-0.23295 0.04982 0.13645 0.28629 0.69418 0.77068 0.85425 0.94168
|
|
1.11974 1.18010 1.31841 1.63043
|
|
kpt# 22, nband= 12, wtk= 1.00000, kpt= 0.0000 0.8214 0.3214 (reduced coord)
|
|
-0.22790 0.01342 0.17506 0.28800 0.69630 0.76420 0.82966 0.96283
|
|
1.12774 1.20121 1.31643 1.57622
|
|
kpt# 23, nband= 12, wtk= 1.00000, kpt= 0.0000 0.8571 0.3571 (reduced coord)
|
|
-0.22027 -0.02141 0.21256 0.28978 0.70304 0.75375 0.80393 0.97722
|
|
1.14265 1.22793 1.31341 1.50728
|
|
kpt# 24, nband= 12, wtk= 1.00000, kpt= 0.0000 0.8929 0.3929 (reduced coord)
|
|
-0.21258 -0.05153 0.24475 0.29598 0.71498 0.73204 0.78176 0.97053
|
|
1.16468 1.26873 1.30980 1.42707
|
|
kpt# 25, nband= 12, wtk= 1.00000, kpt= 0.0000 0.9286 0.4286 (reduced coord)
|
|
-0.20028 -0.07955 0.27050 0.29862 0.71924 0.72265 0.76296 0.97397
|
|
1.18312 1.30158 1.31215 1.39286
|
|
kpt# 26, nband= 12, wtk= 1.00000, kpt= 0.0000 0.9643 0.4643 (reduced coord)
|
|
-0.18786 -0.10094 0.28681 0.29895 0.71727 0.72081 0.75025 0.97292
|
|
1.19778 1.29576 1.34682 1.37226
|
|
kpt# 27, nband= 12, wtk= 1.00000, kpt= 0.0000 1.0000 0.5000 (reduced coord)
|
|
-0.18158 -0.11029 0.29251 0.29939 0.71659 0.72057 0.74627 0.97413
|
|
1.20287 1.29323 1.36092 1.36733
|
|
kpt# 28, nband= 12, wtk= 1.00000, kpt= 0.0357 1.0000 0.5357 (reduced coord)
|
|
-0.18659 -0.10208 0.28791 0.29726 0.71573 0.72639 0.74942 0.97616
|
|
1.19548 1.29615 1.34957 1.37430
|
|
kpt# 29, nband= 12, wtk= 1.00000, kpt= 0.0714 1.0000 0.5714 (reduced coord)
|
|
-0.19732 -0.08095 0.27103 0.29462 0.71537 0.73762 0.76006 0.97662
|
|
1.17963 1.30160 1.31665 1.39454
|
|
kpt# 30, nband= 12, wtk= 1.00000, kpt= 0.1071 1.0000 0.6071 (reduced coord)
|
|
-0.20930 -0.05304 0.24464 0.29437 0.71865 0.74899 0.77762 0.97564
|
|
1.15964 1.27273 1.31047 1.42918
|
|
kpt# 31, nband= 12, wtk= 1.00000, kpt= 0.1429 1.0000 0.6429 (reduced coord)
|
|
-0.21978 -0.02107 0.21196 0.29645 0.72825 0.75708 0.80134 0.96662
|
|
1.14442 1.23104 1.31543 1.47905
|
|
kpt# 32, nband= 12, wtk= 1.00000, kpt= 0.1786 1.0000 0.6786 (reduced coord)
|
|
-0.23058 0.01577 0.18131 0.31123 0.71487 0.78639 0.83347 0.95990
|
|
1.12813 1.19876 1.34529 1.53171
|
|
kpt# 33, nband= 12, wtk= 1.00000, kpt= 0.2143 1.0000 0.7143 (reduced coord)
|
|
-0.23561 0.05626 0.14042 0.28424 0.69621 0.76644 0.86221 0.93393
|
|
1.12169 1.16901 1.32198 1.70755
|
|
kpt# 34, nband= 12, wtk= 1.00000, kpt= 0.2500 1.0000 0.7500 (reduced coord)
|
|
-0.23751 0.07490 0.11251 0.28371 0.69333 0.77005 0.86444 0.92505
|
|
1.11671 1.16093 1.31620 1.66802
|
|
kpt# 35, nband= 12, wtk= 1.00000, kpt= 0.2750 0.9750 0.7500 (reduced coord)
|
|
-0.21984 0.04459 0.11410 0.27178 0.68646 0.78005 0.87668 0.93464
|
|
1.09866 1.18026 1.31938 1.62458
|
|
kpt# 36, nband= 12, wtk= 1.00000, kpt= 0.3000 0.9500 0.7500 (reduced coord)
|
|
-0.19945 0.00717 0.12727 0.25705 0.68592 0.77931 0.88154 0.94714
|
|
1.08347 1.21296 1.32494 1.58193
|
|
kpt# 37, nband= 12, wtk= 1.00000, kpt= 0.3250 0.9250 0.7500 (reduced coord)
|
|
-0.17695 -0.02812 0.14219 0.24114 0.69183 0.77009 0.88614 0.95693
|
|
1.07368 1.25071 1.33550 1.54286
|
|
kpt# 38, nband= 12, wtk= 1.00000, kpt= 0.3500 0.9000 0.7500 (reduced coord)
|
|
-0.15553 -0.05805 0.15548 0.22639 0.69592 0.75864 0.89166 0.95897
|
|
1.06921 1.27735 1.35574 1.50298
|
|
kpt# 39, nband= 12, wtk= 1.00000, kpt= 0.3750 0.8750 0.7500 (reduced coord)
|
|
-0.14455 -0.07192 0.16165 0.21953 0.69869 0.75300 0.89435 0.95846
|
|
1.06779 1.28528 1.37104 1.48272
|
|
kpt# 40, nband= 12, wtk= 1.00000, kpt= 0.3889 0.8889 0.7222 (reduced coord)
|
|
-0.13862 -0.05825 0.14041 0.20533 0.68778 0.77714 0.91031 0.94108
|
|
1.06757 1.28017 1.38237 1.52156
|
|
kpt# 41, nband= 12, wtk= 1.00000, kpt= 0.4028 0.9028 0.6944 (reduced coord)
|
|
-0.13640 -0.03740 0.11779 0.19386 0.66542 0.81383 0.88231 0.94622
|
|
1.08853 1.27508 1.39720 1.56615
|
|
kpt# 42, nband= 12, wtk= 1.00000, kpt= 0.4167 0.9167 0.6667 (reduced coord)
|
|
-0.13427 -0.01456 0.09725 0.18436 0.64197 0.81052 0.87821 0.96396
|
|
1.11736 1.27052 1.41731 1.62081
|
|
kpt# 43, nband= 12, wtk= 1.00000, kpt= 0.4306 0.9306 0.6389 (reduced coord)
|
|
-0.13076 0.00156 0.08603 0.17829 0.62185 0.75848 0.91834 0.98221
|
|
1.14937 1.26721 1.44290 1.67169
|
|
kpt# 44, nband= 12, wtk= 1.00000, kpt= 0.4444 0.9444 0.6111 (reduced coord)
|
|
-0.12506 0.00109 0.09388 0.17311 0.60413 0.70721 0.95927 0.99880
|
|
1.18261 1.26468 1.47658 1.72910
|
|
kpt# 45, nband= 12, wtk= 1.00000, kpt= 0.4583 0.9583 0.5833 (reduced coord)
|
|
-0.11668 -0.01472 0.11584 0.17049 0.59309 0.65507 0.99179 1.01568
|
|
1.22554 1.26665 1.51567 1.76686
|
|
kpt# 46, nband= 12, wtk= 1.00000, kpt= 0.4722 0.9722 0.5556 (reduced coord)
|
|
-0.10577 -0.03274 0.14077 0.16901 0.58629 0.61570 1.01734 1.02871
|
|
1.26460 1.26717 1.56246 1.80853
|
|
kpt# 47, nband= 12, wtk= 1.00000, kpt= 0.4861 0.9861 0.5278 (reduced coord)
|
|
-0.07574 -0.05693 0.15852 0.17391 0.58377 0.62297 1.03012 1.03199
|
|
1.26303 1.29178 1.59457 1.78337
|
|
kpt# 48, nband= 12, wtk= 1.00000, kpt= 0.5000 1.0000 0.5000 (reduced coord)
|
|
-0.07493 -0.06012 0.16812 0.16945 0.58091 0.61433 1.03367 1.03559
|
|
1.27434 1.29907 1.60016 1.79813
|
|
kpt# 49, nband= 12, wtk= 1.00000, kpt= 0.4750 1.0000 0.5250 (reduced coord)
|
|
-0.07439 -0.06206 0.15389 0.17170 0.58812 0.61693 1.02928 1.03147
|
|
1.26130 1.28571 1.58934 1.75531
|
|
kpt# 50, nband= 12, wtk= 1.00000, kpt= 0.4500 1.0000 0.5500 (reduced coord)
|
|
-0.07106 -0.06093 0.12540 0.17517 0.59943 0.63887 1.01456 1.02333
|
|
1.23147 1.28854 1.55034 1.73438
|
|
kpt# 51, nband= 12, wtk= 1.00000, kpt= 0.4250 1.0000 0.5750 (reduced coord)
|
|
-0.06680 -0.05793 0.09206 0.18466 0.61130 0.68211 0.99390 1.01398
|
|
1.18742 1.29393 1.49463 1.72286
|
|
kpt# 52, nband= 12, wtk= 1.00000, kpt= 0.4000 1.0000 0.6000 (reduced coord)
|
|
-0.06548 -0.04928 0.05980 0.19358 0.62335 0.73726 0.96720 1.00174
|
|
1.14103 1.30404 1.43295 1.71453
|
|
kpt# 53, nband= 12, wtk= 1.00000, kpt= 0.3750 1.0000 0.6250 (reduced coord)
|
|
-0.07495 -0.03677 0.03838 0.20818 0.63933 0.79859 0.93740 0.98903
|
|
1.09308 1.31397 1.37610 1.69946
|
|
kpt# 54, nband= 12, wtk= 1.00000, kpt= 0.3500 1.0000 0.6500 (reduced coord)
|
|
-0.09643 -0.01890 0.03749 0.20918 0.62384 0.87803 0.90469 0.97709
|
|
1.05260 1.30536 1.31161 1.75742
|
|
kpt# 55, nband= 12, wtk= 1.00000, kpt= 0.3250 1.0000 0.6750 (reduced coord)
|
|
-0.13030 -0.00021 0.05119 0.22566 0.64650 0.86973 0.93265 0.96830
|
|
1.01427 1.25931 1.31954 1.72971
|
|
kpt# 56, nband= 12, wtk= 1.00000, kpt= 0.3000 1.0000 0.7000 (reduced coord)
|
|
-0.16768 0.02214 0.06753 0.24389 0.65937 0.83579 0.93913 0.95283
|
|
1.02382 1.21978 1.32251 1.69843
|
|
kpt# 57, nband= 12, wtk= 1.00000, kpt= 0.2750 1.0000 0.7250 (reduced coord)
|
|
-0.20367 0.04700 0.08818 0.26350 0.67584 0.80210 0.90602 0.93773
|
|
1.07368 1.18672 1.32178 1.67980
|
|
kpt# 58, nband= 12, wtk= 1.00000, kpt= 0.2500 1.0000 0.7500 (reduced coord)
|
|
-0.23751 0.07490 0.11251 0.28371 0.69333 0.77005 0.86444 0.92505
|
|
1.11671 1.16093 1.31620 1.66802
|
|
kpt# 59, nband= 12, wtk= 1.00000, kpt= 0.2857 1.0000 0.7857 (reduced coord)
|
|
-0.23606 0.04842 0.13631 0.28404 0.69221 0.76638 0.84997 0.93500
|
|
1.11881 1.16890 1.31333 1.59392
|
|
kpt# 60, nband= 12, wtk= 1.00000, kpt= 0.3214 1.0000 0.8214 (reduced coord)
|
|
-0.23130 0.01264 0.17246 0.28514 0.69456 0.75646 0.82514 0.95131
|
|
1.12633 1.19152 1.31138 1.52486
|
|
kpt# 61, nband= 12, wtk= 1.00000, kpt= 0.3571 1.0000 0.8571 (reduced coord)
|
|
-0.22359 -0.02213 0.20849 0.28678 0.69771 0.74331 0.79939 0.96324
|
|
1.13978 1.22538 1.30821 1.46381
|
|
kpt# 62, nband= 12, wtk= 1.00000, kpt= 0.3929 1.0000 0.8929 (reduced coord)
|
|
-0.21311 -0.05397 0.24120 0.28867 0.70231 0.72981 0.77592 0.96934
|
|
1.15797 1.26603 1.30439 1.41649
|
|
kpt# 63, nband= 12, wtk= 1.00000, kpt= 0.4286 1.0000 0.9286 (reduced coord)
|
|
-0.20084 -0.08185 0.26797 0.29040 0.70601 0.71851 0.75745 0.96947
|
|
1.17753 1.29954 1.30785 1.38250
|
|
kpt# 64, nband= 12, wtk= 1.00000, kpt= 0.4643 1.0000 0.9643 (reduced coord)
|
|
-0.18894 -0.10312 0.28578 0.29162 0.70813 0.71107 0.74622 0.96810
|
|
1.19337 1.29473 1.34212 1.36264
|
|
kpt# 65, nband= 12, wtk= 1.00000, kpt= 0.5000 1.0000 1.0000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
kpt# 66, nband= 12, wtk= 1.00000, kpt= 0.4750 0.9750 0.9500 (reduced coord)
|
|
-0.18174 -0.11029 0.28426 0.28894 0.70628 0.71372 0.74854 0.96851
|
|
1.19229 1.29353 1.35331 1.35893
|
|
kpt# 67, nband= 12, wtk= 1.00000, kpt= 0.4500 0.9500 0.9000 (reduced coord)
|
|
-0.17714 -0.10534 0.26297 0.27964 0.70109 0.72362 0.76957 0.97103
|
|
1.17080 1.29546 1.34911 1.36942
|
|
kpt# 68, nband= 12, wtk= 1.00000, kpt= 0.4250 0.9250 0.8500 (reduced coord)
|
|
-0.16942 -0.09718 0.23275 0.26448 0.69624 0.73277 0.80596 0.97162
|
|
1.13838 1.29558 1.34967 1.39244
|
|
kpt# 69, nband= 12, wtk= 1.00000, kpt= 0.4000 0.9000 0.8000 (reduced coord)
|
|
-0.15856 -0.08595 0.19791 0.24409 0.69480 0.74223 0.85058 0.96764
|
|
1.10120 1.29222 1.35702 1.43063
|
|
kpt# 70, nband= 12, wtk= 1.00000, kpt= 0.3750 0.8750 0.7500 (reduced coord)
|
|
-0.14455 -0.07192 0.16165 0.21953 0.69869 0.75300 0.89435 0.95846
|
|
1.06779 1.28528 1.37104 1.48272
|
|
kpt# 71, nband= 12, wtk= 1.00000, kpt= 0.3500 0.8500 0.7000 (reduced coord)
|
|
-0.12743 -0.05568 0.12637 0.19212 0.70866 0.76520 0.92082 0.94543
|
|
1.05414 1.27490 1.39151 1.54485
|
|
kpt# 72, nband= 12, wtk= 1.00000, kpt= 0.3250 0.8250 0.6500 (reduced coord)
|
|
-0.10733 -0.03862 0.09477 0.16330 0.72470 0.77832 0.91390 0.93084
|
|
1.07579 1.26075 1.41864 1.61166
|
|
kpt# 73, nband= 12, wtk= 1.00000, kpt= 0.3000 0.8000 0.6000 (reduced coord)
|
|
-0.08214 -0.02405 0.07001 0.13390 0.75401 0.80140 0.88898 0.89989
|
|
1.12438 1.24454 1.46229 1.58989
|
|
kpt# 74, nband= 12, wtk= 1.00000, kpt= 0.2750 0.7750 0.5500 (reduced coord)
|
|
-0.05945 -0.02353 0.06297 0.10347 0.77616 0.80665 0.87049 0.88209
|
|
1.16094 1.22145 1.50012 1.57603
|
|
kpt# 75, nband= 12, wtk= 1.00000, kpt= 0.2500 0.7500 0.5000 (reduced coord)
|
|
-0.03848 -0.03848 0.07786 0.07786 0.79721 0.79721 0.86929 0.86929
|
|
1.19386 1.19386 1.53944 1.53944
|
|
kpt# 76, nband= 12, wtk= 1.00000, kpt= 0.2250 0.7250 0.4500 (reduced coord)
|
|
-0.06057 -0.02284 0.06358 0.10295 0.77360 0.80657 0.87046 0.88512
|
|
1.15939 1.22294 1.49754 1.57412
|
|
kpt# 77, nband= 12, wtk= 1.00000, kpt= 0.2000 0.7000 0.4000 (reduced coord)
|
|
-0.08300 -0.02374 0.07030 0.13315 0.75181 0.79987 0.89034 0.90206
|
|
1.12312 1.24574 1.45905 1.58860
|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.1750 0.6750 0.3500 (reduced coord)
|
|
-0.10345 -0.03743 0.09461 0.16439 0.72903 0.78514 0.91433 0.92237
|
|
1.08824 1.26466 1.42295 1.57677
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.1500 0.6500 0.3000 (reduced coord)
|
|
-0.12174 -0.05432 0.12668 0.19533 0.71134 0.77060 0.92228 0.93840
|
|
1.07243 1.27884 1.39418 1.53885
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.1250 0.6250 0.2500 (reduced coord)
|
|
-0.13882 -0.07032 0.16206 0.22439 0.70116 0.75774 0.89700 0.95439
|
|
1.08406 1.28873 1.37214 1.49082
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.1000 0.6000 0.2000 (reduced coord)
|
|
-0.15179 -0.08431 0.19879 0.25085 0.69811 0.74699 0.85498 0.96614
|
|
1.11990 1.29474 1.35907 1.44699
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.0750 0.5750 0.1500 (reduced coord)
|
|
-0.16453 -0.09515 0.23431 0.27168 0.70326 0.73872 0.81495 0.97453
|
|
1.15182 1.29804 1.35288 1.40774
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.0500 0.5500 0.1000 (reduced coord)
|
|
-0.17257 -0.10253 0.26558 0.28819 0.71144 0.73321 0.78228 0.97905
|
|
1.18006 1.29842 1.35419 1.39192
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.0250 0.5250 0.0500 (reduced coord)
|
|
-0.17710 -0.10692 0.28898 0.29974 0.71553 0.72814 0.76231 0.97577
|
|
1.20403 1.29822 1.35798 1.39488
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5000 0.0000 (reduced coord)
|
|
-0.17516 -0.10351 0.29697 0.33698 0.71901 0.75111 0.75969 0.97588
|
|
1.21579 1.30330 1.39584 1.44072
|
|
Eigenvalues ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.0000 (reduced coord)
|
|
-2.10641 -2.10641 4.27386 4.27386 15.42526 15.42526 27.96965 27.96965
|
|
34.25295 34.25295 43.42299 43.42299
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.4583 0.5000 0.0000 (reduced coord)
|
|
-2.76249 -1.38958 4.11075 4.31810 15.35677 15.80509 27.83200 27.87617
|
|
34.00818 34.30863 43.04212 43.63061
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.4167 0.5000 0.0000 (reduced coord)
|
|
-3.34494 -0.63717 3.68128 4.45003 15.45742 16.58920 27.43237 27.59163
|
|
33.48712 34.35125 42.14437 44.12699
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.3750 0.5000 0.0000 (reduced coord)
|
|
-3.84615 0.08257 3.14819 4.66710 15.66650 17.72665 26.78730 27.12928
|
|
32.82686 34.40895 41.10592 44.59241
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.3333 0.5000 0.0000 (reduced coord)
|
|
-4.25796 0.54611 2.82663 4.96552 15.96804 19.12330 25.95495 26.48196
|
|
32.18047 34.48451 40.12977 44.49117
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.2917 0.5000 0.0000 (reduced coord)
|
|
-4.57905 0.39374 3.13737 5.33581 16.35247 20.68466 24.95648 25.66972
|
|
31.64006 34.57657 39.31419 43.59677
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.0000 (reduced coord)
|
|
-4.80724 -0.17893 3.91467 5.76756 16.81060 22.32425 23.87327 24.68978
|
|
31.30528 34.69215 38.66426 42.14583
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.2083 0.5000 0.0000 (reduced coord)
|
|
-4.93946 -0.85025 4.84546 6.24620 17.34172 22.76791 23.66032 23.98952
|
|
31.04348 34.82483 38.13273 40.52703
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.1667 0.5000 0.0000 (reduced coord)
|
|
-4.98875 -1.50161 5.79252 6.74596 17.91249 21.71979 22.59791 25.44355
|
|
31.10701 34.99857 37.77720 39.13936
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.1250 0.5000 0.0000 (reduced coord)
|
|
-4.95555 -2.07744 6.68667 7.23699 18.52675 20.77641 21.67551 26.57122
|
|
31.37526 35.18091 37.45201 38.12403
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.0833 0.5000 0.0000 (reduced coord)
|
|
-4.86281 -2.55423 7.43449 7.70160 19.09804 20.08972 20.90912 27.01863
|
|
32.02500 35.39175 37.14226 37.79925
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.0417 0.5000 0.0000 (reduced coord)
|
|
-4.73950 -2.86377 7.90870 8.11977 19.49638 19.73336 20.44609 27.17965
|
|
32.62676 35.50985 37.18397 37.88904
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5000 0.0000 (reduced coord)
|
|
-4.76637 -2.81663 8.08093 9.16974 19.56538 20.43886 20.67234 26.55496
|
|
33.08332 35.46463 37.98277 39.20405
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5357 0.0357 (reduced coord)
|
|
-4.86726 -2.74245 7.98132 8.23284 19.43360 19.84636 20.39255 26.96835
|
|
32.64611 35.55022 36.84191 38.08640
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5714 0.0714 (reduced coord)
|
|
-5.24369 -2.17224 7.44746 8.10468 19.42334 19.78364 20.75017 26.93386
|
|
32.16033 35.59502 35.79230 38.56885
|
|
kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.0000 0.6071 0.1071 (reduced coord)
|
|
-5.61939 -1.42658 6.66685 8.00450 19.21970 20.03743 21.27311 26.82794
|
|
31.60025 34.58172 35.73912 39.54070
|
|
kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.0000 0.6429 0.1429 (reduced coord)
|
|
-5.93629 -0.56967 5.73392 7.91777 19.02378 20.37247 21.90328 26.57582
|
|
31.09777 33.53993 35.83228 40.92302
|
|
kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.0000 0.6786 0.1786 (reduced coord)
|
|
-6.17390 0.36887 4.71547 7.85094 18.88165 20.69017 22.58380 26.13467
|
|
30.73521 32.70753 35.90527 42.57575
|
|
kpt# 19, nband= 12, wtk= 1.00000, kpt= 0.0000 0.7143 0.2143 (reduced coord)
|
|
-6.32265 1.34874 3.67826 7.81014 18.79847 20.92091 23.22826 25.56352
|
|
30.52992 32.09850 35.94936 44.17814
|
|
kpt# 20, nband= 12, wtk= 1.00000, kpt= 0.0000 0.7500 0.2500 (reduced coord)
|
|
-6.37417 2.05781 2.94861 7.79666 18.77085 21.00752 23.56859 25.21715
|
|
30.46488 31.84339 35.96290 44.92741
|
|
kpt# 21, nband= 12, wtk= 1.00000, kpt= 0.0000 0.7857 0.2857 (reduced coord)
|
|
-6.33878 1.35579 3.71295 7.79043 18.88973 20.97114 23.24545 25.62436
|
|
30.46955 32.11219 35.87582 44.36613
|
|
kpt# 22, nband= 12, wtk= 1.00000, kpt= 0.0000 0.8214 0.3214 (reduced coord)
|
|
-6.20137 0.36530 4.76353 7.83683 18.94727 20.79494 22.57621 26.19999
|
|
30.68735 32.68663 35.82199 42.89122
|
|
kpt# 23, nband= 12, wtk= 1.00000, kpt= 0.0000 0.8571 0.3571 (reduced coord)
|
|
-5.99381 -0.58263 5.78400 7.88543 19.13063 20.51045 21.87593 26.59163
|
|
31.09306 33.41379 35.73962 41.01512
|
|
kpt# 24, nband= 12, wtk= 1.00000, kpt= 0.0000 0.8929 0.3929 (reduced coord)
|
|
-5.78453 -1.40231 6.66003 8.05392 19.45565 19.91988 21.27284 26.40957
|
|
31.69246 34.52397 35.64143 38.83247
|
|
kpt# 25, nband= 12, wtk= 1.00000, kpt= 0.0000 0.9286 0.4286 (reduced coord)
|
|
-5.44980 -2.16455 7.36076 8.12577 19.57150 19.66444 20.76127 26.50313
|
|
32.19440 35.41790 35.70537 37.90176
|
|
kpt# 26, nband= 12, wtk= 1.00000, kpt= 0.0000 0.9643 0.4643 (reduced coord)
|
|
-5.11191 -2.74671 7.80450 8.13485 19.51783 19.61422 20.41535 26.47463
|
|
32.59322 35.25953 36.64885 37.34122
|
|
kpt# 27, nband= 12, wtk= 1.00000, kpt= 0.0000 1.0000 0.5000 (reduced coord)
|
|
-4.94092 -3.00112 7.95971 8.14687 19.49932 19.60784 20.30715 26.50741
|
|
32.73170 35.19067 37.03248 37.20707
|
|
kpt# 28, nband= 12, wtk= 1.00000, kpt= 0.0357 1.0000 0.5357 (reduced coord)
|
|
-5.07743 -2.77779 7.83444 8.08890 19.47593 19.76616 20.39271 26.56273
|
|
32.53065 35.27013 36.72355 37.39670
|
|
kpt# 29, nband= 12, wtk= 1.00000, kpt= 0.0714 1.0000 0.5714 (reduced coord)
|
|
-5.36928 -2.20271 7.37504 8.01694 19.46628 20.07178 20.68227 26.57522
|
|
32.09924 35.41832 35.82784 37.94735
|
|
kpt# 30, nband= 12, wtk= 1.00000, kpt= 0.1071 1.0000 0.6071 (reduced coord)
|
|
-5.69538 -1.44324 6.65687 8.01011 19.55548 20.38112 21.16016 26.54853
|
|
31.55535 34.63280 35.65958 38.88988
|
|
kpt# 31, nband= 12, wtk= 1.00000, kpt= 0.1429 1.0000 0.6429 (reduced coord)
|
|
-5.98051 -0.57332 5.76776 8.06671 19.81669 20.60109 21.80544 26.30295
|
|
31.14122 33.49840 35.79472 40.24692
|
|
kpt# 32, nband= 12, wtk= 1.00000, kpt= 0.1786 1.0000 0.6786 (reduced coord)
|
|
-6.27446 0.42920 4.93363 8.46903 19.45264 21.39879 22.67985 26.12025
|
|
30.69802 32.62001 36.60716 41.67990
|
|
kpt# 33, nband= 12, wtk= 1.00000, kpt= 0.2143 1.0000 0.7143 (reduced coord)
|
|
-6.41135 1.53087 3.82108 7.73452 18.94485 20.85578 23.46192 25.41343
|
|
30.52274 31.81035 35.97294 46.46487
|
|
kpt# 34, nband= 12, wtk= 1.00000, kpt= 0.2500 1.0000 0.7500 (reduced coord)
|
|
-6.46293 2.03807 3.06156 7.72001 18.86645 20.95423 23.52253 25.17201
|
|
30.38727 31.59044 35.81555 45.38916
|
|
kpt# 35, nband= 12, wtk= 1.00000, kpt= 0.2750 0.9750 0.7500 (reduced coord)
|
|
-5.98214 1.21331 3.10473 7.39548 18.67954 21.22621 23.85556 25.43288
|
|
29.89601 32.11640 35.90216 44.20699
|
|
kpt# 36, nband= 12, wtk= 1.00000, kpt= 0.3000 0.9500 0.7500 (reduced coord)
|
|
-5.42727 0.19516 3.46324 6.99480 18.66475 21.20610 23.98796 25.77307
|
|
29.48285 33.00623 36.05334 43.04652
|
|
kpt# 37, nband= 12, wtk= 1.00000, kpt= 0.3250 0.9250 0.7500 (reduced coord)
|
|
-4.81496 -0.76519 3.86918 6.56186 18.82573 20.95516 24.11312 26.03934
|
|
29.21645 34.03356 36.34089 41.98336
|
|
kpt# 38, nband= 12, wtk= 1.00000, kpt= 0.3500 0.9000 0.7500 (reduced coord)
|
|
-4.23210 -1.57971 4.23073 6.16027 18.93697 20.64366 24.26326 26.09494
|
|
29.09475 34.75838 36.89163 40.89805
|
|
kpt# 39, nband= 12, wtk= 1.00000, kpt= 0.3750 0.8750 0.7500 (reduced coord)
|
|
-3.93342 -1.95706 4.39860 5.97373 19.01224 20.49029 24.33661 26.08101
|
|
29.05596 34.97423 37.30789 40.34694
|
|
kpt# 40, nband= 12, wtk= 1.00000, kpt= 0.3889 0.8889 0.7222 (reduced coord)
|
|
-3.77198 -1.58517 3.82083 5.58740 18.71554 21.14714 24.77076 25.60811
|
|
29.04998 34.83530 37.61622 41.40371
|
|
kpt# 41, nband= 12, wtk= 1.00000, kpt= 0.4028 0.9028 0.6944 (reduced coord)
|
|
-3.71153 -1.01778 3.20525 5.27527 18.10713 22.14542 24.00880 25.74799
|
|
29.62048 34.69679 38.01964 42.61700
|
|
kpt# 42, nband= 12, wtk= 1.00000, kpt= 0.4167 0.9167 0.6667 (reduced coord)
|
|
-3.65379 -0.39620 2.64643 5.01664 17.46883 22.05526 23.89731 26.23071
|
|
30.40486 34.57263 38.56705 44.10447
|
|
kpt# 43, nband= 12, wtk= 1.00000, kpt= 0.4306 0.9306 0.6389 (reduced coord)
|
|
-3.55819 0.04232 2.34097 4.85145 16.92139 20.63936 24.98926 26.72723
|
|
31.27592 34.48251 39.26334 45.48893
|
|
kpt# 44, nband= 12, wtk= 1.00000, kpt= 0.4444 0.9444 0.6111 (reduced coord)
|
|
-3.40300 0.02956 2.55457 4.71066 16.43917 19.24405 26.10299 27.17863
|
|
32.18053 34.41377 40.17976 47.05133
|
|
kpt# 45, nband= 12, wtk= 1.00000, kpt= 0.4583 0.9583 0.5833 (reduced coord)
|
|
-3.17515 -0.40053 3.15204 4.63935 16.13870 17.82547 26.98790 27.63806
|
|
33.34870 34.46743 41.24359 48.07869
|
|
kpt# 46, nband= 12, wtk= 1.00000, kpt= 0.4722 0.9722 0.5556 (reduced coord)
|
|
-2.87826 -0.89094 3.83048 4.59909 15.95382 16.75400 27.68316 27.99254
|
|
34.41153 34.48141 42.51665 49.21269
|
|
kpt# 47, nband= 12, wtk= 1.00000, kpt= 0.4861 0.9861 0.5278 (reduced coord)
|
|
-2.06112 -1.54916 4.31348 4.73239 15.88514 16.95184 28.03090 28.08196
|
|
34.36876 35.15109 43.39034 48.52799
|
|
kpt# 48, nband= 12, wtk= 1.00000, kpt= 0.5000 1.0000 0.5000 (reduced coord)
|
|
-2.03908 -1.63582 4.57476 4.61106 15.80735 16.71666 28.12756 28.17991
|
|
34.67652 35.34944 43.54269 48.92963
|
|
kpt# 49, nband= 12, wtk= 1.00000, kpt= 0.4750 1.0000 0.5250 (reduced coord)
|
|
-2.02423 -1.68867 4.18765 4.67228 16.00366 16.78741 28.00824 28.06771
|
|
34.32174 34.98584 43.24803 47.76442
|
|
kpt# 50, nband= 12, wtk= 1.00000, kpt= 0.4500 1.0000 0.5500 (reduced coord)
|
|
-1.93361 -1.65802 3.41230 4.76658 16.31119 17.38449 27.60748 27.84612
|
|
33.51002 35.06286 42.18695 47.19475
|
|
kpt# 51, nband= 12, wtk= 1.00000, kpt= 0.4250 1.0000 0.5750 (reduced coord)
|
|
-1.81763 -1.57640 2.50503 5.02489 16.63440 18.56123 27.04553 27.59170
|
|
32.31147 35.20968 40.67087 46.88133
|
|
kpt# 52, nband= 12, wtk= 1.00000, kpt= 0.4000 1.0000 0.6000 (reduced coord)
|
|
-1.78170 -1.34106 1.62731 5.26755 16.96220 20.06186 26.31884 27.25863
|
|
31.04914 35.48483 38.99269 46.65486
|
|
kpt# 53, nband= 12, wtk= 1.00000, kpt= 0.3750 1.0000 0.6250 (reduced coord)
|
|
-2.03963 -1.00048 1.04430 5.66493 17.39716 21.73083 25.50786 26.91280
|
|
29.74421 35.75496 37.44565 46.24471
|
|
kpt# 54, nband= 12, wtk= 1.00000, kpt= 0.3500 1.0000 0.6500 (reduced coord)
|
|
-2.62405 -0.51436 1.02028 5.69200 16.97544 23.89234 24.61788 26.58798
|
|
28.64264 35.52065 35.69084 47.82179
|
|
kpt# 55, nband= 12, wtk= 1.00000, kpt= 0.3250 1.0000 0.6750 (reduced coord)
|
|
-3.54573 -0.00565 1.39300 6.14051 17.59218 23.66657 25.37879 26.34872
|
|
27.59981 34.26761 35.90646 47.06773
|
|
kpt# 56, nband= 12, wtk= 1.00000, kpt= 0.3000 1.0000 0.7000 (reduced coord)
|
|
-4.56267 0.60233 1.83750 6.63658 17.94247 22.74307 25.55506 25.92770
|
|
27.85944 33.19191 35.98745 46.21672
|
|
kpt# 57, nband= 12, wtk= 1.00000, kpt= 0.2750 1.0000 0.7250 (reduced coord)
|
|
-5.54212 1.27880 2.39943 7.17008 18.39063 21.82631 24.65403 25.51680
|
|
29.21624 32.29221 35.96734 45.70956
|
|
kpt# 58, nband= 12, wtk= 1.00000, kpt= 0.2500 1.0000 0.7500 (reduced coord)
|
|
-6.46293 2.03807 3.06156 7.72001 18.86645 20.95423 23.52253 25.17201
|
|
30.38727 31.59044 35.81555 45.38916
|
|
kpt# 59, nband= 12, wtk= 1.00000, kpt= 0.2857 1.0000 0.7857 (reduced coord)
|
|
-6.42362 1.31768 3.70929 7.72900 18.83592 20.85416 23.12883 25.44264
|
|
30.44436 31.80734 35.73747 43.37288
|
|
kpt# 60, nband= 12, wtk= 1.00000, kpt= 0.3214 1.0000 0.8214 (reduced coord)
|
|
-6.29388 0.34401 4.69291 7.75894 18.89983 20.58428 22.45315 25.88636
|
|
30.64897 32.42279 35.68436 41.49367
|
|
kpt# 61, nband= 12, wtk= 1.00000, kpt= 0.3571 1.0000 0.8571 (reduced coord)
|
|
-6.08422 -0.60227 5.67328 7.80368 18.98558 20.22663 21.75260 26.21115
|
|
31.01513 33.34415 35.59809 39.83239
|
|
kpt# 62, nband= 12, wtk= 1.00000, kpt= 0.3929 1.0000 0.8929 (reduced coord)
|
|
-5.79904 -1.46855 6.56326 7.85524 19.11091 19.85901 21.11380 26.37695
|
|
31.50986 34.45045 35.49431 38.54455
|
|
kpt# 63, nband= 12, wtk= 1.00000, kpt= 0.4286 1.0000 0.9286 (reduced coord)
|
|
-5.46526 -2.22727 7.29187 7.90226 19.21164 19.55168 20.61122 26.38069
|
|
32.04209 35.36224 35.58830 37.61965
|
|
kpt# 64, nband= 12, wtk= 1.00000, kpt= 0.4643 1.0000 0.9643 (reduced coord)
|
|
-5.14136 -2.80612 7.77645 7.93530 19.26907 19.34921 20.30557 26.34347
|
|
32.47314 35.23149 36.52098 37.07941
|
|
kpt# 65, nband= 12, wtk= 1.00000, kpt= 0.5000 1.0000 1.0000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
kpt# 66, nband= 12, wtk= 1.00000, kpt= 0.4750 0.9750 0.9500 (reduced coord)
|
|
-4.94530 -3.00124 7.73517 7.86239 19.21877 19.42129 20.36889 26.35451
|
|
32.44386 35.19880 36.82543 36.97848
|
|
kpt# 67, nband= 12, wtk= 1.00000, kpt= 0.4500 0.9500 0.9000 (reduced coord)
|
|
-4.82027 -2.86657 7.15571 7.60939 19.07760 19.69058 20.94098 26.42319
|
|
31.85908 35.25116 36.71102 37.26376
|
|
kpt# 68, nband= 12, wtk= 1.00000, kpt= 0.4250 0.9250 0.8500 (reduced coord)
|
|
-4.61028 -2.64442 6.33334 7.19677 18.94572 19.93972 21.93139 26.43920
|
|
30.97680 35.25457 36.72650 37.89015
|
|
kpt# 69, nband= 12, wtk= 1.00000, kpt= 0.4000 0.9000 0.8000 (reduced coord)
|
|
-4.31460 -2.33869 5.38544 6.64211 18.90644 20.19719 23.14550 26.33089
|
|
29.96508 35.16311 36.92649 38.92950
|
|
kpt# 70, nband= 12, wtk= 1.00000, kpt= 0.3750 0.8750 0.7500 (reduced coord)
|
|
-3.93342 -1.95706 4.39860 5.97373 19.01224 20.49029 24.33661 26.08101
|
|
29.05596 34.97423 37.30789 40.34694
|
|
kpt# 71, nband= 12, wtk= 1.00000, kpt= 0.3500 0.8500 0.7000 (reduced coord)
|
|
-3.46755 -1.51524 3.43872 5.22774 19.28365 20.82222 25.05692 25.72634
|
|
28.68467 34.69183 37.86493 42.03759
|
|
kpt# 72, nband= 12, wtk= 1.00000, kpt= 0.3250 0.8250 0.6500 (reduced coord)
|
|
-2.92062 -1.05090 2.57883 4.44358 19.72003 21.17926 24.86859 25.32947
|
|
29.27382 34.30664 38.60320 43.85545
|
|
kpt# 73, nband= 12, wtk= 1.00000, kpt= 0.3000 0.8000 0.6000 (reduced coord)
|
|
-2.23519 -0.65431 1.90496 3.64369 20.51770 21.80723 24.19033 24.48727
|
|
30.59580 33.86556 39.79087 43.26318
|
|
kpt# 74, nband= 12, wtk= 1.00000, kpt= 0.2750 0.7750 0.5500 (reduced coord)
|
|
-1.61780 -0.64036 1.71357 2.81550 21.12032 21.95014 23.68720 24.00302
|
|
31.59071 33.23729 40.82034 42.88598
|
|
kpt# 75, nband= 12, wtk= 1.00000, kpt= 0.2500 0.7500 0.5000 (reduced coord)
|
|
-1.04701 -1.04701 2.11857 2.11857 21.69310 21.69310 23.65461 23.65461
|
|
32.48645 32.48645 41.89029 41.89029
|
|
kpt# 76, nband= 12, wtk= 1.00000, kpt= 0.2250 0.7250 0.4500 (reduced coord)
|
|
-1.64814 -0.62155 1.73016 2.80146 21.05063 21.94792 23.68637 24.08530
|
|
31.54850 33.27793 40.75010 42.83397
|
|
kpt# 77, nband= 12, wtk= 1.00000, kpt= 0.2000 0.7000 0.4000 (reduced coord)
|
|
-2.25854 -0.64590 1.91289 3.62320 20.45786 21.76564 24.22729 24.54636
|
|
30.56154 33.89830 39.70280 43.22812
|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.1750 0.6750 0.3500 (reduced coord)
|
|
-2.81508 -1.01861 2.57456 4.47331 19.83781 21.36471 24.88026 25.09892
|
|
29.61260 34.41326 38.72049 42.90620
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.1500 0.6500 0.3000 (reduced coord)
|
|
-3.31275 -1.47818 3.44717 5.31527 19.35656 20.96916 25.09660 25.53503
|
|
29.18225 34.79904 37.93765 41.87432
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.1250 0.6250 0.2500 (reduced coord)
|
|
-3.77756 -1.91363 4.40977 6.10590 19.07943 20.61915 24.40869 25.97026
|
|
29.49877 35.06804 37.33789 40.56718
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.1000 0.6000 0.2000 (reduced coord)
|
|
-4.13053 -2.29408 5.40922 6.82585 18.99659 20.32664 23.26521 26.28997
|
|
30.47391 35.23161 36.98228 39.37457
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.0750 0.5750 0.1500 (reduced coord)
|
|
-4.47705 -2.58915 6.37592 7.39288 19.13681 20.10154 22.17582 26.51828
|
|
31.34255 35.32135 36.81363 38.30664
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.0500 0.5500 0.1000 (reduced coord)
|
|
-4.69584 -2.78999 7.22687 7.84197 19.35928 19.95175 21.28691 26.64144
|
|
32.11114 35.33179 36.84941 37.87613
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.0250 0.5250 0.0500 (reduced coord)
|
|
-4.81915 -2.90947 7.86352 8.15647 19.47050 19.81383 20.74348 26.55199
|
|
32.76329 35.32646 36.95238 37.95651
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5000 0.0000 (reduced coord)
|
|
-4.76637 -2.81663 8.08093 9.16974 19.56538 20.43886 20.67234 26.55496
|
|
33.08332 35.46463 37.98277 39.20405
|
|
|
|
================================================================================
|
|
== DATASET 36 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 36, }
|
|
dimensions: {natom: 2, nkpt: 85, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 32.
|
|
|
|
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 35.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 31.
|
|
|
|
mkfilename : get1den/=0, take file _DEN from output of DATASET 34.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.5000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 1.93514
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
|
|
- 6.00000 4.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 4.35103316
|
|
--- l ekb(1:nproj) -->
|
|
0 6.431505 0.400560
|
|
1 -4.185684 -0.892924
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 2 ipert= 1
|
|
3) idir= 3 ipert= 1
|
|
4) idir= 1 ipert= 2
|
|
5) idir= 2 ipert= 2
|
|
6) idir= 3 ipert= 2
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.675E-10; max= 99.277E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.98648582E+04 eigvalue= -8.40730762E+02 local= -1.00574666E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.50414321E+02 Hartree= 3.14187799E+01 xc= -9.88441183E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.21649526E+03 enl0= 8.76111036E+03 enl1= -5.10242590E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.12088725E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730977E+01 fr.nonlo= 2.61571495E+04 Ewald= 2.28311402E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717694E+00 frxc 2 = 8.46330750E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5022737357E+04 Ha. Also 2DEtotal= 0.136675634237E+06 eV
|
|
(2DErelax= -2.1208872516E+04 Ha. 2DEnonrelax= 2.6231609873E+04 Ha)
|
|
( non-var. 2DEtotal : 6.4427321523E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.395E-10; max= 99.532E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.05623691E+04 eigvalue= -9.43455272E+02 local= -1.04340436E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.20306480E+02 Hartree= 6.37511858E+01 xc= -1.03575906E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.20606560E+03 enl0= 9.12484077E+03 enl1= -5.21304687E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.17816050E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730947E+01 fr.nonlo= 2.67238446E+04 Ewald= 5.74932263E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717693E+00 frxc 2 = 8.46330738E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5051361979E+04 Ha. Also 2DEtotal= 0.137454549814E+06 eV
|
|
(2DErelax= -2.1781605027E+04 Ha. 2DEnonrelax= 2.6832967006E+04 Ha)
|
|
( non-var. 2DEtotal : 6.5757939089E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 37.935E-10; max= 99.784E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.99250713E+04 eigvalue= -8.55444090E+02 local= -1.00771209E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.50414585E+02 Hartree= 3.14189077E+01 xc= -9.88446484E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.25245533E+03 enl0= 8.76975824E+03 enl1= -5.13386304E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.14527907E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730946E+01 fr.nonlo= 2.61945348E+04 Ewald= 2.28311402E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717692E+00 frxc 2 = 8.46330734E+00
|
|
Resulting in :
|
|
2DEtotal= 0.4816204406E+04 Ha. Also 2DEtotal= 0.131055586828E+06 eV
|
|
(2DErelax= -2.1452790734E+04 Ha. 2DEnonrelax= 2.6268995140E+04 Ha)
|
|
( non-var. 2DEtotal : 5.2447263939E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.161E-10; max= 99.103E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.98725992E+04 eigvalue= -8.41628729E+02 local= -1.00636044E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.50413758E+02 Hartree= 3.14186791E+01 xc= -9.88433352E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.22378299E+03 enl0= 8.76206899E+03 enl1= -5.10249299E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.12005913E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730985E+01 fr.nonlo= 2.61571261E+04 Ewald= 2.28311402E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717665E+00 frxc 2 = 8.46330874E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5030995143E+04 Ha. Also 2DEtotal= 0.136900340026E+06 eV
|
|
(2DErelax= -2.1200591304E+04 Ha. 2DEnonrelax= 2.6231586447E+04 Ha)
|
|
( non-var. 2DEtotal : 6.4391459410E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.399E-10; max= 99.967E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.05538327E+04 eigvalue= -9.41841727E+02 local= -1.04297685E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.20308923E+02 Hartree= 6.37527055E+01 xc= -1.03577678E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.22546505E+03 enl0= 9.11986044E+03 enl1= -5.21441152E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.17834813E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730990E+01 fr.nonlo= 2.67238890E+04 Ewald= 5.74932263E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717669E+00 frxc 2 = 8.46330892E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5049530165E+04 Ha. Also 2DEtotal= 0.137404703629E+06 eV
|
|
(2DErelax= -2.1783481285E+04 Ha. 2DEnonrelax= 2.6833011450E+04 Ha)
|
|
( non-var. 2DEtotal : 6.5079936402E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 37.579E-10; max= 99.937E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.99197931E+04 eigvalue= -8.54282797E+02 local= -1.00706446E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.50413164E+02 Hartree= 3.14185229E+01 xc= -9.88429578E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.26917652E+03 enl0= 8.76141785E+03 enl1= -5.13526665E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.14560854E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22731006E+01 fr.nonlo= 2.61945542E+04 Ewald= 2.28311402E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717668E+00 frxc 2 = 8.46330891E+00
|
|
Resulting in :
|
|
2DEtotal= 0.4812929210E+04 Ha. Also 2DEtotal= 0.130966464231E+06 eV
|
|
(2DErelax= -2.1456085388E+04 Ha. 2DEnonrelax= 2.6269014598E+04 Ha)
|
|
( non-var. 2DEtotal : 5.1747475784E+02 Ha)
|
|
|
|
Components of the Sternheimer part only of the second-order derivatives of the electronic energy,
|
|
EIGR2D, in Ha unit.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -6.2612689837E+00 0.0000000000E+00
|
|
1 1 2 1 -1.7900597490E+00 8.9878388174E-07
|
|
1 1 3 1 -1.8758820826E+00 4.9580142625E-07
|
|
2 1 1 1 -1.7900597490E+00 -8.9878388229E-07
|
|
2 1 2 1 -3.5626535655E+00 0.0000000000E+00
|
|
2 1 3 1 -1.8758940263E+00 -2.6665965857E-06
|
|
3 1 1 1 -1.8758820826E+00 -4.9580142726E-07
|
|
3 1 2 1 -1.8758940263E+00 2.6665965858E-06
|
|
3 1 3 1 -3.7518001228E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 2.6268242056E-04 0.0000000000E+00
|
|
1 1 2 1 5.0360704557E-04 4.4290505640E-09
|
|
1 1 3 1 -3.9208701717E-08 2.9990299285E-09
|
|
2 1 1 1 5.0360704557E-04 -4.4290505640E-09
|
|
2 1 2 1 1.3769461811E-03 0.0000000000E+00
|
|
2 1 3 1 -2.6710201358E-07 1.6815902570E-08
|
|
3 1 1 1 -3.9208701717E-08 -2.9990299285E-09
|
|
3 1 2 1 -2.6710201358E-07 -1.6815902570E-08
|
|
3 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 644.2732152196 0.0000000000
|
|
1 1 2 1 -5.7208385169 -329.6258150007
|
|
1 1 3 1 289.8929817498 -557.2920421136
|
|
1 1 1 2 -308.1169336591 157.0261205735
|
|
1 1 2 2 -230.9940105310 92.3175404378
|
|
1 1 3 2 -156.9895635132 93.0505820613
|
|
|
|
2 1 1 1 -86.2044073405 275.4026578544
|
|
2 1 2 1 657.5793908783 0.0000000000
|
|
2 1 3 1 -110.7059907759 -465.8169980704
|
|
2 1 1 2 10.9991330435 177.1138037591
|
|
2 1 2 2 -144.3085621092 107.9575305620
|
|
2 1 3 2 -32.2687722905 192.6840998750
|
|
|
|
3 1 1 1 285.3088687451 459.9299035158
|
|
3 1 2 1 4.9655695369 470.0053652291
|
|
3 1 3 1 524.4726393758 0.0000000000
|
|
3 1 1 2 -156.5205492627 197.9195364902
|
|
3 1 2 2 -290.2819755451 111.3843304269
|
|
3 1 3 2 -425.6795072075 51.5395823510
|
|
|
|
1 2 1 1 -306.5685531147 -154.2541943031
|
|
1 2 2 1 -237.0534002615 -88.0276013414
|
|
1 2 3 1 -158.9021252695 -92.2243881666
|
|
1 2 1 2 643.9145940886 0.0000000000
|
|
1 2 2 2 -12.0970037485 329.4577165672
|
|
1 2 3 2 301.5243689695 557.5670122302
|
|
|
|
2 2 1 1 13.5589230906 -174.3669918550
|
|
2 2 2 1 -145.7938156166 -104.7579009952
|
|
2 2 3 1 -34.5128506894 -194.1323173817
|
|
2 2 1 2 -92.1828083108 -278.9976035995
|
|
2 2 2 2 650.7993640068 0.0000000000
|
|
2 2 3 2 -110.7554998934 462.8919297574
|
|
|
|
3 2 1 1 -166.8502115374 -198.3696994976
|
|
3 2 2 1 -299.7100362969 -111.9599190088
|
|
3 2 3 1 -419.1216352492 -51.6091567321
|
|
3 2 1 2 298.0409642278 -456.6206948185
|
|
3 2 2 2 2.6660952748 -470.5474367389
|
|
3 2 3 2 517.4747578353 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 27.7699666338 3.4961615487
|
|
1 1 2 1 -22.2095613269 0.6099437542
|
|
1 1 3 1 2.2269551435 32.3974514454
|
|
1 1 1 2 -14.9734351285 1.3509001622
|
|
1 1 2 2 1.4640873869 5.4349142064
|
|
1 1 3 2 5.8344531426 4.3509307761
|
|
|
|
2 1 1 1 -16.8115594667 -3.0438971393
|
|
2 1 2 1 58.3359062535 -1.0622081636
|
|
2 1 3 1 -12.7395762141 9.3452137622
|
|
2 1 1 2 -10.1385875842 -2.9217735912
|
|
2 1 2 2 -14.5676217184 0.7629469352
|
|
2 1 3 2 -6.7826170433 7.2195178290
|
|
|
|
3 1 1 1 0.6474467654 -36.7678149449
|
|
3 1 2 1 -16.1465290206 -9.1572075493
|
|
3 1 3 1 28.3900982280 0.8742019508
|
|
3 1 1 2 6.5535569451 4.1939811711
|
|
3 1 2 2 4.0588481734 6.3185006799
|
|
3 1 3 2 -10.3699369014 -0.2038793344
|
|
|
|
1 2 1 1 -14.7334949737 -1.4302303595
|
|
1 2 2 1 1.5036340675 -5.4608001646
|
|
1 2 3 1 5.3766314284 -4.3463789312
|
|
1 2 1 2 27.1304417831 -3.5699631048
|
|
1 2 2 2 -22.4084840518 -0.6797845970
|
|
1 2 3 2 2.7451334346 -32.3404366845
|
|
|
|
2 2 1 1 -10.0436890522 2.9923506869
|
|
2 2 2 1 -14.3532713688 -0.7345539448
|
|
2 2 3 1 -7.5060421407 -7.2669902798
|
|
2 2 1 2 -17.1608862497 2.9448235441
|
|
2 2 2 2 58.8954428494 1.3049241577
|
|
2 2 3 2 -12.4753391418 -9.2780180699
|
|
|
|
3 2 1 1 6.0313125042 -4.1593321939
|
|
3 2 2 1 4.1001426954 -6.3779478382
|
|
3 2 3 1 -9.7631501602 0.5312568015
|
|
3 2 1 2 1.2487661137 36.8716857653
|
|
3 2 2 2 -15.9138454952 8.9343798881
|
|
3 2 3 2 27.3014456714 -0.9612859760
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.00000
|
|
Phonon energies in Hartree :
|
|
-3.067428E-02 -2.625946E-02 4.551688E-02 5.072987E-02 5.948693E-02
|
|
6.206345E-02
|
|
Phonon energies in meV :
|
|
- -8.346897E+02 -7.145564E+02 1.238577E+03 1.380430E+03 1.618722E+03
|
|
- 1.688832E+03
|
|
Phonon frequencies in cm-1 :
|
|
- -6.732227E+03 -5.763286E+03 9.989802E+03 1.113392E+04 1.305587E+04
|
|
- 1.362135E+04
|
|
Phonon frequencies in Thz :
|
|
- -2.018271E+02 -1.727790E+02 2.994867E+02 3.337865E+02 3.914052E+02
|
|
- 4.083579E+02
|
|
Phonon energies in Kelvin :
|
|
- -9.686161E+03 -8.292073E+03 1.437308E+04 1.601921E+04 1.878446E+04
|
|
- 1.959807E+04
|
|
Components of second-order derivatives of the electronic energy, EIGR2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -8.3283115408E+00 0.0000000000E+00
|
|
1 1 2 1 -4.3249499425E+00 -1.2710343777E-05
|
|
1 1 3 1 -2.7576656411E+00 -6.3997943269E-06
|
|
2 1 1 1 -4.3249499425E+00 1.2710343777E-05
|
|
2 1 2 1 -9.9485059634E+00 0.0000000000E+00
|
|
2 1 3 1 -2.7566981894E+00 -9.4460352855E-05
|
|
3 1 1 1 -2.7576656411E+00 6.3997943259E-06
|
|
3 1 2 1 -2.7566981894E+00 9.4460352855E-05
|
|
3 1 3 1 -5.5157910994E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 2.6268242056E-04 0.0000000000E+00
|
|
1 1 2 1 5.0360704557E-04 4.4290505640E-09
|
|
1 1 3 1 -3.9208701717E-08 2.9990299285E-09
|
|
2 1 1 1 5.0360704557E-04 -4.4290505640E-09
|
|
2 1 2 1 1.3769461811E-03 0.0000000000E+00
|
|
2 1 3 1 -2.6710201358E-07 1.6815902570E-08
|
|
3 1 1 1 -3.9208701717E-08 -2.9990299285E-09
|
|
3 1 2 1 -2.6710201358E-07 -1.6815902570E-08
|
|
3 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
|
|
================================================================================
|
|
|
|
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
|
|
Warning : the total shift must be computed through anaddb,
|
|
here, only the contribution of one q point is printed.
|
|
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
|
|
|
|
Eigenvalues (hartree) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 85 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.00071 -0.00192 -0.00261 -0.00261 -0.00236 -0.00236 -0.00094 -0.00358
|
|
-0.00492 -0.00150 0.00061 0.00061
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.01942 -0.05238 -0.07097 -0.07097 -0.06423 -0.06423 -0.02552 -0.09754
|
|
-0.13382 -0.04071 0.01661 0.01661
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 41 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 41, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
|
|
- 6.00000 4.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 4.35103316
|
|
--- l ekb(1:nproj) -->
|
|
0 6.431505 0.400560
|
|
1 -4.185684 -0.892924
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 796.875 796.819
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 41, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -11.922725882413 -1.192E+01 2.911E-01 8.328E+01
|
|
ETOT 2 -11.945614661826 -2.289E-02 4.807E-04 2.574E-01
|
|
ETOT 3 -11.945657908321 -4.325E-05 1.083E-04 1.417E-02
|
|
ETOT 4 -11.945656809427 1.099E-06 1.813E-04 1.334E-02
|
|
ETOT 5 -11.945661647118 -4.838E-06 4.552E-05 6.709E-05
|
|
ETOT 6 -11.945661669075 -2.196E-08 7.565E-05 1.946E-07
|
|
ETOT 7 -11.945661669117 -4.190E-11 1.774E-05 2.109E-10
|
|
|
|
At SCF step 7 vres2 = 2.11E-10 < tolvrs= 1.00E-08 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633560E-10
|
|
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886231E-09
|
|
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220361E-10
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 41, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: -4.190E-11, res2: 2.109E-10, residm: 1.774E-05, diffor: null, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.11969954E-03, 5.46220361E-10, 1.60886231E-09, ]
|
|
- [ 5.46220361E-10, -1.11969968E-03, -2.37633560E-10, ]
|
|
- [ 1.60886231E-09, -2.37633560E-10, -1.11969963E-03, ]
|
|
pressure_GPa: 3.2943E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -5.55241283E-09, 5.17370941E-08, 1.98690828E-08, ]
|
|
- [ 5.55241283E-09, -5.17370941E-08, -1.98690828E-08, ]
|
|
force_length_stats: {min: 5.56986234E-08, max: 5.56986234E-08, mean: 5.56986234E-08, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 18.537E-08; max= 17.738E-06
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 1.6874E-07; max dE/dt= 2.5063E-07; dE/dt below (all hartree)
|
|
1 -0.000000227342 -0.000000033092 -0.000000110461
|
|
2 0.000000250629 0.000000062472 0.000000197822
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000555241 0.00000005173709 0.00000001986908
|
|
2 0.00000000555241 -0.00000005173709 -0.00000001986908
|
|
frms,max,avg= 3.2157615E-08 5.1737094E-08 -7.000E-09 -6.088E-09 2.599E-09 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000028551652 0.00000266042812 0.00000102170923
|
|
2 0.00000028551652 -0.00000266042812 -0.00000102170923
|
|
frms,max,avg= 1.6536109E-06 2.6604281E-06 -3.600E-07 -3.130E-07 1.336E-07 e/A
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS41_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.39943 Average Vxc (hartree)= -0.50614
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39271 1.40208
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 10.86906 Average Vxc (eV)= -13.77273
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
|
|
29.91320 37.89256 37.89763 38.15260
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 41, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.14467682998358E+00
|
|
hartree : 1.03359821989624E+00
|
|
xc : -4.39530758336601E+00
|
|
Ewald energy : -1.29121750870816E+01
|
|
psp_core : 9.36307617913891E-01
|
|
local_psp : -4.85465180578579E+00
|
|
non_local_psp : -8.98109860677279E-01
|
|
total_energy : -1.19456616691169E+01
|
|
total_energy_eV : -3.25057985140029E+02
|
|
band_energy : 6.06254650255859E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633560E-10
|
|
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886231E-09
|
|
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220361E-10
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.2943E+01 GPa]
|
|
- sigma(1 1)= -3.29426922E+01 sigma(3 2)= -6.99141954E-06
|
|
- sigma(2 2)= -3.29426964E+01 sigma(3 1)= 4.73343553E-05
|
|
- sigma(3 3)= -3.29426948E+01 sigma(2 1)= 1.60703551E-05
|
|
|
|
================================================================================
|
|
== DATASET 42 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 42, }
|
|
dimensions: {natom: 2, nkpt: 85, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 41.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 41.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file teph_tdep_legacy_4o_DS41_WFK.nc
|
|
|
|
================================================================================
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS42_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
1.15E-14 8.93E-15 1.49E-14 1.23E-14 1.30E-14 1.65E-14 1.37E-14 2.13E-14
|
|
1.89E-14 1.73E-14 4.05E-14 2.38E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
Non-SCF case, kpt 2 ( 0.45833 0.00000 0.00000), residuals and eigenvalues=
|
|
9.65E-09 1.43E-09 7.19E-09 7.19E-09 3.93E-09 3.93E-09 3.29E-09 2.99E-09
|
|
1.71E-09 3.73E-09 1.37E-09 1.37E-09
|
|
-2.0096E-01 -9.1268E-02 2.9321E-01 2.9321E-01 7.0843E-01 7.0843E-01
|
|
7.4185E-01 9.6702E-01 1.1952E+00 1.2972E+00 1.3447E+00 1.3447E+00
|
|
Non-SCF case, kpt 3 ( 0.41667 0.00000 0.00000), residuals and eigenvalues=
|
|
6.41E-09 1.10E-09 9.51E-09 9.51E-09 1.00E-09 1.00E-09 3.79E-09 1.56E-09
|
|
1.56E-09 3.81E-09 4.46E-09 4.46E-09
|
|
-2.3215E-01 -5.1166E-02 2.9666E-01 2.9666E-01 7.0803E-01 7.0803E-01
|
|
7.3925E-01 9.6619E-01 1.1849E+00 1.3079E+00 1.3170E+00 1.3170E+00
|
|
Non-SCF case, kpt 4 ( 0.37500 0.00000 0.00000), residuals and eigenvalues=
|
|
3.43E-09 5.99E-09 1.17E-09 1.17E-09 9.27E-09 9.27E-09 3.72E-09 7.99E-09
|
|
2.21E-09 3.96E-09 3.96E-09 9.27E-10
|
|
-2.6362E-01 -4.9704E-03 3.0236E-01 3.0236E-01 7.0660E-01 7.0660E-01
|
|
7.3482E-01 9.6426E-01 1.1740E+00 1.2844E+00 1.2844E+00 1.3188E+00
|
|
Non-SCF case, kpt 5 ( 0.33333 0.00000 0.00000), residuals and eigenvalues=
|
|
9.82E-10 1.49E-09 2.61E-09 2.61E-09 2.45E-09 2.45E-09 6.12E-10 2.19E-09
|
|
6.47E-09 1.59E-09 1.59E-09 5.80E-09
|
|
-2.9285E-01 4.4556E-02 3.1026E-01 3.1026E-01 7.0313E-01 7.0313E-01
|
|
7.2835E-01 9.6070E-01 1.1651E+00 1.2550E+00 1.2550E+00 1.3264E+00
|
|
Non-SCF case, kpt 6 ( 0.29167 0.00000 0.00000), residuals and eigenvalues=
|
|
5.53E-09 4.18E-09 4.12E-09 4.12E-09 4.04E-09 4.04E-09 1.48E-09 4.70E-09
|
|
1.37E-09 9.24E-09 9.24E-09 2.27E-09
|
|
-3.1913E-01 9.6340E-02 3.2023E-01 3.2023E-01 6.9648E-01 6.9648E-01
|
|
7.1960E-01 9.5540E-01 1.1588E+00 1.2336E+00 1.2336E+00 1.3298E+00
|
|
Non-SCF case, kpt 7 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
1.61E-09 2.02E-09 3.00E-09 1.07E-09 3.40E-09 2.63E-09 2.07E-09 2.67E-09
|
|
1.36E-09 1.97E-09 2.81E-09 1.98E-09
|
|
-3.4215E-01 1.4960E-01 3.3207E-01 3.3207E-01 6.8591E-01 6.8591E-01
|
|
7.0811E-01 9.4864E-01 1.1534E+00 1.2231E+00 1.2231E+00 1.3309E+00
|
|
Non-SCF case, kpt 8 ( 0.20833 0.00000 0.00000), residuals and eigenvalues=
|
|
5.42E-09 1.22E-09 1.49E-09 1.75E-09 2.71E-09 8.83E-09 9.89E-09 1.14E-09
|
|
8.34E-10 2.68E-09 7.11E-09 2.57E-09
|
|
-3.6179E-01 2.0345E-01 3.4542E-01 3.4542E-01 6.7142E-01 6.7142E-01
|
|
6.9347E-01 9.4124E-01 1.1464E+00 1.2247E+00 1.2247E+00 1.3338E+00
|
|
Non-SCF case, kpt 9 ( 0.16667 0.00000 0.00000), residuals and eigenvalues=
|
|
1.58E-09 5.35E-10 1.57E-09 8.20E-09 1.83E-09 3.70E-09 6.55E-09 2.72E-09
|
|
4.36E-10 5.43E-09 7.92E-09 4.74E-09
|
|
-3.7794E-01 2.5665E-01 3.5971E-01 3.5971E-01 6.5401E-01 6.5401E-01
|
|
6.7537E-01 9.3406E-01 1.1361E+00 1.2386E+00 1.2386E+00 1.3423E+00
|
|
Non-SCF case, kpt 10 ( 0.12500 0.00000 0.00000), residuals and eigenvalues=
|
|
5.55E-09 3.60E-09 4.62E-09 5.59E-09 3.52E-09 3.10E-09 3.16E-09 4.36E-09
|
|
2.92E-09 3.57E-09 2.98E-09 1.58E-09
|
|
-3.9054E-01 3.0738E-01 3.7401E-01 3.7401E-01 6.3566E-01 6.3566E-01
|
|
6.5402E-01 9.2786E-01 1.1235E+00 1.2639E+00 1.2639E+00 1.3576E+00
|
|
Non-SCF case, kpt 11 ( 0.08333 0.00000 0.00000), residuals and eigenvalues=
|
|
7.43E-09 9.42E-10 1.40E-09 2.47E-09 7.88E-09 8.99E-10 6.16E-09 5.30E-09
|
|
5.58E-09 5.11E-09 1.44E-07 1.25E-06
|
|
-3.9957E-01 3.5250E-01 3.8681E-01 3.8681E-01 6.1898E-01 6.1898E-01
|
|
6.3109E-01 9.2314E-01 1.1112E+00 1.2995E+00 1.2995E+00 1.3769E+00
|
|
Non-SCF case, kpt 12 ( 0.04167 0.00000 0.00000), residuals and eigenvalues=
|
|
4.11E-10 1.86E-09 5.04E-09 7.43E-09 9.10E-09 6.84E-10 4.54E-09 3.83E-09
|
|
3.87E-09 2.14E-09 3.35E-08 8.48E-07
|
|
-4.0500E-01 3.8623E-01 3.9601E-01 3.9601E-01 6.0702E-01 6.0702E-01
|
|
6.1115E-01 9.2022E-01 1.1024E+00 1.3442E+00 1.3442E+00 1.3946E+00
|
|
Non-SCF case, kpt 13 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.36E-15 7.49E-15 1.62E-14 8.30E-15 1.61E-14 1.28E-14 8.27E-15 1.03E-14
|
|
1.28E-14 9.47E-09 4.22E-06 3.31E-14
|
|
-4.0681E-01 3.9943E-01 3.9943E-01 3.9943E-01 6.0260E-01 6.0260E-01
|
|
6.0260E-01 9.1923E-01 1.0993E+00 1.3925E+00 1.3925E+00 1.4021E+00
|
|
Non-SCF case, kpt 14 ( 0.00000 0.03571 0.03571), residuals and eigenvalues=
|
|
1.24E-10 6.96E-09 3.91E-09 6.64E-10 5.50E-10 2.49E-09 8.94E-09 2.28E-09
|
|
1.12E-09 8.20E-09 2.40E-06 1.04E-07
|
|
-4.0504E-01 3.9166E-01 3.9166E-01 3.9526E-01 6.0120E-01 6.1187E-01
|
|
6.1187E-01 9.2005E-01 1.1024E+00 1.3180E+00 1.3948E+00 1.4063E+00
|
|
Non-SCF case, kpt 15 ( 0.00000 0.07143 0.07143), residuals and eigenvalues=
|
|
1.16E-09 3.57E-09 5.13E-09 3.57E-09 7.79E-09 1.72E-09 7.07E-09 2.08E-09
|
|
6.26E-09 6.50E-09 3.75E-06 2.49E-08
|
|
-3.9972E-01 3.7185E-01 3.7185E-01 3.8311E-01 5.9708E-01 6.3616E-01
|
|
6.3616E-01 9.2075E-01 1.1115E+00 1.2447E+00 1.4015E+00 1.4187E+00
|
|
Non-SCF case, kpt 16 ( 0.00000 0.10714 0.10714), residuals and eigenvalues=
|
|
8.98E-10 6.55E-10 6.89E-10 6.85E-09 8.02E-10 3.80E-09 7.43E-09 9.28E-09
|
|
2.61E-09 6.35E-09 3.15E-06 3.02E-07
|
|
-3.9087E-01 3.4595E-01 3.4595E-01 3.6379E-01 5.9080E-01 6.6944E-01
|
|
6.6944E-01 9.1582E-01 1.1258E+00 1.1855E+00 1.4127E+00 1.4394E+00
|
|
Non-SCF case, kpt 17 ( 0.00000 0.14286 0.14286), residuals and eigenvalues=
|
|
6.20E-09 1.82E-09 2.01E-09 3.23E-10 2.03E-09 4.24E-09 7.64E-09 3.19E-09
|
|
7.61E-09 3.52E-09 3.13E-06 3.13E-07
|
|
-3.7851E-01 3.1807E-01 3.1807E-01 3.3835E-01 5.8310E-01 7.0755E-01
|
|
7.0755E-01 8.9756E-01 1.1440E+00 1.1487E+00 1.4284E+00 1.4681E+00
|
|
Non-SCF case, kpt 18 ( 0.00000 0.17857 0.17857), residuals and eigenvalues=
|
|
3.17E-10 3.92E-09 6.22E-09 1.15E-09 4.49E-09 1.08E-09 2.74E-09 9.90E-09
|
|
5.26E-09 4.74E-09 1.81E-06 1.59E-07
|
|
-3.6268E-01 2.9040E-01 2.9040E-01 3.0776E-01 5.7471E-01 7.4806E-01
|
|
7.4806E-01 8.6323E-01 1.1365E+00 1.1648E+00 1.4486E+00 1.5041E+00
|
|
Non-SCF case, kpt 19 ( 0.00000 0.21429 0.21429), residuals and eigenvalues=
|
|
3.34E-10 4.79E-09 2.76E-09 3.71E-09 8.28E-10 3.21E-09 4.61E-09 7.38E-10
|
|
2.15E-09 1.98E-09 7.00E-07 1.80E-07
|
|
-3.4340E-01 2.6418E-01 2.6418E-01 2.7286E-01 5.6639E-01 7.8959E-01
|
|
7.8959E-01 8.1893E-01 1.1418E+00 1.1866E+00 1.4732E+00 1.5465E+00
|
|
Non-SCF case, kpt 20 ( 0.00000 0.25000 0.25000), residuals and eigenvalues=
|
|
1.09E-09 6.40E-10 6.29E-09 7.26E-09 1.54E-09 8.33E-10 9.99E-09 9.63E-10
|
|
4.69E-09 7.63E-09 2.58E-07 1.99E-07
|
|
-3.2074E-01 2.3439E-01 2.4013E-01 2.4013E-01 5.5883E-01 7.7230E-01
|
|
8.3118E-01 8.3118E-01 1.1561E+00 1.2078E+00 1.5023E+00 1.5929E+00
|
|
Non-SCF case, kpt 21 ( 0.00000 0.28571 0.28571), residuals and eigenvalues=
|
|
5.57E-09 6.83E-10 4.38E-09 4.38E-09 7.07E-09 1.08E-09 5.13E-09 5.13E-09
|
|
9.25E-09 5.32E-09 1.34E-08 1.65E-08
|
|
-2.9478E-01 1.9299E-01 2.1870E-01 2.1870E-01 5.5259E-01 7.2794E-01
|
|
8.7201E-01 8.7201E-01 1.1739E+00 1.2270E+00 1.6375E+00 1.6375E+00
|
|
Non-SCF case, kpt 22 ( 0.00000 0.32143 0.32143), residuals and eigenvalues=
|
|
9.19E-10 4.16E-10 1.90E-09 1.90E-09 1.92E-09 9.54E-10 7.42E-09 7.42E-09
|
|
4.54E-09 1.77E-09 1.66E-09 2.49E-09
|
|
-2.6560E-01 1.4937E-01 2.0020E-01 2.0020E-01 5.4817E-01 6.8804E-01
|
|
9.1119E-01 9.1119E-01 1.1923E+00 1.2430E+00 1.6667E+00 1.6667E+00
|
|
Non-SCF case, kpt 23 ( 0.00000 0.35714 0.35714), residuals and eigenvalues=
|
|
8.19E-09 7.77E-09 1.99E-09 1.99E-09 4.79E-09 6.90E-10 4.12E-09 4.12E-09
|
|
1.58E-09 4.40E-09 4.60E-09 4.48E-09
|
|
-2.3334E-01 1.0419E-01 1.8484E-01 1.8484E-01 5.4597E-01 6.5343E-01
|
|
9.4756E-01 9.4756E-01 1.2098E+00 1.2550E+00 1.6658E+00 1.6658E+00
|
|
Non-SCF case, kpt 24 ( 0.00000 0.39286 0.39286), residuals and eigenvalues=
|
|
1.48E-09 2.14E-09 1.01E-09 1.01E-09 5.71E-10 3.29E-10 1.11E-09 1.11E-09
|
|
5.26E-09 5.35E-09 4.42E-09 4.40E-09
|
|
-1.9815E-01 5.8217E-02 1.7275E-01 1.7275E-01 5.4637E-01 6.2427E-01
|
|
9.7958E-01 9.7958E-01 1.2255E+00 1.2624E+00 1.6444E+00 1.6444E+00
|
|
Non-SCF case, kpt 25 ( 0.00000 0.42857 0.42857), residuals and eigenvalues=
|
|
6.97E-09 1.79E-09 4.23E-09 4.23E-09 2.77E-09 2.61E-09 4.85E-09 4.85E-09
|
|
7.83E-09 9.42E-09 1.44E-09 1.43E-09
|
|
-1.6025E-01 1.2195E-02 1.6406E-01 1.6406E-01 5.4975E-01 6.0036E-01
|
|
1.0052E+00 1.0052E+00 1.2392E+00 1.2652E+00 1.6200E+00 1.6200E+00
|
|
Non-SCF case, kpt 26 ( 0.00000 0.46429 0.46429), residuals and eigenvalues=
|
|
6.26E-10 2.08E-09 5.91E-09 5.91E-09 8.17E-09 4.79E-09 1.69E-09 1.69E-09
|
|
6.65E-10 7.72E-10 6.65E-09 6.65E-09
|
|
-1.1989E-01 -3.3209E-02 1.5881E-01 1.5881E-01 5.5646E-01 5.8137E-01
|
|
1.0220E+00 1.0220E+00 1.2504E+00 1.2639E+00 1.6022E+00 1.6022E+00
|
|
Non-SCF case, kpt 27 ( 0.00000 0.50000 0.50000), residuals and eigenvalues=
|
|
1.36E-14 1.01E-14 1.01E-14 1.29E-14 1.18E-14 1.78E-14 1.00E-14 1.59E-14
|
|
1.78E-14 1.72E-14 1.98E-13 8.46E-14
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
Non-SCF case, kpt 28 ( 0.03571 0.50000 0.53571), residuals and eigenvalues=
|
|
5.92E-09 5.92E-09 1.89E-09 1.89E-09 6.98E-09 6.98E-09 1.50E-09 1.50E-09
|
|
4.25E-09 4.25E-09 2.86E-09 2.86E-09
|
|
-7.6183E-02 -7.6183E-02 1.5293E-01 1.5293E-01 5.7428E-01 5.7428E-01
|
|
1.0245E+00 1.0245E+00 1.2543E+00 1.2543E+00 1.5880E+00 1.5880E+00
|
|
Non-SCF case, kpt 29 ( 0.07143 0.50000 0.57143), residuals and eigenvalues=
|
|
4.93E-10 4.93E-10 6.08E-10 6.08E-10 3.85E-10 3.85E-10 2.45E-09 2.45E-09
|
|
8.29E-09 8.29E-09 2.35E-09 2.35E-09
|
|
-7.2591E-02 -7.2591E-02 1.4159E-01 1.4159E-01 5.9543E-01 5.9543E-01
|
|
1.0139E+00 1.0139E+00 1.2423E+00 1.2423E+00 1.5707E+00 1.5707E+00
|
|
Non-SCF case, kpt 30 ( 0.10714 0.50000 0.60714), residuals and eigenvalues=
|
|
1.96E-09 1.96E-09 2.87E-09 2.87E-09 1.72E-09 1.72E-09 3.34E-09 3.34E-09
|
|
4.43E-09 4.43E-09 5.29E-09 5.29E-09
|
|
-6.6929E-02 -6.6929E-02 1.2563E-01 1.2563E-01 6.2770E-01 6.2770E-01
|
|
9.9476E-01 9.9476E-01 1.2262E+00 1.2262E+00 1.5529E+00 1.5529E+00
|
|
Non-SCF case, kpt 31 ( 0.14286 0.50000 0.64286), residuals and eigenvalues=
|
|
6.42E-09 6.42E-09 9.85E-10 9.85E-10 6.00E-09 6.00E-09 3.89E-09 3.89E-09
|
|
5.42E-09 5.42E-09 1.10E-08 1.10E-08
|
|
-5.9794E-02 -5.9794E-02 1.0806E-01 1.0806E-01 6.6796E-01 6.6796E-01
|
|
9.6622E-01 9.6622E-01 1.2103E+00 1.2103E+00 1.5388E+00 1.5388E+00
|
|
Non-SCF case, kpt 32 ( 0.17857 0.50000 0.67857), residuals and eigenvalues=
|
|
8.50E-10 8.50E-10 1.72E-09 1.72E-09 1.53E-09 1.53E-09 1.25E-09 1.25E-09
|
|
5.04E-09 5.04E-09 1.34E-09 1.34E-09
|
|
-5.2283E-02 -5.2283E-02 9.1881E-02 9.1881E-02 7.1289E-01 7.1289E-01
|
|
9.2941E-01 9.2941E-01 1.1981E+00 1.1981E+00 1.5292E+00 1.5292E+00
|
|
Non-SCF case, kpt 33 ( 0.21429 0.50000 0.71429), residuals and eigenvalues=
|
|
2.37E-09 2.37E-09 7.72E-10 7.72E-10 5.97E-09 5.97E-09 7.22E-09 7.22E-09
|
|
6.90E-09 6.90E-09 4.45E-09 4.45E-09
|
|
-4.6203E-02 -4.6203E-02 8.0150E-02 8.0150E-02 7.5739E-01 7.5739E-01
|
|
8.8927E-01 8.8927E-01 1.1908E+00 1.1908E+00 1.5237E+00 1.5237E+00
|
|
Non-SCF case, kpt 34 ( 0.25000 0.50000 0.75000), residuals and eigenvalues=
|
|
3.58E-09 3.58E-09 1.57E-09 1.57E-09 4.37E-09 4.37E-09 3.37E-09 3.37E-09
|
|
1.08E-09 1.08E-09 4.90E-09 4.90E-09
|
|
-4.3794E-02 -4.3794E-02 7.5777E-02 7.5777E-02 7.8270E-01 7.8270E-01
|
|
8.6526E-01 8.6526E-01 1.1883E+00 1.1883E+00 1.5220E+00 1.5220E+00
|
|
Non-SCF case, kpt 35 ( 0.27500 0.47500 0.75000), residuals and eigenvalues=
|
|
4.50E-09 1.84E-09 2.26E-09 9.17E-10 8.70E-10 3.47E-10 2.00E-09 3.62E-09
|
|
1.23E-09 2.79E-09 5.40E-09 7.36E-09
|
|
-5.7103E-02 -3.5037E-02 6.2273E-02 9.7759E-02 7.4556E-01 7.9210E-01
|
|
8.7511E-01 8.8434E-01 1.1639E+00 1.2121E+00 1.4923E+00 1.5501E+00
|
|
Non-SCF case, kpt 36 ( 0.30000 0.45000 0.75000), residuals and eigenvalues=
|
|
2.92E-09 6.50E-10 9.10E-10 4.20E-09 3.83E-09 2.10E-09 2.58E-10 1.11E-09
|
|
1.67E-09 4.24E-09 2.74E-09 4.42E-09
|
|
-6.7472E-02 -3.4331E-02 5.1496E-02 1.2873E-01 6.9339E-01 7.9534E-01
|
|
8.9238E-01 9.2016E-01 1.1386E+00 1.2360E+00 1.4550E+00 1.5821E+00
|
|
Non-SCF case, kpt 37 ( 0.32500 0.42500 0.75000), residuals and eigenvalues=
|
|
1.58E-09 2.62E-10 4.80E-09 3.54E-09 4.12E-10 7.23E-10 9.53E-09 7.89E-09
|
|
1.52E-09 3.37E-09 5.97E-09 1.72E-08
|
|
-7.4891E-02 -3.6329E-02 4.3651E-02 1.6008E-01 6.4646E-01 7.9541E-01
|
|
9.1216E-01 9.5375E-01 1.1149E+00 1.2599E+00 1.4138E+00 1.6150E+00
|
|
Non-SCF case, kpt 38 ( 0.35000 0.40000 0.75000), residuals and eigenvalues=
|
|
8.40E-10 6.94E-09 1.80E-09 6.65E-09 1.83E-09 8.02E-09 4.80E-09 3.33E-09
|
|
5.13E-09 5.82E-09 6.01E-09 9.92E-08
|
|
-7.9346E-02 -3.8256E-02 3.8892E-02 1.8390E-01 6.1334E-01 7.9471E-01
|
|
9.2852E-01 9.7775E-01 1.0968E+00 1.2840E+00 1.3751E+00 1.6429E+00
|
|
Non-SCF case, kpt 39 ( 0.37500 0.37500 0.75000), residuals and eigenvalues=
|
|
6.65E-10 2.37E-09 2.22E-09 9.62E-09 1.97E-09 3.93E-09 2.58E-09 2.23E-09
|
|
2.45E-09 6.49E-09 3.14E-09 6.12E-09
|
|
-8.0832E-02 -3.8998E-02 3.7294E-02 1.9294E-01 6.0120E-01 7.9437E-01
|
|
9.3512E-01 9.8653E-01 1.0897E+00 1.2989E+00 1.3543E+00 1.6548E+00
|
|
Non-SCF case, kpt 40 ( 0.38889 0.38889 0.72222), residuals and eigenvalues=
|
|
1.70E-09 9.37E-09 9.72E-10 4.46E-10 5.35E-09 1.96E-09 4.86E-09 5.92E-09
|
|
6.51E-09 1.08E-09 3.97E-09 2.85E-08
|
|
-9.6816E-02 -3.4195E-02 4.3832E-02 2.0188E-01 6.0991E-01 8.3302E-01
|
|
9.1374E-01 9.7104E-01 1.0716E+00 1.3036E+00 1.3303E+00 1.6411E+00
|
|
Non-SCF case, kpt 41 ( 0.40278 0.40278 0.69444), residuals and eigenvalues=
|
|
5.90E-09 3.84E-10 3.29E-09 7.38E-10 1.55E-09 2.93E-09 1.38E-09 4.59E-10
|
|
7.89E-09 2.50E-09 1.75E-09 1.86E-08
|
|
-1.1584E-01 -4.4611E-02 7.4582E-02 2.1312E-01 6.2112E-01 8.7225E-01
|
|
8.8543E-01 9.4100E-01 1.0683E+00 1.3056E+00 1.3168E+00 1.6030E+00
|
|
Non-SCF case, kpt 42 ( 0.41667 0.41667 0.66667), residuals and eigenvalues=
|
|
4.95E-10 8.31E-09 3.06E-09 7.65E-09 1.33E-09 1.51E-09 5.23E-10 2.42E-10
|
|
1.55E-09 3.92E-09 6.91E-09 4.12E-09
|
|
-1.3328E-01 -5.9974E-02 1.1426E-01 2.2623E-01 6.3467E-01 8.5246E-01
|
|
9.0290E-01 9.0979E-01 1.0755E+00 1.3055E+00 1.3126E+00 1.5493E+00
|
|
Non-SCF case, kpt 43 ( 0.43056 0.43056 0.63889), residuals and eigenvalues=
|
|
9.42E-09 2.88E-09 9.47E-10 5.47E-09 6.20E-09 9.54E-09 3.22E-09 9.12E-09
|
|
3.24E-09 8.62E-09 9.80E-09 1.51E-08
|
|
-1.4837E-01 -7.4918E-02 1.5594E-01 2.4058E-01 6.5012E-01 8.1760E-01
|
|
8.6418E-01 9.3967E-01 1.0911E+00 1.3037E+00 1.3157E+00 1.4923E+00
|
|
Non-SCF case, kpt 44 ( 0.44444 0.44444 0.61111), residuals and eigenvalues=
|
|
4.07E-09 9.80E-09 4.87E-10 2.75E-09 2.75E-09 3.46E-09 7.93E-10 2.03E-09
|
|
2.61E-09 3.88E-09 1.62E-09 9.03E-09
|
|
-1.6085E-01 -8.7878E-02 1.9660E-01 2.5535E-01 6.6670E-01 7.8372E-01
|
|
8.2633E-01 9.5967E-01 1.1153E+00 1.3011E+00 1.3238E+00 1.4404E+00
|
|
Non-SCF case, kpt 45 ( 0.45833 0.45833 0.58333), residuals and eigenvalues=
|
|
1.38E-09 1.89E-09 5.77E-10 8.41E-10 9.10E-10 6.92E-09 4.39E-09 7.94E-09
|
|
1.99E-09 2.25E-09 2.41E-09 1.82E-09
|
|
-1.7063E-01 -9.8273E-02 2.3369E-01 2.6938E-01 6.8308E-01 7.5351E-01
|
|
7.9233E-01 9.6879E-01 1.1449E+00 1.2983E+00 1.3344E+00 1.3990E+00
|
|
Non-SCF case, kpt 46 ( 0.47222 0.47222 0.55556), residuals and eigenvalues=
|
|
5.32E-09 2.83E-09 4.86E-09 2.44E-09 1.73E-09 5.95E-09 6.29E-10 2.33E-09
|
|
2.05E-09 2.75E-09 2.89E-09 3.48E-09
|
|
-1.7764E-01 -1.0583E-01 2.6425E-01 2.8120E-01 6.9712E-01 7.2948E-01
|
|
7.6506E-01 9.7021E-01 1.1732E+00 1.2957E+00 1.3451E+00 1.3717E+00
|
|
Non-SCF case, kpt 47 ( 0.48611 0.48611 0.52778), residuals and eigenvalues=
|
|
1.56E-09 3.38E-09 7.43E-09 2.36E-09 2.17E-09 2.15E-09 3.08E-10 1.30E-09
|
|
2.18E-09 1.21E-09 6.18E-09 1.56E-09
|
|
-1.8185E-01 -1.1042E-01 2.8477E-01 2.8921E-01 7.0599E-01 7.1390E-01
|
|
7.4800E-01 9.6837E-01 1.1928E+00 1.2935E+00 1.3531E+00 1.3590E+00
|
|
Non-SCF case, kpt 48 ( 0.50000 0.50000 0.50000), residuals and eigenvalues=
|
|
1.13E-14 1.24E-14 1.17E-14 1.21E-14 1.16E-14 1.08E-14 1.87E-14 2.56E-14
|
|
2.06E-14 1.76E-14 2.33E-14 1.87E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
Non-SCF case, kpt 49 ( 0.47500 0.50000 0.52500), residuals and eigenvalues=
|
|
1.38E-09 3.84E-09 2.00E-09 2.15E-09 2.18E-09 3.76E-09 5.68E-10 1.62E-09
|
|
3.12E-09 1.46E-09 8.53E-09 1.22E-09
|
|
-1.8174E-01 -1.1029E-01 2.8425E-01 2.8893E-01 7.0628E-01 7.1372E-01
|
|
7.4854E-01 9.6846E-01 1.1923E+00 1.2935E+00 1.3533E+00 1.3589E+00
|
|
Non-SCF case, kpt 50 ( 0.45000 0.50000 0.55000), residuals and eigenvalues=
|
|
5.80E-09 3.30E-09 1.18E-09 2.70E-09 6.27E-10 2.07E-09 2.92E-09 2.07E-09
|
|
2.86E-09 4.24E-09 9.62E-09 6.42E-09
|
|
-1.7719E-01 -1.0535E-01 2.6287E-01 2.7958E-01 7.0106E-01 7.2361E-01
|
|
7.6955E-01 9.7039E-01 1.1707E+00 1.2954E+00 1.3491E+00 1.3692E+00
|
|
Non-SCF case, kpt 51 ( 0.42500 0.50000 0.57500), residuals and eigenvalues=
|
|
1.34E-09 2.29E-09 5.68E-09 3.36E-10 8.59E-10 7.09E-09 1.02E-09 6.61E-09
|
|
3.39E-09 2.78E-09 9.56E-09 2.42E-09
|
|
-1.6962E-01 -9.7192E-02 2.3244E-01 2.6421E-01 6.9608E-01 7.3273E-01
|
|
8.0582E-01 9.6938E-01 1.1382E+00 1.2955E+00 1.3496E+00 1.3911E+00
|
|
Non-SCF case, kpt 52 ( 0.40000 0.50000 0.60000), residuals and eigenvalues=
|
|
5.14E-09 9.48E-10 8.13E-10 8.02E-10 5.91E-09 5.79E-10 4.21E-09 3.30E-09
|
|
3.27E-09 8.26E-09 8.89E-09 9.49E-09
|
|
-1.5907E-01 -8.5994E-02 1.9726E-01 2.4338E-01 6.9426E-01 7.4214E-01
|
|
8.5001E-01 9.6294E-01 1.1008E+00 1.2922E+00 1.3568E+00 1.4257E+00
|
|
Non-SCF case, kpt 53 ( 0.37500 0.50000 0.62500), residuals and eigenvalues=
|
|
4.44E-10 2.99E-09 8.54E-09 1.79E-09 4.32E-09 1.47E-09 1.48E-09 5.06E-09
|
|
2.02E-09 9.55E-09 1.31E-09 2.58E-09
|
|
-1.4560E-01 -7.2066E-02 1.6049E-01 2.1807E-01 6.9742E-01 7.5280E-01
|
|
8.9287E-01 9.5085E-01 1.0673E+00 1.2852E+00 1.3705E+00 1.4696E+00
|
|
Non-SCF case, kpt 54 ( 0.35000 0.50000 0.65000), residuals and eigenvalues=
|
|
1.84E-09 6.16E-09 3.76E-10 5.61E-09 4.38E-09 3.75E-09 3.58E-09 2.33E-09
|
|
2.49E-09 9.64E-10 2.50E-09 3.79E-09
|
|
-1.2930E-01 -5.6048E-02 1.2456E-01 1.8960E-01 7.0622E-01 7.6479E-01
|
|
9.1804E-01 9.3449E-01 1.0535E+00 1.2748E+00 1.3904E+00 1.5156E+00
|
|
Non-SCF case, kpt 55 ( 0.32500 0.50000 0.67500), residuals and eigenvalues=
|
|
4.55E-09 1.66E-09 1.33E-09 2.53E-09 1.28E-09 8.49E-09 7.91E-09 6.87E-09
|
|
2.97E-09 1.90E-09 7.28E-09 1.54E-09
|
|
-1.1035E-01 -3.9479E-02 9.2018E-02 1.5945E-01 7.2048E-01 7.7753E-01
|
|
9.1049E-01 9.1564E-01 1.0739E+00 1.2606E+00 1.4163E+00 1.5524E+00
|
|
Non-SCF case, kpt 56 ( 0.30000 0.50000 0.70000), residuals and eigenvalues=
|
|
8.45E-09 5.15E-09 5.69E-10 6.53E-09 3.55E-09 1.63E-09 4.45E-09 6.14E-09
|
|
2.60E-09 1.75E-09 3.48E-09 4.04E-09
|
|
-8.9081E-02 -2.6732E-02 6.7775E-02 1.2913E-01 7.3942E-01 7.8913E-01
|
|
8.8647E-01 8.9610E-01 1.1124E+00 1.2420E+00 1.4480E+00 1.5665E+00
|
|
Non-SCF case, kpt 57 ( 0.27500 0.50000 0.72500), residuals and eigenvalues=
|
|
6.81E-09 5.96E-09 2.24E-09 4.21E-10 9.23E-10 3.85E-09 2.59E-09 4.57E-09
|
|
1.73E-09 1.58E-09 5.38E-09 9.46E-09
|
|
-6.6244E-02 -2.7397E-02 6.1613E-02 1.0034E-01 7.6145E-01 7.9373E-01
|
|
8.6684E-01 8.7801E-01 1.1526E+00 1.2181E+00 1.4844E+00 1.5532E+00
|
|
Non-SCF case, kpt 58 ( 0.25000 0.50000 0.75000), residuals and eigenvalues=
|
|
3.58E-09 3.58E-09 1.57E-09 1.57E-09 4.37E-09 4.37E-09 3.37E-09 3.37E-09
|
|
1.08E-09 1.08E-09 4.90E-09 4.90E-09
|
|
-4.3794E-02 -4.3794E-02 7.5777E-02 7.5777E-02 7.8270E-01 7.8270E-01
|
|
8.6526E-01 8.6526E-01 1.1883E+00 1.1883E+00 1.5220E+00 1.5220E+00
|
|
Non-SCF case, kpt 59 ( 0.28571 0.50000 0.78571), residuals and eigenvalues=
|
|
2.37E-09 2.37E-09 7.72E-10 7.72E-10 5.97E-09 5.97E-09 7.22E-09 7.22E-09
|
|
6.90E-09 6.90E-09 4.45E-09 4.45E-09
|
|
-4.6203E-02 -4.6203E-02 8.0150E-02 8.0150E-02 7.5739E-01 7.5739E-01
|
|
8.8927E-01 8.8927E-01 1.1908E+00 1.1908E+00 1.5237E+00 1.5237E+00
|
|
Non-SCF case, kpt 60 ( 0.32143 0.50000 0.82143), residuals and eigenvalues=
|
|
8.50E-10 8.50E-10 1.72E-09 1.72E-09 1.53E-09 1.53E-09 1.25E-09 1.25E-09
|
|
5.04E-09 5.04E-09 1.34E-09 1.34E-09
|
|
-5.2283E-02 -5.2283E-02 9.1881E-02 9.1881E-02 7.1289E-01 7.1289E-01
|
|
9.2941E-01 9.2941E-01 1.1981E+00 1.1981E+00 1.5292E+00 1.5292E+00
|
|
Non-SCF case, kpt 61 ( 0.35714 0.50000 0.85714), residuals and eigenvalues=
|
|
6.42E-09 6.42E-09 9.85E-10 9.85E-10 6.00E-09 6.00E-09 3.89E-09 3.89E-09
|
|
5.42E-09 5.42E-09 1.10E-08 1.10E-08
|
|
-5.9794E-02 -5.9794E-02 1.0806E-01 1.0806E-01 6.6796E-01 6.6796E-01
|
|
9.6622E-01 9.6622E-01 1.2103E+00 1.2103E+00 1.5388E+00 1.5388E+00
|
|
Non-SCF case, kpt 62 ( 0.39286 0.50000 0.89286), residuals and eigenvalues=
|
|
1.96E-09 1.96E-09 2.87E-09 2.87E-09 1.72E-09 1.72E-09 3.34E-09 3.34E-09
|
|
4.43E-09 4.43E-09 5.29E-09 5.29E-09
|
|
-6.6929E-02 -6.6929E-02 1.2563E-01 1.2563E-01 6.2770E-01 6.2770E-01
|
|
9.9476E-01 9.9476E-01 1.2262E+00 1.2262E+00 1.5529E+00 1.5529E+00
|
|
Non-SCF case, kpt 63 ( 0.42857 0.50000 0.92857), residuals and eigenvalues=
|
|
4.93E-10 4.93E-10 6.08E-10 6.08E-10 3.85E-10 3.85E-10 2.45E-09 2.45E-09
|
|
8.29E-09 8.29E-09 2.35E-09 2.35E-09
|
|
-7.2591E-02 -7.2591E-02 1.4159E-01 1.4159E-01 5.9543E-01 5.9543E-01
|
|
1.0139E+00 1.0139E+00 1.2423E+00 1.2423E+00 1.5707E+00 1.5707E+00
|
|
Non-SCF case, kpt 64 ( 0.46429 0.50000 0.96429), residuals and eigenvalues=
|
|
5.92E-09 5.92E-09 1.89E-09 1.89E-09 6.98E-09 6.98E-09 1.50E-09 1.50E-09
|
|
4.25E-09 4.25E-09 2.86E-09 2.86E-09
|
|
-7.6183E-02 -7.6183E-02 1.5293E-01 1.5293E-01 5.7428E-01 5.7428E-01
|
|
1.0245E+00 1.0245E+00 1.2543E+00 1.2543E+00 1.5880E+00 1.5880E+00
|
|
Non-SCF case, kpt 65 ( 0.50000 0.50000 1.00000), residuals and eigenvalues=
|
|
1.05E-14 1.18E-14 1.51E-14 1.20E-14 1.04E-14 1.79E-14 1.79E-14 1.45E-14
|
|
1.71E-14 1.84E-14 2.41E-13 1.48E-13
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
Non-SCF case, kpt 66 ( 0.47500 0.47500 0.95000), residuals and eigenvalues=
|
|
1.67E-09 8.09E-09 3.14E-09 7.91E-09 3.39E-09 1.77E-09 5.50E-09 9.45E-09
|
|
4.98E-09 3.01E-09 4.30E-09 9.33E-09
|
|
-7.6557E-02 -7.5866E-02 1.4764E-01 1.5854E-01 5.6826E-01 5.7985E-01
|
|
1.0235E+00 1.0258E+00 1.2480E+00 1.2610E+00 1.5734E+00 1.6036E+00
|
|
Non-SCF case, kpt 67 ( 0.45000 0.45000 0.90000), residuals and eigenvalues=
|
|
2.95E-09 7.32E-09 5.35E-09 3.95E-09 1.32E-09 1.85E-09 6.01E-09 4.16E-09
|
|
3.62E-09 4.73E-09 5.90E-09 2.78E-08
|
|
-7.4301E-02 -7.1239E-02 1.2294E-01 1.6298E-01 5.7244E-01 6.1544E-01
|
|
1.0108E+00 1.0199E+00 1.2195E+00 1.2672E+00 1.5238E+00 1.6223E+00
|
|
Non-SCF case, kpt 68 ( 0.42500 0.42500 0.85000), residuals and eigenvalues=
|
|
1.27E-09 3.16E-09 8.46E-09 1.33E-09 4.97E-09 1.96E-09 5.61E-10 3.23E-09
|
|
4.86E-09 4.46E-09 2.68E-09 1.45E-07
|
|
-7.1796E-02 -6.3539E-02 9.0604E-02 1.7027E-01 5.7937E-01 6.6681E-01
|
|
9.9079E-01 1.0108E+00 1.1801E+00 1.2764E+00 1.4664E+00 1.6419E+00
|
|
Non-SCF case, kpt 69 ( 0.40000 0.40000 0.80000), residuals and eigenvalues=
|
|
4.81E-09 9.16E-10 1.87E-09 3.96E-09 4.96E-09 3.47E-10 1.26E-09 9.12E-09
|
|
6.04E-09 8.24E-09 5.50E-09 5.95E-08
|
|
-7.2000E-02 -5.2784E-02 5.8953E-02 1.8032E-01 5.8899E-01 7.2795E-01
|
|
9.6500E-01 9.9942E-01 1.1356E+00 1.2875E+00 1.4089E+00 1.6539E+00
|
|
Non-SCF case, kpt 70 ( 0.37500 0.37500 0.75000), residuals and eigenvalues=
|
|
6.65E-10 2.37E-09 2.22E-09 9.62E-09 1.97E-09 3.93E-09 2.58E-09 2.23E-09
|
|
2.45E-09 6.49E-09 3.14E-09 6.12E-09
|
|
-8.0832E-02 -3.8998E-02 3.7294E-02 1.9294E-01 6.0120E-01 7.9437E-01
|
|
9.3512E-01 9.8653E-01 1.0897E+00 1.2989E+00 1.3543E+00 1.6548E+00
|
|
Non-SCF case, kpt 71 ( 0.35000 0.35000 0.70000), residuals and eigenvalues=
|
|
2.14E-09 2.18E-09 7.13E-10 5.23E-10 4.30E-09 1.62E-09 4.17E-09 3.00E-09
|
|
2.26E-09 2.13E-09 1.32E-09 4.75E-09
|
|
-1.0291E-01 -2.2214E-02 3.2169E-02 2.0791E-01 6.1581E-01 8.6179E-01
|
|
9.0267E-01 9.7285E-01 1.0455E+00 1.3040E+00 1.3092E+00 1.6470E+00
|
|
Non-SCF case, kpt 72 ( 0.32500 0.32500 0.65000), residuals and eigenvalues=
|
|
5.33E-09 4.40E-09 3.19E-09 1.19E-09 1.92E-09 5.83E-09 4.96E-09 5.60E-09
|
|
5.15E-09 6.37E-10 2.18E-09 7.00E-09
|
|
-1.3445E-01 -2.4700E-03 4.0892E-02 2.2490E-01 6.3254E-01 8.6893E-01
|
|
9.2093E-01 9.5902E-01 1.0103E+00 1.2588E+00 1.3170E+00 1.6355E+00
|
|
Non-SCF case, kpt 73 ( 0.30000 0.30000 0.60000), residuals and eigenvalues=
|
|
1.87E-09 3.44E-09 5.99E-09 8.19E-09 2.04E-09 3.78E-09 2.25E-09 2.07E-09
|
|
4.14E-09 7.05E-09 5.25E-09 2.68E-07
|
|
-1.6940E-01 2.0171E-02 5.8011E-02 2.4350E-01 6.5090E-01 8.3498E-01
|
|
9.3055E-01 9.4555E-01 1.0226E+00 1.2194E+00 1.3208E+00 1.6253E+00
|
|
Non-SCF case, kpt 74 ( 0.27500 0.27500 0.55000), residuals and eigenvalues=
|
|
9.96E-10 2.42E-09 4.22E-09 8.22E-10 7.19E-09 5.10E-09 5.64E-09 1.67E-09
|
|
8.22E-09 8.30E-09 4.49E-09 5.50E-07
|
|
-2.0437E-01 4.5648E-02 8.0479E-02 2.6324E-01 6.7011E-01 8.0175E-01
|
|
8.9796E-01 9.3309E-01 1.0717E+00 1.1866E+00 1.3196E+00 1.6202E+00
|
|
Non-SCF case, kpt 75 ( 0.25000 0.25000 0.50000), residuals and eigenvalues=
|
|
5.35E-10 1.18E-09 2.19E-09 2.45E-09 9.22E-09 9.40E-09 3.11E-09 1.67E-09
|
|
8.33E-09 8.17E-09 3.46E-09 5.22E-06
|
|
-2.3780E-01 7.3854E-02 1.0683E-01 2.8354E-01 6.8893E-01 7.6988E-01
|
|
8.6080E-01 9.2245E-01 1.1158E+00 1.1609E+00 1.3129E+00 1.6208E+00
|
|
Non-SCF case, kpt 76 ( 0.22500 0.22500 0.45000), residuals and eigenvalues=
|
|
5.11E-10 3.80E-09 9.78E-10 4.01E-09 7.53E-09 3.16E-10 3.15E-09 7.43E-10
|
|
5.00E-09 7.90E-10 2.88E-09 1.76E-04
|
|
-2.6890E-01 1.0468E-01 1.3628E-01 3.0376E-01 7.0547E-01 7.3996E-01
|
|
8.2456E-01 9.1478E-01 1.1430E+00 1.1468E+00 1.3009E+00 1.6222E+00
|
|
Non-SCF case, kpt 77 ( 0.20000 0.20000 0.40000), residuals and eigenvalues=
|
|
2.31E-09 2.32E-09 7.37E-09 3.93E-09 3.50E-09 4.87E-09 1.38E-09 3.54E-09
|
|
1.34E-09 2.23E-09 2.76E-09 1.59E-04
|
|
-2.9724E-01 1.3796E-01 1.6823E-01 3.2318E-01 7.1236E-01 7.1715E-01
|
|
7.9010E-01 9.1128E-01 1.1336E+00 1.1633E+00 1.2853E+00 1.6122E+00
|
|
Non-SCF case, kpt 78 ( 0.17500 0.17500 0.35000), residuals and eigenvalues=
|
|
1.29E-09 2.06E-09 6.79E-09 3.29E-09 2.57E-09 4.63E-10 6.25E-09 2.35E-09
|
|
9.10E-09 7.28E-09 1.61E-09 9.96E-05
|
|
-3.2256E-01 1.7345E-01 2.0216E-01 3.4114E-01 6.8741E-01 7.2144E-01
|
|
7.5763E-01 9.1257E-01 1.1333E+00 1.1675E+00 1.2691E+00 1.5839E+00
|
|
Non-SCF case, kpt 79 ( 0.15000 0.15000 0.30000), residuals and eigenvalues=
|
|
9.51E-09 1.00E-09 1.83E-09 2.37E-09 3.70E-09 5.64E-09 1.74E-09 1.64E-09
|
|
5.49E-09 1.32E-09 5.18E-09 1.77E-05
|
|
-3.4471E-01 2.1081E-01 2.3745E-01 3.5706E-01 6.6540E-01 7.1693E-01
|
|
7.2706E-01 9.1737E-01 1.1425E+00 1.1626E+00 1.2567E+00 1.5444E+00
|
|
Non-SCF case, kpt 80 ( 0.12500 0.12500 0.25000), residuals and eigenvalues=
|
|
6.61E-09 4.82E-10 1.21E-09 1.45E-09 4.85E-09 2.89E-09 7.00E-10 6.48E-10
|
|
2.70E-09 3.58E-09 6.00E-09 3.16E-05
|
|
-3.6358E-01 2.4955E-01 2.7333E-01 3.7052E-01 6.4649E-01 6.9826E-01
|
|
7.0395E-01 9.2258E-01 1.1519E+00 1.1616E+00 1.2532E+00 1.5041E+00
|
|
Non-SCF case, kpt 81 ( 0.10000 0.10000 0.20000), residuals and eigenvalues=
|
|
2.11E-09 4.78E-09 5.96E-09 6.31E-09 1.22E-09 2.12E-09 3.12E-09 6.69E-09
|
|
1.47E-09 8.87E-09 4.00E-09 9.12E-05
|
|
-3.7909E-01 2.8886E-01 3.0874E-01 3.8132E-01 6.3083E-01 6.7121E-01
|
|
6.8398E-01 9.2530E-01 1.1380E+00 1.1906E+00 1.2621E+00 1.4683E+00
|
|
Non-SCF case, kpt 82 ( 0.07500 0.07500 0.15000), residuals and eigenvalues=
|
|
4.73E-09 1.64E-09 1.82E-09 1.57E-09 4.00E-09 1.50E-09 9.50E-09 4.12E-09
|
|
3.12E-09 2.55E-09 1.59E-08 2.42E-04
|
|
-3.9119E-01 3.2732E-01 3.4213E-01 3.8946E-01 6.1855E-01 6.4623E-01
|
|
6.5924E-01 9.2480E-01 1.1235E+00 1.2291E+00 1.2844E+00 1.4395E+00
|
|
Non-SCF case, kpt 83 ( 0.05000 0.05000 0.10000), residuals and eigenvalues=
|
|
7.55E-09 7.58E-09 4.47E-09 4.28E-09 4.54E-09 4.91E-09 2.57E-09 6.66E-09
|
|
2.72E-09 2.51E-09 5.48E-08 4.09E-04
|
|
-3.9986E-01 3.6233E-01 3.7104E-01 3.9506E-01 6.0971E-01 6.2449E-01
|
|
6.3315E-01 9.2244E-01 1.1109E+00 1.2768E+00 1.3174E+00 1.4190E+00
|
|
Non-SCF case, kpt 84 ( 0.02500 0.02500 0.05000), residuals and eigenvalues=
|
|
3.83E-10 1.46E-09 6.19E-09 8.37E-09 4.81E-09 2.77E-09 2.95E-10 9.33E-09
|
|
1.26E-09 9.47E-09 4.56E-08 1.28E-04
|
|
-4.0507E-01 3.8895E-01 3.9170E-01 3.9835E-01 6.0439E-01 6.0865E-01
|
|
6.1150E-01 9.2014E-01 1.1023E+00 1.3329E+00 1.3568E+00 1.4066E+00
|
|
Non-SCF case, kpt 85 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.36E-15 7.49E-15 1.62E-14 8.30E-15 1.61E-14 1.28E-14 8.27E-15 1.03E-14
|
|
1.28E-14 9.47E-09 4.22E-06 3.31E-14
|
|
-4.0681E-01 3.9943E-01 3.9943E-01 3.9943E-01 6.0260E-01 6.0260E-01
|
|
6.0260E-01 9.1923E-01 1.0993E+00 1.3925E+00 1.3925E+00 1.4021E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 42, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.991E-09, diffor: 0.000E+00, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 33.223E-10; max= 99.913E-10
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
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cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS42_EIG
|
|
Eigenvalues (hartree) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.4583 0.0000 0.0000 (reduced coord)
|
|
-0.20096 -0.09127 0.29321 0.29321 0.70843 0.70843 0.74185 0.96702
|
|
1.19516 1.29724 1.34469 1.34469
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.4167 0.0000 0.0000 (reduced coord)
|
|
-0.23215 -0.05117 0.29666 0.29666 0.70803 0.70803 0.73925 0.96619
|
|
1.18491 1.30786 1.31699 1.31699
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.3750 0.0000 0.0000 (reduced coord)
|
|
-0.26362 -0.00497 0.30236 0.30236 0.70660 0.70660 0.73482 0.96426
|
|
1.17398 1.28440 1.28440 1.31881
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.3333 0.0000 0.0000 (reduced coord)
|
|
-0.29285 0.04456 0.31026 0.31026 0.70313 0.70313 0.72835 0.96070
|
|
1.16513 1.25499 1.25499 1.32638
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.2917 0.0000 0.0000 (reduced coord)
|
|
-0.31913 0.09634 0.32023 0.32023 0.69648 0.69648 0.71960 0.95540
|
|
1.15876 1.23360 1.23360 1.32981
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.34215 0.14960 0.33207 0.33207 0.68591 0.68591 0.70811 0.94864
|
|
1.15338 1.22307 1.22307 1.33090
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.2083 0.0000 0.0000 (reduced coord)
|
|
-0.36179 0.20345 0.34542 0.34542 0.67142 0.67142 0.69347 0.94124
|
|
1.14641 1.22472 1.22472 1.33380
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.1667 0.0000 0.0000 (reduced coord)
|
|
-0.37794 0.25665 0.35971 0.35971 0.65401 0.65401 0.67537 0.93406
|
|
1.13615 1.23859 1.23859 1.34235
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.1250 0.0000 0.0000 (reduced coord)
|
|
-0.39054 0.30738 0.37401 0.37401 0.63566 0.63566 0.65402 0.92786
|
|
1.12345 1.26392 1.26392 1.35757
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.0833 0.0000 0.0000 (reduced coord)
|
|
-0.39957 0.35250 0.38681 0.38681 0.61898 0.61898 0.63109 0.92314
|
|
1.11119 1.29954 1.29954 1.37695
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.0417 0.0000 0.0000 (reduced coord)
|
|
-0.40500 0.38623 0.39601 0.39601 0.60702 0.60702 0.61115 0.92022
|
|
1.10244 1.34421 1.34421 1.39459
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39254 1.40208
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0357 0.0357 (reduced coord)
|
|
-0.40504 0.39166 0.39166 0.39526 0.60120 0.61187 0.61187 0.92005
|
|
1.10241 1.31803 1.39479 1.40625
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0714 0.0714 (reduced coord)
|
|
-0.39972 0.37185 0.37185 0.38311 0.59708 0.63616 0.63616 0.92075
|
|
1.11150 1.24468 1.40151 1.41874
|
|
kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1071 0.1071 (reduced coord)
|
|
-0.39087 0.34595 0.34595 0.36379 0.59080 0.66944 0.66944 0.91582
|
|
1.12576 1.18552 1.41271 1.43943
|
|
kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1429 0.1429 (reduced coord)
|
|
-0.37851 0.31807 0.31807 0.33835 0.58310 0.70755 0.70755 0.89756
|
|
1.14401 1.14872 1.42839 1.46806
|
|
kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1786 0.1786 (reduced coord)
|
|
-0.36268 0.29040 0.29040 0.30776 0.57471 0.74806 0.74806 0.86323
|
|
1.13649 1.16481 1.44856 1.50409
|
|
kpt# 19, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2143 0.2143 (reduced coord)
|
|
-0.34340 0.26418 0.26418 0.27286 0.56639 0.78959 0.78959 0.81893
|
|
1.14178 1.18656 1.47322 1.54648
|
|
kpt# 20, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2500 0.2500 (reduced coord)
|
|
-0.32074 0.23439 0.24013 0.24013 0.55883 0.77230 0.83118 0.83118
|
|
1.15607 1.20780 1.50235 1.59288
|
|
kpt# 21, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2857 0.2857 (reduced coord)
|
|
-0.29478 0.19299 0.21870 0.21870 0.55259 0.72794 0.87201 0.87201
|
|
1.17387 1.22702 1.63752 1.63752
|
|
kpt# 22, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3214 0.3214 (reduced coord)
|
|
-0.26560 0.14937 0.20020 0.20020 0.54817 0.68804 0.91119 0.91119
|
|
1.19230 1.24303 1.66666 1.66666
|
|
kpt# 23, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3571 0.3571 (reduced coord)
|
|
-0.23334 0.10419 0.18484 0.18484 0.54597 0.65343 0.94756 0.94756
|
|
1.20976 1.25498 1.66578 1.66578
|
|
kpt# 24, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3929 0.3929 (reduced coord)
|
|
-0.19815 0.05822 0.17275 0.17275 0.54637 0.62427 0.97958 0.97958
|
|
1.22554 1.26235 1.64442 1.64442
|
|
kpt# 25, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4286 0.4286 (reduced coord)
|
|
-0.16025 0.01220 0.16406 0.16406 0.54975 0.60036 1.00520 1.00520
|
|
1.23922 1.26521 1.62001 1.62001
|
|
kpt# 26, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4643 0.4643 (reduced coord)
|
|
-0.11989 -0.03321 0.15881 0.15881 0.55646 0.58137 1.02199 1.02199
|
|
1.25042 1.26387 1.60221 1.60221
|
|
kpt# 27, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
kpt# 28, nband= 12, wtk= 1.00000, kpt= 0.0357 0.5000 0.5357 (reduced coord)
|
|
-0.07618 -0.07618 0.15293 0.15293 0.57428 0.57428 1.02450 1.02450
|
|
1.25435 1.25435 1.58800 1.58800
|
|
kpt# 29, nband= 12, wtk= 1.00000, kpt= 0.0714 0.5000 0.5714 (reduced coord)
|
|
-0.07259 -0.07259 0.14159 0.14159 0.59543 0.59543 1.01387 1.01387
|
|
1.24231 1.24231 1.57072 1.57072
|
|
kpt# 30, nband= 12, wtk= 1.00000, kpt= 0.1071 0.5000 0.6071 (reduced coord)
|
|
-0.06693 -0.06693 0.12563 0.12563 0.62770 0.62770 0.99476 0.99476
|
|
1.22617 1.22617 1.55289 1.55289
|
|
kpt# 31, nband= 12, wtk= 1.00000, kpt= 0.1429 0.5000 0.6429 (reduced coord)
|
|
-0.05979 -0.05979 0.10806 0.10806 0.66796 0.66796 0.96622 0.96622
|
|
1.21033 1.21033 1.53876 1.53876
|
|
kpt# 32, nband= 12, wtk= 1.00000, kpt= 0.1786 0.5000 0.6786 (reduced coord)
|
|
-0.05228 -0.05228 0.09188 0.09188 0.71289 0.71289 0.92941 0.92941
|
|
1.19812 1.19812 1.52917 1.52917
|
|
kpt# 33, nband= 12, wtk= 1.00000, kpt= 0.2143 0.5000 0.7143 (reduced coord)
|
|
-0.04620 -0.04620 0.08015 0.08015 0.75739 0.75739 0.88927 0.88927
|
|
1.19077 1.19077 1.52372 1.52372
|
|
kpt# 34, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-0.04379 -0.04379 0.07578 0.07578 0.78270 0.78270 0.86526 0.86526
|
|
1.18834 1.18834 1.52196 1.52196
|
|
kpt# 35, nband= 12, wtk= 1.00000, kpt= 0.2750 0.4750 0.7500 (reduced coord)
|
|
-0.05710 -0.03504 0.06227 0.09776 0.74556 0.79210 0.87511 0.88434
|
|
1.16394 1.21206 1.49229 1.55007
|
|
kpt# 36, nband= 12, wtk= 1.00000, kpt= 0.3000 0.4500 0.7500 (reduced coord)
|
|
-0.06747 -0.03433 0.05150 0.12873 0.69339 0.79534 0.89238 0.92016
|
|
1.13861 1.23598 1.45503 1.58207
|
|
kpt# 37, nband= 12, wtk= 1.00000, kpt= 0.3250 0.4250 0.7500 (reduced coord)
|
|
-0.07489 -0.03633 0.04365 0.16008 0.64646 0.79541 0.91216 0.95375
|
|
1.11493 1.25993 1.41383 1.61499
|
|
kpt# 38, nband= 12, wtk= 1.00000, kpt= 0.3500 0.4000 0.7500 (reduced coord)
|
|
-0.07935 -0.03826 0.03889 0.18390 0.61334 0.79471 0.92852 0.97775
|
|
1.09683 1.28396 1.37509 1.64290
|
|
kpt# 39, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-0.08083 -0.03900 0.03729 0.19294 0.60120 0.79437 0.93512 0.98653
|
|
1.08972 1.29889 1.35432 1.65480
|
|
kpt# 40, nband= 12, wtk= 1.00000, kpt= 0.3889 0.3889 0.7222 (reduced coord)
|
|
-0.09682 -0.03420 0.04383 0.20188 0.60991 0.83302 0.91374 0.97104
|
|
1.07165 1.30357 1.33031 1.64115
|
|
kpt# 41, nband= 12, wtk= 1.00000, kpt= 0.4028 0.4028 0.6944 (reduced coord)
|
|
-0.11584 -0.04461 0.07458 0.21312 0.62112 0.87225 0.88543 0.94100
|
|
1.06834 1.30561 1.31679 1.60303
|
|
kpt# 42, nband= 12, wtk= 1.00000, kpt= 0.4167 0.4167 0.6667 (reduced coord)
|
|
-0.13328 -0.05997 0.11426 0.22623 0.63467 0.85246 0.90290 0.90979
|
|
1.07547 1.30549 1.31260 1.54928
|
|
kpt# 43, nband= 12, wtk= 1.00000, kpt= 0.4306 0.4306 0.6389 (reduced coord)
|
|
-0.14837 -0.07492 0.15594 0.24058 0.65012 0.81760 0.86418 0.93967
|
|
1.09111 1.30372 1.31569 1.49227
|
|
kpt# 44, nband= 12, wtk= 1.00000, kpt= 0.4444 0.4444 0.6111 (reduced coord)
|
|
-0.16085 -0.08788 0.19660 0.25535 0.66670 0.78372 0.82633 0.95967
|
|
1.11525 1.30114 1.32376 1.44039
|
|
kpt# 45, nband= 12, wtk= 1.00000, kpt= 0.4583 0.4583 0.5833 (reduced coord)
|
|
-0.17063 -0.09827 0.23369 0.26938 0.68308 0.75351 0.79233 0.96879
|
|
1.14488 1.29832 1.33441 1.39902
|
|
kpt# 46, nband= 12, wtk= 1.00000, kpt= 0.4722 0.4722 0.5556 (reduced coord)
|
|
-0.17764 -0.10583 0.26425 0.28120 0.69712 0.72948 0.76506 0.97021
|
|
1.17317 1.29567 1.34511 1.37171
|
|
kpt# 47, nband= 12, wtk= 1.00000, kpt= 0.4861 0.4861 0.5278 (reduced coord)
|
|
-0.18185 -0.11042 0.28477 0.28921 0.70599 0.71390 0.74800 0.96837
|
|
1.19283 1.29347 1.35314 1.35903
|
|
kpt# 48, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
kpt# 49, nband= 12, wtk= 1.00000, kpt= 0.4750 0.5000 0.5250 (reduced coord)
|
|
-0.18174 -0.11029 0.28425 0.28893 0.70628 0.71372 0.74854 0.96846
|
|
1.19228 1.29353 1.35330 1.35892
|
|
kpt# 50, nband= 12, wtk= 1.00000, kpt= 0.4500 0.5000 0.5500 (reduced coord)
|
|
-0.17719 -0.10535 0.26287 0.27958 0.70106 0.72361 0.76955 0.97039
|
|
1.17074 1.29543 1.34909 1.36922
|
|
kpt# 51, nband= 12, wtk= 1.00000, kpt= 0.4250 0.5000 0.5750 (reduced coord)
|
|
-0.16962 -0.09719 0.23244 0.26421 0.69608 0.73273 0.80582 0.96938
|
|
1.13817 1.29552 1.34962 1.39112
|
|
kpt# 52, nband= 12, wtk= 1.00000, kpt= 0.4000 0.5000 0.6000 (reduced coord)
|
|
-0.15907 -0.08599 0.19726 0.24338 0.69426 0.74214 0.85001 0.96294
|
|
1.10078 1.29218 1.35685 1.42573
|
|
kpt# 53, nband= 12, wtk= 1.00000, kpt= 0.3750 0.5000 0.6250 (reduced coord)
|
|
-0.14560 -0.07207 0.16049 0.21807 0.69742 0.75280 0.89287 0.95085
|
|
1.06726 1.28523 1.37055 1.46962
|
|
kpt# 54, nband= 12, wtk= 1.00000, kpt= 0.3500 0.5000 0.6500 (reduced coord)
|
|
-0.12930 -0.05605 0.12456 0.18960 0.70622 0.76479 0.91804 0.93449
|
|
1.05350 1.27483 1.39037 1.51560
|
|
kpt# 55, nband= 12, wtk= 1.00000, kpt= 0.3250 0.5000 0.6750 (reduced coord)
|
|
-0.11035 -0.03948 0.09202 0.15945 0.72048 0.77753 0.91049 0.91564
|
|
1.07391 1.26061 1.41626 1.55238
|
|
kpt# 56, nband= 12, wtk= 1.00000, kpt= 0.3000 0.5000 0.7000 (reduced coord)
|
|
-0.08908 -0.02673 0.06777 0.12913 0.73942 0.78913 0.88647 0.89610
|
|
1.11244 1.24195 1.44802 1.56646
|
|
kpt# 57, nband= 12, wtk= 1.00000, kpt= 0.2750 0.5000 0.7250 (reduced coord)
|
|
-0.06624 -0.02740 0.06161 0.10034 0.76145 0.79373 0.86684 0.87801
|
|
1.15259 1.21813 1.48444 1.55322
|
|
kpt# 58, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-0.04379 -0.04379 0.07578 0.07578 0.78270 0.78270 0.86526 0.86526
|
|
1.18834 1.18834 1.52196 1.52196
|
|
kpt# 59, nband= 12, wtk= 1.00000, kpt= 0.2857 0.5000 0.7857 (reduced coord)
|
|
-0.04620 -0.04620 0.08015 0.08015 0.75739 0.75739 0.88927 0.88927
|
|
1.19077 1.19077 1.52372 1.52372
|
|
kpt# 60, nband= 12, wtk= 1.00000, kpt= 0.3214 0.5000 0.8214 (reduced coord)
|
|
-0.05228 -0.05228 0.09188 0.09188 0.71289 0.71289 0.92941 0.92941
|
|
1.19812 1.19812 1.52917 1.52917
|
|
kpt# 61, nband= 12, wtk= 1.00000, kpt= 0.3571 0.5000 0.8571 (reduced coord)
|
|
-0.05979 -0.05979 0.10806 0.10806 0.66796 0.66796 0.96622 0.96622
|
|
1.21033 1.21033 1.53876 1.53876
|
|
kpt# 62, nband= 12, wtk= 1.00000, kpt= 0.3929 0.5000 0.8929 (reduced coord)
|
|
-0.06693 -0.06693 0.12563 0.12563 0.62770 0.62770 0.99476 0.99476
|
|
1.22617 1.22617 1.55289 1.55289
|
|
kpt# 63, nband= 12, wtk= 1.00000, kpt= 0.4286 0.5000 0.9286 (reduced coord)
|
|
-0.07259 -0.07259 0.14159 0.14159 0.59543 0.59543 1.01387 1.01387
|
|
1.24231 1.24231 1.57072 1.57072
|
|
kpt# 64, nband= 12, wtk= 1.00000, kpt= 0.4643 0.5000 0.9643 (reduced coord)
|
|
-0.07618 -0.07618 0.15293 0.15293 0.57428 0.57428 1.02450 1.02450
|
|
1.25435 1.25435 1.58800 1.58800
|
|
kpt# 65, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 1.0000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
kpt# 66, nband= 12, wtk= 1.00000, kpt= 0.4750 0.4750 0.9500 (reduced coord)
|
|
-0.07656 -0.07587 0.14764 0.15854 0.56826 0.57985 1.02349 1.02580
|
|
1.24805 1.26096 1.57340 1.60359
|
|
kpt# 67, nband= 12, wtk= 1.00000, kpt= 0.4500 0.4500 0.9000 (reduced coord)
|
|
-0.07430 -0.07124 0.12294 0.16298 0.57244 0.61544 1.01078 1.01989
|
|
1.21949 1.26717 1.52379 1.62232
|
|
kpt# 68, nband= 12, wtk= 1.00000, kpt= 0.4250 0.4250 0.8500 (reduced coord)
|
|
-0.07180 -0.06354 0.09060 0.17027 0.57937 0.66681 0.99079 1.01080
|
|
1.18010 1.27644 1.46640 1.64195
|
|
kpt# 69, nband= 12, wtk= 1.00000, kpt= 0.4000 0.4000 0.8000 (reduced coord)
|
|
-0.07200 -0.05278 0.05895 0.18032 0.58899 0.72795 0.96500 0.99942
|
|
1.13562 1.28747 1.40894 1.65388
|
|
kpt# 70, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-0.08083 -0.03900 0.03729 0.19294 0.60120 0.79437 0.93512 0.98653
|
|
1.08972 1.29889 1.35432 1.65480
|
|
kpt# 71, nband= 12, wtk= 1.00000, kpt= 0.3500 0.3500 0.7000 (reduced coord)
|
|
-0.10291 -0.02221 0.03217 0.20791 0.61581 0.86179 0.90267 0.97285
|
|
1.04546 1.30398 1.30919 1.64697
|
|
kpt# 72, nband= 12, wtk= 1.00000, kpt= 0.3250 0.3250 0.6500 (reduced coord)
|
|
-0.13445 -0.00247 0.04089 0.22490 0.63254 0.86893 0.92093 0.95902
|
|
1.01027 1.25879 1.31699 1.63546
|
|
kpt# 73, nband= 12, wtk= 1.00000, kpt= 0.3000 0.3000 0.6000 (reduced coord)
|
|
-0.16940 0.02017 0.05801 0.24350 0.65090 0.83498 0.93055 0.94555
|
|
1.02261 1.21944 1.32081 1.62528
|
|
kpt# 74, nband= 12, wtk= 1.00000, kpt= 0.2750 0.2750 0.5500 (reduced coord)
|
|
-0.20437 0.04565 0.08048 0.26324 0.67011 0.80175 0.89796 0.93309
|
|
1.07169 1.18658 1.31962 1.62015
|
|
kpt# 75, nband= 12, wtk= 1.00000, kpt= 0.2500 0.2500 0.5000 (reduced coord)
|
|
-0.23780 0.07385 0.10683 0.28354 0.68893 0.76988 0.86080 0.92245
|
|
1.11584 1.16087 1.31286 1.62085
|
|
kpt# 76, nband= 12, wtk= 1.00000, kpt= 0.2250 0.2250 0.4500 (reduced coord)
|
|
-0.26890 0.10468 0.13628 0.30376 0.70547 0.73996 0.82456 0.91478
|
|
1.14298 1.14678 1.30091 1.62217
|
|
kpt# 77, nband= 12, wtk= 1.00000, kpt= 0.2000 0.2000 0.4000 (reduced coord)
|
|
-0.29724 0.13796 0.16823 0.32318 0.71236 0.71715 0.79010 0.91128
|
|
1.13357 1.16331 1.28531 1.61216
|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.1750 0.1750 0.3500 (reduced coord)
|
|
-0.32256 0.17345 0.20216 0.34114 0.68741 0.72144 0.75763 0.91257
|
|
1.13327 1.16751 1.26912 1.58394
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.1500 0.1500 0.3000 (reduced coord)
|
|
-0.34471 0.21081 0.23745 0.35706 0.66540 0.71693 0.72706 0.91737
|
|
1.14254 1.16264 1.25675 1.54436
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
|
|
-0.36358 0.24955 0.27333 0.37052 0.64649 0.69826 0.70395 0.92258
|
|
1.15186 1.16164 1.25317 1.50407
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.1000 0.1000 0.2000 (reduced coord)
|
|
-0.37909 0.28886 0.30874 0.38132 0.63083 0.67121 0.68398 0.92530
|
|
1.13797 1.19059 1.26214 1.46826
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.0750 0.0750 0.1500 (reduced coord)
|
|
-0.39119 0.32732 0.34213 0.38946 0.61855 0.64623 0.65924 0.92480
|
|
1.12350 1.22912 1.28437 1.43954
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.0500 0.0500 0.1000 (reduced coord)
|
|
-0.39986 0.36233 0.37104 0.39506 0.60971 0.62449 0.63315 0.92244
|
|
1.11090 1.27678 1.31743 1.41900
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.0250 0.0250 0.0500 (reduced coord)
|
|
-0.40507 0.38895 0.39170 0.39835 0.60439 0.60865 0.61150 0.92014
|
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1.10233 1.33295 1.35678 1.40660
|
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kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39254 1.40208
|
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Eigenvalues ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.4583 0.0000 0.0000 (reduced coord)
|
|
-5.46827 -2.48354 7.97868 7.97868 19.27732 19.27732 20.18676 26.31401
|
|
32.52204 35.29957 36.59097 36.59097
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.4167 0.0000 0.0000 (reduced coord)
|
|
-6.31705 -1.39230 8.07245 8.07245 19.26654 19.26654 20.11604 26.29138
|
|
32.24303 35.58874 35.83720 35.83720
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.3750 0.0000 0.0000 (reduced coord)
|
|
-7.17355 -0.13525 8.22771 8.22771 19.22746 19.22746 19.99547 26.23894
|
|
31.94572 34.95026 34.95026 35.88659
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.3333 0.0000 0.0000 (reduced coord)
|
|
-7.96894 1.21242 8.44248 8.44248 19.13304 19.13304 19.81954 26.14209
|
|
31.70473 34.15007 34.15007 36.09262
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.2917 0.0000 0.0000 (reduced coord)
|
|
-8.68385 2.62154 8.71402 8.71402 18.95228 18.95228 19.58119 25.99774
|
|
31.53146 33.56806 33.56806 36.18584
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-9.31049 4.07088 9.03609 9.03609 18.66445 18.66445 19.26862 25.81374
|
|
31.38508 33.28151 33.28151 36.21561
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.2083 0.0000 0.0000 (reduced coord)
|
|
-9.84474 5.53602 9.39943 9.39944 18.27017 18.27017 18.87038 25.61244
|
|
31.19534 33.32620 33.32620 36.29453
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.1667 0.0000 0.0000 (reduced coord)
|
|
-10.28417 6.98389 9.78822 9.78822 17.79660 17.79660 18.37775 25.41715
|
|
30.91615 33.70382 33.70382 36.52707
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.1250 0.0000 0.0000 (reduced coord)
|
|
-10.62722 8.36433 10.17739 10.17739 17.29731 17.29731 17.79690 25.24825
|
|
30.57075 34.39303 34.39303 36.94140
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.0833 0.0000 0.0000 (reduced coord)
|
|
-10.87290 9.59205 10.52552 10.52552 16.84341 16.84341 17.17275 25.11986
|
|
30.23709 35.36217 35.36217 37.46871
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.0417 0.0000 0.0000 (reduced coord)
|
|
-11.02056 10.50987 10.77591 10.77591 16.51780 16.51780 16.63020 25.04033
|
|
29.99901 36.57792 36.57792 37.94866
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86906 10.86906 10.86906 16.39757 16.39757 16.39757 25.01359
|
|
29.91320 37.89255 37.89302 38.15260
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0357 0.0357 (reduced coord)
|
|
-11.02157 10.65765 10.65765 10.75556 16.35952 16.64990 16.64990 25.03595
|
|
29.99818 35.86543 37.95408 38.26609
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0714 0.0714 (reduced coord)
|
|
-10.87691 10.11842 10.11842 10.42494 16.24751 17.31093 17.31093 25.05483
|
|
30.24548 33.86953 38.13710 38.60586
|
|
kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1071 0.1071 (reduced coord)
|
|
-10.63617 9.41386 9.41386 9.89933 16.07660 18.21645 18.21645 24.92066
|
|
30.63341 32.25955 38.44174 39.16883
|
|
kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1429 0.1429 (reduced coord)
|
|
-10.29989 8.65500 8.65500 9.20688 15.86689 19.25335 19.25335 24.42389
|
|
31.13002 31.25835 38.86858 39.94787
|
|
kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1786 0.1786 (reduced coord)
|
|
-9.86890 7.90208 7.90208 8.37452 15.63859 20.35578 20.35578 23.48981
|
|
30.92537 31.69605 39.41744 40.92851
|
|
kpt# 19, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2143 0.2143 (reduced coord)
|
|
-9.34446 7.18860 7.18860 7.42491 15.41215 21.48583 21.48583 22.28430
|
|
31.06955 32.28798 40.08826 42.08187
|
|
kpt# 20, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2500 0.2500 (reduced coord)
|
|
-8.72791 6.37807 6.53418 6.53418 15.20654 21.01531 22.61768 22.61768
|
|
31.45833 32.86578 40.88099 43.34448
|
|
kpt# 21, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2857 0.2857 (reduced coord)
|
|
-8.02135 5.25165 5.95112 5.95112 15.03681 19.80826 23.72867 23.72867
|
|
31.94254 33.38879 44.55908 44.55908
|
|
kpt# 22, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3214 0.3214 (reduced coord)
|
|
-7.22745 4.06461 5.44780 5.44780 14.91639 18.72242 24.79473 24.79473
|
|
32.44403 33.82452 45.35206 45.35206
|
|
kpt# 23, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3571 0.3571 (reduced coord)
|
|
-6.34955 2.83510 5.02964 5.02964 14.85662 17.78061 25.78449 25.78449
|
|
32.91936 34.14965 45.32806 45.32806
|
|
kpt# 24, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3929 0.3929 (reduced coord)
|
|
-5.39207 1.58418 4.70083 4.70083 14.86759 16.98712 26.65566 26.65566
|
|
33.34869 34.35042 44.74691 44.74691
|
|
kpt# 25, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4286 0.4286 (reduced coord)
|
|
-4.36071 0.33186 4.46427 4.46427 14.95953 16.33672 27.35283 27.35283
|
|
33.72089 34.42824 44.08281 44.08281
|
|
kpt# 26, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4643 0.4643 (reduced coord)
|
|
-3.26250 -0.90368 4.32155 4.32155 15.14209 15.81976 27.80968 27.80968
|
|
34.02559 34.39178 43.59840 43.59840
|
|
kpt# 27, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
-2.10641 -2.10641 4.27386 4.27386 15.42526 15.42526 27.96965 27.96965
|
|
34.25294 34.25295 43.42299 43.42299
|
|
kpt# 28, nband= 12, wtk= 1.00000, kpt= 0.0357 0.5000 0.5357 (reduced coord)
|
|
-2.07303 -2.07303 4.16139 4.16139 15.62696 15.62696 27.87812 27.87812
|
|
34.13253 34.13253 43.21167 43.21167
|
|
kpt# 29, nband= 12, wtk= 1.00000, kpt= 0.0714 0.5000 0.5714 (reduced coord)
|
|
-1.97530 -1.97530 3.85290 3.85290 16.20251 16.20251 27.58880 27.58880
|
|
33.80504 33.80504 42.74151 42.74151
|
|
kpt# 30, nband= 12, wtk= 1.00000, kpt= 0.1071 0.5000 0.6071 (reduced coord)
|
|
-1.82123 -1.82123 3.41859 3.41859 17.08056 17.08056 27.06885 27.06885
|
|
33.36572 33.36573 42.25633 42.25633
|
|
kpt# 31, nband= 12, wtk= 1.00000, kpt= 0.1429 0.5000 0.6429 (reduced coord)
|
|
-1.62709 -1.62709 2.94051 2.94051 18.17614 18.17614 26.29229 26.29229
|
|
32.93483 32.93483 41.87176 41.87176
|
|
kpt# 32, nband= 12, wtk= 1.00000, kpt= 0.1786 0.5000 0.6786 (reduced coord)
|
|
-1.42269 -1.42269 2.50021 2.50021 19.39877 19.39877 25.29047 25.29047
|
|
32.60242 32.60242 41.61072 41.61072
|
|
kpt# 33, nband= 12, wtk= 1.00000, kpt= 0.2143 0.5000 0.7143 (reduced coord)
|
|
-1.25726 -1.25726 2.18100 2.18100 20.60963 20.60963 24.19817 24.19817
|
|
32.40244 32.40244 41.46260 41.46260
|
|
kpt# 34, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-1.19170 -1.19170 2.06199 2.06199 21.29823 21.29823 23.54497 23.54497
|
|
32.33648 32.33649 41.41463 41.41463
|
|
kpt# 35, nband= 12, wtk= 1.00000, kpt= 0.2750 0.4750 0.7500 (reduced coord)
|
|
-1.55384 -0.95341 1.69454 2.66015 20.28784 21.55414 23.81298 24.06422
|
|
31.67242 32.98184 40.60716 42.17943
|
|
kpt# 36, nband= 12, wtk= 1.00000, kpt= 0.3000 0.4500 0.7500 (reduced coord)
|
|
-1.83600 -0.93419 1.40129 3.50283 18.86807 21.64237 24.28289 25.03884
|
|
30.98314 33.63261 39.59344 43.05034
|
|
kpt# 37, nband= 12, wtk= 1.00000, kpt= 0.3250 0.4250 0.7500 (reduced coord)
|
|
-2.03789 -0.98856 1.18781 4.35601 17.59115 21.64418 24.82102 25.95281
|
|
30.33881 34.28442 38.47232 43.94600
|
|
kpt# 38, nband= 12, wtk= 1.00000, kpt= 0.3500 0.4000 0.7500 (reduced coord)
|
|
-2.15911 -1.04099 1.05831 5.00406 16.68995 21.62518 25.26639 26.60605
|
|
29.84617 34.93837 37.41806 44.70560
|
|
kpt# 39, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-2.19955 -1.06120 1.01483 5.25020 16.35943 21.61595 25.44602 26.84498
|
|
29.65281 35.34467 36.85299 45.02940
|
|
kpt# 40, nband= 12, wtk= 1.00000, kpt= 0.3889 0.3889 0.7222 (reduced coord)
|
|
-2.63449 -0.93051 1.19274 5.49348 16.59639 22.66758 24.86403 26.42327
|
|
29.16106 35.47199 36.19968 44.65790
|
|
kpt# 41, nband= 12, wtk= 1.00000, kpt= 0.4028 0.4028 0.6944 (reduced coord)
|
|
-3.15211 -1.21393 2.02948 5.79937 16.90143 23.73507 24.09381 25.60578
|
|
29.07113 35.52737 35.83168 43.62075
|
|
kpt# 42, nband= 12, wtk= 1.00000, kpt= 0.4167 0.4167 0.6667 (reduced coord)
|
|
-3.62686 -1.63199 3.10920 6.15596 17.27018 23.19654 24.56920 24.75675
|
|
29.26512 35.52424 35.71772 42.15817
|
|
kpt# 43, nband= 12, wtk= 1.00000, kpt= 0.4306 0.4306 0.6389 (reduced coord)
|
|
-4.03743 -2.03862 4.24336 6.54657 17.69058 22.24801 23.51564 25.56961
|
|
29.69056 35.47593 35.80185 40.60677
|
|
kpt# 44, nband= 12, wtk= 1.00000, kpt= 0.4444 0.4444 0.6111 (reduced coord)
|
|
-4.37708 -2.39127 5.34976 6.94839 18.14188 21.32617 22.48556 26.11408
|
|
30.34755 35.40574 36.02132 39.19499
|
|
kpt# 45, nband= 12, wtk= 1.00000, kpt= 0.4583 0.4583 0.5833 (reduced coord)
|
|
-4.64302 -2.67415 6.35911 7.33007 18.58761 20.50403 21.56028 26.36218
|
|
31.15369 35.32900 36.31126 38.06915
|
|
kpt# 46, nband= 12, wtk= 1.00000, kpt= 0.4722 0.4722 0.5556 (reduced coord)
|
|
-4.83376 -2.87990 7.19049 7.65194 18.96967 19.85004 20.81847 26.40080
|
|
31.92362 35.25700 36.60237 37.32613
|
|
kpt# 47, nband= 12, wtk= 1.00000, kpt= 0.4861 0.4861 0.5278 (reduced coord)
|
|
-4.94845 -3.00458 7.74908 7.86989 19.21093 19.42610 20.35410 26.35082
|
|
32.45868 35.19702 36.82091 36.98106
|
|
kpt# 48, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
kpt# 49, nband= 12, wtk= 1.00000, kpt= 0.4750 0.5000 0.5250 (reduced coord)
|
|
-4.94539 -3.00124 7.73494 7.86227 19.21875 19.42128 20.36888 26.35305
|
|
32.44367 35.19872 36.82527 36.97808
|
|
kpt# 50, nband= 12, wtk= 1.00000, kpt= 0.4500 0.5000 0.5500 (reduced coord)
|
|
-4.82153 -2.86661 7.15317 7.60767 19.07692 19.69033 20.94050 26.40556
|
|
31.85759 35.25036 36.71052 37.25851
|
|
kpt# 51, nband= 12, wtk= 1.00000, kpt= 0.4250 0.5000 0.5750 (reduced coord)
|
|
-4.61559 -2.64474 6.32497 7.18943 18.94128 19.93872 21.92736 26.37808
|
|
30.97124 35.25277 36.72510 37.85419
|
|
kpt# 52, nband= 12, wtk= 1.00000, kpt= 0.4000 0.5000 0.6000 (reduced coord)
|
|
-4.32849 -2.34001 5.36764 6.62271 18.89177 20.19462 23.13006 26.20299
|
|
29.95381 35.16206 36.92174 38.79613
|
|
kpt# 53, nband= 12, wtk= 1.00000, kpt= 0.3750 0.5000 0.6250 (reduced coord)
|
|
-3.96187 -1.96102 4.36705 5.93396 18.97779 20.48467 24.29618 25.87403
|
|
29.04167 34.97300 37.29449 39.99049
|
|
kpt# 54, nband= 12, wtk= 1.00000, kpt= 0.3500 0.5000 0.6500 (reduced coord)
|
|
-3.51832 -1.52514 3.38945 5.15940 19.21735 20.81097 24.98118 25.42886
|
|
28.66717 34.68987 37.83388 41.24147
|
|
kpt# 55, nband= 12, wtk= 1.00000, kpt= 0.3250 0.5000 0.6750 (reduced coord)
|
|
-3.00265 -1.07428 2.50395 4.33879 19.60526 21.15779 24.77561 24.91574
|
|
29.22250 34.30297 38.53851 42.24252
|
|
kpt# 56, nband= 12, wtk= 1.00000, kpt= 0.3000 0.5000 0.7000 (reduced coord)
|
|
-2.42401 -0.72740 1.84424 3.51370 20.12053 21.47321 24.12209 24.38425
|
|
30.27102 33.79527 39.40252 42.62564
|
|
kpt# 57, nband= 12, wtk= 1.00000, kpt= 0.2750 0.5000 0.7250 (reduced coord)
|
|
-1.80259 -0.74551 1.67659 2.73049 20.72013 21.59843 23.58797 23.89196
|
|
31.36368 33.14701 40.39371 42.26531
|
|
kpt# 58, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-1.19170 -1.19170 2.06199 2.06199 21.29823 21.29823 23.54497 23.54497
|
|
32.33648 32.33649 41.41463 41.41463
|
|
kpt# 59, nband= 12, wtk= 1.00000, kpt= 0.2857 0.5000 0.7857 (reduced coord)
|
|
-1.25726 -1.25726 2.18100 2.18100 20.60963 20.60963 24.19817 24.19817
|
|
32.40244 32.40244 41.46260 41.46260
|
|
kpt# 60, nband= 12, wtk= 1.00000, kpt= 0.3214 0.5000 0.8214 (reduced coord)
|
|
-1.42269 -1.42269 2.50021 2.50021 19.39877 19.39877 25.29047 25.29047
|
|
32.60242 32.60242 41.61072 41.61072
|
|
kpt# 61, nband= 12, wtk= 1.00000, kpt= 0.3571 0.5000 0.8571 (reduced coord)
|
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-1.62709 -1.62709 2.94051 2.94051 18.17614 18.17614 26.29229 26.29229
|
|
32.93483 32.93483 41.87176 41.87176
|
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kpt# 62, nband= 12, wtk= 1.00000, kpt= 0.3929 0.5000 0.8929 (reduced coord)
|
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-1.82123 -1.82123 3.41859 3.41859 17.08056 17.08056 27.06885 27.06885
|
|
33.36572 33.36573 42.25633 42.25633
|
|
kpt# 63, nband= 12, wtk= 1.00000, kpt= 0.4286 0.5000 0.9286 (reduced coord)
|
|
-1.97530 -1.97530 3.85290 3.85290 16.20251 16.20251 27.58880 27.58880
|
|
33.80504 33.80504 42.74151 42.74151
|
|
kpt# 64, nband= 12, wtk= 1.00000, kpt= 0.4643 0.5000 0.9643 (reduced coord)
|
|
-2.07303 -2.07303 4.16139 4.16139 15.62696 15.62696 27.87812 27.87812
|
|
34.13253 34.13253 43.21167 43.21167
|
|
kpt# 65, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 1.0000 (reduced coord)
|
|
-2.10641 -2.10641 4.27386 4.27386 15.42526 15.42526 27.96965 27.96965
|
|
34.25295 34.25295 43.42299 43.42299
|
|
kpt# 66, nband= 12, wtk= 1.00000, kpt= 0.4750 0.4750 0.9500 (reduced coord)
|
|
-2.08323 -2.06442 4.01741 4.31423 15.46325 15.77863 27.85061 27.91343
|
|
33.96104 34.31250 42.81451 43.63602
|
|
kpt# 67, nband= 12, wtk= 1.00000, kpt= 0.4500 0.4500 0.9000 (reduced coord)
|
|
-2.02184 -1.93851 3.34538 4.43482 15.57696 16.74693 27.50473 27.75268
|
|
33.18412 34.48142 41.46454 44.14551
|
|
kpt# 68, nband= 12, wtk= 1.00000, kpt= 0.4250 0.4250 0.8500 (reduced coord)
|
|
-1.95366 -1.72899 2.46546 4.63325 15.76548 18.14483 26.96081 27.50529
|
|
32.11217 34.73357 39.90285 44.67965
|
|
kpt# 69, nband= 12, wtk= 1.00000, kpt= 0.4000 0.4000 0.8000 (reduced coord)
|
|
-1.95922 -1.43633 1.60419 4.90678 16.02727 19.80852 26.25892 27.19571
|
|
30.90184 35.03391 38.33915 45.00435
|
|
kpt# 70, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-2.19955 -1.06120 1.01483 5.25020 16.35943 21.61595 25.44602 26.84498
|
|
29.65281 35.34467 36.85299 45.02940
|
|
kpt# 71, nband= 12, wtk= 1.00000, kpt= 0.3500 0.3500 0.7000 (reduced coord)
|
|
-2.80037 -0.60448 0.87537 5.65751 16.75700 23.45054 24.56299 26.47248
|
|
28.44838 35.48315 35.62489 44.81629
|
|
kpt# 72, nband= 12, wtk= 1.00000, kpt= 0.3250 0.3250 0.6500 (reduced coord)
|
|
-3.65855 -0.06721 1.11273 6.11971 17.21228 23.64474 25.05987 26.09632
|
|
27.49076 34.25335 35.83723 44.50313
|
|
kpt# 73, nband= 12, wtk= 1.00000, kpt= 0.3000 0.3000 0.6000 (reduced coord)
|
|
-4.60958 0.54889 1.57855 6.62592 17.71185 22.72109 25.32161 25.72964
|
|
27.82664 33.18254 35.94120 44.22617
|
|
kpt# 74, nband= 12, wtk= 1.00000, kpt= 0.2750 0.2750 0.5500 (reduced coord)
|
|
-5.56132 1.24214 2.18994 7.16318 18.23475 21.81666 24.43461 25.39054
|
|
29.16220 32.28846 35.90877 44.08658
|
|
kpt# 75, nband= 12, wtk= 1.00000, kpt= 0.2500 0.2500 0.5000 (reduced coord)
|
|
-6.47090 2.00968 2.90692 7.71561 18.74687 20.94956 23.42367 25.10107
|
|
30.36354 31.58882 35.72466 44.10551
|
|
kpt# 76, nband= 12, wtk= 1.00000, kpt= 0.2250 0.2250 0.4500 (reduced coord)
|
|
-7.31712 2.84861 3.70828 8.26573 19.19669 20.13524 22.43747 24.89234
|
|
31.10199 31.20552 35.39948 44.14153
|
|
kpt# 77, nband= 12, wtk= 1.00000, kpt= 0.2000 0.2000 0.4000 (reduced coord)
|
|
-8.08826 3.75401 4.57785 8.79419 19.38427 19.51466 21.49984 24.79721
|
|
30.84609 31.65541 34.97497 43.86921
|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.1750 0.1750 0.3500 (reduced coord)
|
|
-8.77735 4.71976 5.50109 9.28302 18.70545 19.63126 20.61624 24.83225
|
|
30.83779 31.76965 34.53452 43.10109
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.1500 0.1500 0.3000 (reduced coord)
|
|
-9.38002 5.73646 6.46133 9.71615 18.10638 19.50863 19.78429 24.96278
|
|
31.08999 31.63693 34.19786 42.02430
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
|
|
-9.89338 6.79070 7.43774 10.08239 17.59187 19.00065 19.15544 25.10481
|
|
31.34379 31.60988 34.10058 40.92781
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.1000 0.1000 0.2000 (reduced coord)
|
|
-10.31544 7.86016 8.40135 10.37629 17.16578 18.26444 18.61197 25.17879
|
|
30.96575 32.39755 34.34461 39.95348
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.0750 0.0750 0.1500 (reduced coord)
|
|
-10.64487 8.90673 9.30971 10.59780 16.83173 17.58482 17.93873 25.16502
|
|
30.57207 33.44612 34.94958 39.17189
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.0500 0.0500 0.1000 (reduced coord)
|
|
-10.88078 9.85960 10.09641 10.75026 16.59112 16.99312 17.22887 25.10087
|
|
30.22913 34.74299 35.84907 38.61300
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.0250 0.0250 0.0500 (reduced coord)
|
|
-11.02254 10.58390 10.65858 10.83964 16.44629 16.56231 16.63975 25.03835
|
|
29.99586 36.27138 36.91978 38.27560
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86906 10.86906 10.86906 16.39757 16.39757 16.39757 25.01359
|
|
29.91320 37.89255 37.89302 38.15260
|
|
|
|
================================================================================
|
|
== DATASET 43 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 43, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 41.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 41.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file teph_tdep_legacy_4o_DS41_WFK.nc
|
|
|
|
================================================================================
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS43_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.50000 0.00000), residuals and eigenvalues=
|
|
1.05E-14 1.18E-14 1.51E-14 1.20E-14 1.04E-14 1.79E-14 1.79E-14 1.45E-14
|
|
1.71E-14 1.84E-14 2.41E-13 1.48E-13
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 43, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.473E-09, diffor: 0.000E+00, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.842E-11; max= 94.726E-10
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS43_EIG
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.5000 0.5000 0.0000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.5000 0.5000 0.0000 (reduced coord)
|
|
-2.10641 -2.10641 4.27386 4.27386 15.42526 15.42526 27.96965 27.96965
|
|
34.25295 34.25295 43.42299 43.42299
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 44 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 44, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 41.
|
|
|
|
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 43.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.5000 0.5000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 1.93591
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
|
|
- 6.00000 4.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 4.35103316
|
|
--- l ekb(1:nproj) -->
|
|
0 6.431505 0.400560
|
|
1 -4.185684 -0.892924
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 2 ipert= 1
|
|
3) idir= 3 ipert= 1
|
|
4) idir= 1 ipert= 2
|
|
5) idir= 2 ipert= 2
|
|
6) idir= 3 ipert= 2
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 44, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 14.257589356795 -4.197E+02 3.374E+00 1.161E+04
|
|
ETOT 2 12.420680447998 -1.837E+00 1.773E-01 3.673E+03
|
|
ETOT 3 11.549337072017 -8.713E-01 2.320E-03 1.003E+02
|
|
ETOT 4 11.517737802885 -3.160E-02 7.449E-05 1.906E-01
|
|
ETOT 5 11.517698209724 -3.959E-05 1.431E-06 7.911E-04
|
|
ETOT 6 11.517697976698 -2.330E-07 2.490E-08 2.825E-05
|
|
ETOT 7 11.517697967166 -9.532E-09 9.946E-09 2.683E-07
|
|
|
|
At SCF step 7 max residual= 9.95E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 34.264E-10; max= 99.458E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.76971556E+02 eigvalue= -1.27040831E+01 local= -1.29645314E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.98783550E+02 Hartree= 5.27642126E+01 xc= -1.05366193E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.66757516E+01 enl0= 1.18936173E+02 enl1= -6.46138569E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.22460442E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730977E+01 fr.nonlo= 3.36992583E+02 Ewald= 4.53563294E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717694E+00 frxc 2 = 8.46330750E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1151769797E+02 Ha. Also 2DEtotal= 0.313412500568E+03 eV
|
|
(2DErelax= -4.2246044216E+02 Ha. 2DEnonrelax= 4.3397814013E+02 Ha)
|
|
( non-var. 2DEtotal : 1.1517080890E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 44, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 14.273771729737 -4.197E+02 2.245E+00 1.164E+04
|
|
ETOT 2 12.425891838730 -1.848E+00 1.139E-01 3.694E+03
|
|
ETOT 3 11.550466622563 -8.754E-01 2.279E-03 9.961E+01
|
|
ETOT 4 11.519009154300 -3.146E-02 6.787E-05 1.752E-01
|
|
ETOT 5 11.518972627069 -3.653E-05 1.372E-06 7.850E-04
|
|
ETOT 6 11.518972393008 -2.341E-07 2.442E-08 2.791E-05
|
|
ETOT 7 11.518972383990 -9.018E-09 9.848E-09 2.270E-07
|
|
|
|
At SCF step 7 max residual= 9.85E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 37.262E-10; max= 98.483E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.77007598E+02 eigvalue= -1.27089078E+01 local= -1.29659434E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.98782646E+02 Hartree= 5.27636891E+01 xc= -1.05364875E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.66631578E+01 enl0= 1.18930549E+02 enl1= -6.46136685E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.22459166E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730947E+01 fr.nonlo= 3.36992584E+02 Ewald= 4.53563294E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717693E+00 frxc 2 = 8.46330738E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1151897238E+02 Ha. Also 2DEtotal= 0.313447179213E+03 eV
|
|
(2DErelax= -4.2245916599E+02 Ha. 2DEnonrelax= 4.3397813837E+02 Ha)
|
|
( non-var. 2DEtotal : 1.1518472867E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 44, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 10.282419189035 -4.081E+02 1.400E+00 6.225E+03
|
|
ETOT 2 8.4608226594352 -1.822E+00 9.449E-03 5.854E+02
|
|
ETOT 3 8.2566824443013 -2.041E-01 1.463E-04 4.414E-01
|
|
ETOT 4 8.2565656226097 -1.168E-04 1.477E-05 1.690E-03
|
|
ETOT 5 8.2565651538477 -4.688E-07 4.982E-08 6.023E-05
|
|
ETOT 6 8.2565651427401 -1.111E-08 9.180E-09 1.758E-05
|
|
|
|
At SCF step 6 max residual= 9.18E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.263E-10; max= 91.799E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.73709922E+02 eigvalue= -1.21011077E+01 local= -1.27851298E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.67877348E+02 Hartree= 3.97432643E+01 xc= -1.05899130E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.89530137E+01 enl0= 1.18276549E+02 enl1= -6.52402219E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.10139137E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730946E+01 fr.nonlo= 3.36992586E+02 Ewald= 2.97738910E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717692E+00 frxc 2 = 8.46330734E+00
|
|
Resulting in :
|
|
2DEtotal= 0.8256565143E+01 Ha. Also 2DEtotal= 0.224672563464E+03 eV
|
|
(2DErelax= -4.1013913689E+02 Ha. 2DEnonrelax= 4.1839570204E+02 Ha)
|
|
( non-var. 2DEtotal : 8.2559185520E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 44, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 14.257190660196 -4.197E+02 3.813E+00 1.161E+04
|
|
ETOT 2 12.419380595051 -1.838E+00 1.893E-01 3.668E+03
|
|
ETOT 3 11.549783018927 -8.696E-01 1.138E-03 1.002E+02
|
|
ETOT 4 11.518232306597 -3.155E-02 5.493E-05 1.897E-01
|
|
ETOT 5 11.518192888819 -3.942E-05 3.678E-06 7.780E-04
|
|
ETOT 6 11.518192654935 -2.339E-07 1.196E-08 2.778E-05
|
|
ETOT 7 11.518192645620 -9.315E-09 9.779E-09 2.462E-07
|
|
|
|
At SCF step 7 max residual= 9.78E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 35.036E-10; max= 97.793E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.77016416E+02 eigvalue= -1.27089300E+01 local= -1.29661643E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.98783230E+02 Hartree= 5.27640769E+01 xc= -1.05365497E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.66533680E+01 enl0= 1.18934463E+02 enl1= -6.46137971E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.22459999E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730985E+01 fr.nonlo= 3.36992632E+02 Ewald= 4.53563294E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717665E+00 frxc 2 = 8.46330874E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1151819265E+02 Ha. Also 2DEtotal= 0.313425961453E+03 eV
|
|
(2DErelax= -4.2245999908E+02 Ha. 2DEnonrelax= 4.3397819173E+02 Ha)
|
|
( non-var. 2DEtotal : 1.1517591290E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 44, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 14.272537516638 -4.197E+02 2.245E+00 1.164E+04
|
|
ETOT 2 12.423842887340 -1.849E+00 1.153E-01 3.691E+03
|
|
ETOT 3 11.549452992623 -8.744E-01 9.026E-04 9.959E+01
|
|
ETOT 4 11.517994990510 -3.146E-02 4.421E-05 1.756E-01
|
|
ETOT 5 11.517958396280 -3.659E-05 3.205E-06 7.842E-04
|
|
ETOT 6 11.517958159850 -2.364E-07 9.686E-09 2.765E-05
|
|
|
|
At SCF step 6 max residual= 9.69E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.209E-10; max= 96.861E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.76974464E+02 eigvalue= -1.27085996E+01 local= -1.29647167E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.98784133E+02 Hartree= 5.27648362E+01 xc= -1.05366364E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.66832217E+01 enl0= 1.18931756E+02 enl1= -6.46137966E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.22460225E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730990E+01 fr.nonlo= 3.36992622E+02 Ewald= 4.53563294E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717669E+00 frxc 2 = 8.46330892E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1151795816E+02 Ha. Also 2DEtotal= 0.313419580771E+03 eV
|
|
(2DErelax= -4.2246022456E+02 Ha. 2DEnonrelax= 4.3397818272E+02 Ha)
|
|
( non-var. 2DEtotal : 1.1517133183E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 44, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 10.282592583288 -4.081E+02 1.400E+00 6.224E+03
|
|
ETOT 2 8.4611967013251 -1.821E+00 9.511E-03 5.851E+02
|
|
ETOT 3 8.2571341628981 -2.041E-01 1.191E-04 4.426E-01
|
|
ETOT 4 8.2570170180467 -1.171E-04 4.415E-06 1.701E-03
|
|
ETOT 5 8.2570165465959 -4.715E-07 3.878E-08 7.571E-05
|
|
ETOT 6 8.2570165316379 -1.496E-08 9.486E-09 2.047E-05
|
|
|
|
At SCF step 6 max residual= 9.49E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.051E-10; max= 94.861E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.73725541E+02 eigvalue= -1.21020858E+01 local= -1.27857584E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.67876952E+02 Hartree= 3.97431072E+01 xc= -1.05898592E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.89447945E+01 enl0= 1.18276132E+02 enl1= -6.52401825E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.10138732E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22731006E+01 fr.nonlo= 3.36992624E+02 Ewald= 2.97738910E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717668E+00 frxc 2 = 8.46330891E+00
|
|
Resulting in :
|
|
2DEtotal= 0.8257016532E+01 Ha. Also 2DEtotal= 0.224684846381E+03 eV
|
|
(2DErelax= -4.1013873155E+02 Ha. 2DEnonrelax= 4.1839574809E+02 Ha)
|
|
( non-var. 2DEtotal : 8.2563593246E+00 Ha)
|
|
|
|
Components of the Sternheimer part only of the second-order derivatives of the electronic energy,
|
|
EIGR2D, in Ha unit.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -2.1979375733E+00 0.0000000000E+00
|
|
1 1 2 1 -1.0695458251E+00 1.0705723116E-06
|
|
1 1 3 1 -1.1283928783E+00 1.5394732096E-06
|
|
2 1 1 1 -1.0695458251E+00 -1.0705723115E-06
|
|
2 1 2 1 -2.1979396217E+00 0.0000000000E+00
|
|
2 1 3 1 -1.1283938008E+00 -1.0311179008E-06
|
|
3 1 1 1 -1.1283928783E+00 -1.5394732095E-06
|
|
3 1 2 1 -1.1283938008E+00 1.0311179009E-06
|
|
3 1 3 1 -2.2567856516E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 11.5170808827 0.0000000000
|
|
1 1 2 1 7.3897563540 0.0005073666
|
|
1 1 3 1 4.1277114827 0.0006964707
|
|
1 1 1 2 0.0004576080 -0.0010152196
|
|
1 1 2 2 -2.2056598664 0.0000793693
|
|
1 1 3 2 -2.2061238111 -0.0005117563
|
|
|
|
2 1 1 1 7.3896785401 -0.0005083835
|
|
2 1 2 1 11.5184728592 0.0000000000
|
|
2 1 3 1 4.1284715530 -0.0004942314
|
|
2 1 1 2 -2.2064547651 0.0001295140
|
|
2 1 2 2 0.0000231065 0.0002633857
|
|
2 1 3 2 -2.2063307119 0.0002372192
|
|
|
|
3 1 1 1 4.1275671896 -0.0007399899
|
|
3 1 2 1 4.1284008047 0.0004498083
|
|
3 1 3 1 8.2559185430 0.0000000000
|
|
3 1 1 2 -2.2059492438 -0.0003301799
|
|
3 1 2 2 -2.2061053093 0.0004570791
|
|
3 1 3 2 -4.4129986838 0.0003248052
|
|
|
|
1 2 1 1 0.0004478427 0.0010151754
|
|
1 2 2 1 -2.2065037399 -0.0001280564
|
|
1 2 3 1 -2.2064123860 0.0003991929
|
|
1 2 1 2 11.5175912819 0.0000000000
|
|
1 2 2 2 7.3894849495 -0.0002932970
|
|
1 2 3 2 4.1277665745 -0.0002105667
|
|
|
|
2 2 1 1 -2.2058100139 -0.0000806372
|
|
2 2 2 1 0.0000205093 -0.0002616227
|
|
2 2 3 1 -2.2067368638 -0.0003948150
|
|
2 2 1 2 7.3895413697 0.0002914013
|
|
2 2 2 2 11.5171331752 0.0000000000
|
|
2 2 3 2 4.1285371974 0.0001427191
|
|
|
|
3 2 1 1 -2.2062403417 0.0005433969
|
|
3 2 2 1 -2.2064589136 -0.0002110397
|
|
3 2 3 1 -4.4130031728 -0.0003246715
|
|
3 2 1 2 4.1277933493 0.0001420060
|
|
3 2 2 2 4.1284912299 -0.0002132236
|
|
3 2 3 2 8.2563593157 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.3706295462 0.0000000025
|
|
1 1 2 1 -0.0000061462 -0.0000534504
|
|
1 1 3 1 0.0000135458 -0.0000025862
|
|
1 1 1 2 -0.0000171988 0.0000202067
|
|
1 1 2 2 -0.1980814962 0.0000279928
|
|
1 1 3 2 -0.0000017589 0.0000085706
|
|
|
|
2 1 1 1 -0.0000028450 0.0000534048
|
|
2 1 2 1 0.3705580093 0.0000000431
|
|
2 1 3 1 -0.0000113261 -0.0000104394
|
|
2 1 1 2 -0.1980792143 0.0000297113
|
|
2 1 2 2 -0.0000009061 -0.0000487513
|
|
2 1 3 2 0.0000441388 -0.0000174541
|
|
|
|
3 1 1 1 0.0000202145 0.0000006327
|
|
3 1 2 1 -0.0000083420 0.0000084453
|
|
3 1 3 1 0.6634124457 0.0000019509
|
|
3 1 1 2 0.0000238045 -0.0000035493
|
|
3 1 2 2 0.0000006217 -0.0000233538
|
|
3 1 3 2 -0.0000027724 -0.0000015825
|
|
|
|
1 2 1 1 -0.0000171497 -0.0000204434
|
|
1 2 2 1 -0.1980870246 -0.0000297715
|
|
1 2 3 1 0.0000200825 0.0000049749
|
|
1 2 1 2 0.3706271870 -0.0000000011
|
|
1 2 2 2 0.0000164720 0.0000158593
|
|
1 2 3 2 -0.0000279885 0.0000035954
|
|
|
|
2 2 1 1 -0.1980822707 -0.0000279953
|
|
2 2 2 1 0.0000072265 0.0000490627
|
|
2 2 3 1 -0.0000064403 0.0000245177
|
|
2 2 1 2 0.0000132068 -0.0000159444
|
|
2 2 2 2 0.3705612692 0.0000000862
|
|
2 2 3 2 0.0000246338 -0.0000067922
|
|
|
|
3 2 1 1 -0.0000235338 -0.0000054029
|
|
3 2 2 1 0.0000169768 0.0000201732
|
|
3 2 3 1 0.0000224423 -0.0000026158
|
|
3 2 1 2 -0.0000284577 -0.0000066729
|
|
3 2 2 2 0.0000259645 0.0000036274
|
|
3 2 3 2 0.6633847408 0.0000030786
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
|
|
Phonon energies in Hartree :
|
|
2.806958E-03 2.807003E-03 5.096079E-03 5.096709E-03 5.504427E-03
|
|
5.504568E-03
|
|
Phonon energies in meV :
|
|
- 7.638122E+01 7.638243E+01 1.386714E+02 1.386885E+02 1.497831E+02
|
|
- 1.497869E+02
|
|
Phonon frequencies in cm-1 :
|
|
- 6.160561E+02 6.160659E+02 1.118460E+03 1.118598E+03 1.208082E+03
|
|
- 1.208113E+03
|
|
Phonon frequencies in Thz :
|
|
- 1.846890E+01 1.846919E+01 3.353059E+01 3.353474E+01 3.621739E+01
|
|
- 3.621831E+01
|
|
Phonon energies in Kelvin :
|
|
- 8.863662E+02 8.863802E+02 1.609212E+03 1.609412E+03 1.738158E+03
|
|
- 1.738203E+03
|
|
Components of second-order derivatives of the electronic energy, EIGR2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -4.0429770030E+00 0.0000000000E+00
|
|
1 1 2 1 -2.4170286686E+00 1.4930850925E-05
|
|
1 1 3 1 -1.6259563269E+00 2.6317546171E-05
|
|
2 1 1 1 -2.4170286686E+00 -1.4930850925E-05
|
|
2 1 2 1 -4.0430099800E+00 0.0000000000E+00
|
|
2 1 3 1 -1.6259642991E+00 -1.0540681567E-05
|
|
3 1 1 1 -1.6259563269E+00 -2.6317546170E-05
|
|
3 1 2 1 -1.6259642991E+00 1.0540681568E-05
|
|
3 1 3 1 -3.2519262359E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
|
|
================================================================================
|
|
|
|
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
|
|
Warning : the total shift must be computed through anaddb,
|
|
here, only the contribution of one q point is printed.
|
|
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
|
|
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39271 1.40208
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
|
|
29.91320 37.89256 37.89763 38.15260
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.00508 -0.06067 -0.06659 -0.06145 -0.03544 -0.03544 -0.03544 -0.03531
|
|
0.02368 0.01846 0.02098 0.00558
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.13837 -1.65087 -1.81209 -1.67211 -0.96432 -0.96432 -0.96432 -0.96085
|
|
0.64426 0.50244 0.57079 0.15193
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 45 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 45, }
|
|
dimensions: {natom: 2, nkpt: 85, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 824, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 42.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 41.
|
|
|
|
mkfilename : get1den/=0, take file _DEN from output of DATASET 44.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
|
|
- 6.00000 4.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 4.35103316
|
|
--- l ekb(1:nproj) -->
|
|
0 6.431505 0.400560
|
|
1 -4.185684 -0.892924
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file teph_tdep_legacy_4o_DS42_WFK.nc
|
|
|
|
================================================================================
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS45_EIG
|
|
Non-SCF case, kpt 1 ( 1.00000 0.50000 0.00000), residuals and eigenvalues=
|
|
9.16E-03 1.24E-01 1.39E-01 4.53E-01 2.94E-01 2.02E-01 1.94E-01 2.45E-01
|
|
1.20E-01 7.23E-02 1.51E-01 1.03E-01
|
|
-1.7516E-01 -1.0351E-01 2.9697E-01 3.3698E-01 7.1901E-01 7.5111E-01
|
|
7.5969E-01 9.7588E-01 1.2158E+00 1.3033E+00 1.3958E+00 1.4407E+00
|
|
prteigrs : nnsclo,ikpt= 1 1 max resid (excl. the buffer)= 4.53142E-01
|
|
Non-SCF case, kpt 2 ( 0.95833 0.50000 0.00000), residuals and eigenvalues=
|
|
1.40E-01 1.46E-01 1.27E-01 1.26E-01 1.54E-01 1.36E-01 1.08E-01 1.22E-01
|
|
1.45E-01 1.27E-01 1.02E-01 1.05E-01
|
|
-1.7417E-01 -1.0524E-01 2.9064E-01 2.9840E-01 7.1648E-01 7.2519E-01
|
|
7.5138E-01 9.9883E-01 1.1990E+00 1.3050E+00 1.3665E+00 1.3924E+00
|
|
prteigrs : nnsclo,ikpt= 1 2 max resid (excl. the buffer)= 1.53568E-01
|
|
Non-SCF case, kpt 3 ( 0.91667 0.50000 0.00000), residuals and eigenvalues=
|
|
1.19E-01 1.19E-01 1.03E-01 1.06E-01 1.18E-01 1.14E-01 8.92E-02 1.06E-01
|
|
1.21E-01 1.07E-01 8.19E-02 8.67E-02
|
|
-1.7870E-01 -9.3866E-02 2.7321E-01 2.8303E-01 7.0184E-01 7.3828E-01
|
|
7.6840E-01 9.9292E-01 1.1769E+00 1.3006E+00 1.3650E+00 1.3891E+00
|
|
prteigrs : nnsclo,ikpt= 1 3 max resid (excl. the buffer)= 1.20935E-01
|
|
Non-SCF case, kpt 4 ( 0.87500 0.50000 0.00000), residuals and eigenvalues=
|
|
9.59E-02 9.92E-02 8.23E-02 8.19E-02 9.21E-02 7.97E-02 5.73E-02 9.12E-02
|
|
9.45E-02 8.50E-02 6.59E-02 7.31E-02
|
|
-1.8211E-01 -7.6345E-02 2.4573E-01 2.6595E-01 6.8085E-01 7.6352E-01
|
|
7.9656E-01 9.7647E-01 1.1530E+00 1.2929E+00 1.3763E+00 1.4010E+00
|
|
prteigrs : nnsclo,ikpt= 1 4 max resid (excl. the buffer)= 9.91561E-02
|
|
Non-SCF case, kpt 5 ( 0.83333 0.50000 0.00000), residuals and eigenvalues=
|
|
7.81E-02 7.72E-02 6.28E-02 6.68E-02 6.51E-02 6.55E-02 4.55E-02 7.82E-02
|
|
7.47E-02 6.82E-02 5.93E-02 6.14E-02
|
|
-1.8333E-01 -5.5183E-02 2.1287E-01 2.4791E-01 6.5827E-01 7.9819E-01
|
|
8.3046E-01 9.3503E-01 1.1432E+00 1.2862E+00 1.3883E+00 1.4383E+00
|
|
prteigrs : nnsclo,ikpt= 1 5 max resid (excl. the buffer)= 7.81817E-02
|
|
Non-SCF case, kpt 6 ( 0.79167 0.50000 0.00000), residuals and eigenvalues=
|
|
5.91E-02 6.02E-02 4.85E-02 4.87E-02 4.92E-02 4.45E-02 3.30E-02 6.22E-02
|
|
5.22E-02 4.87E-02 5.18E-02 5.13E-02
|
|
-1.8152E-01 -3.1246E-02 1.7807E-01 2.2954E-01 6.3730E-01 8.3671E-01
|
|
8.6950E-01 8.8160E-01 1.1408E+00 1.2798E+00 1.4014E+00 1.4893E+00
|
|
prteigrs : nnsclo,ikpt= 1 6 max resid (excl. the buffer)= 6.22198E-02
|
|
Non-SCF case, kpt 7 ( 0.75000 0.50000 0.00000), residuals and eigenvalues=
|
|
4.48E-02 4.36E-02 3.39E-02 3.85E-02 3.09E-02 3.68E-02 2.36E-02 5.17E-02
|
|
3.85E-02 3.64E-02 4.96E-02 4.50E-02
|
|
-1.7666E-01 -6.5756E-03 1.4386E-01 2.1195E-01 6.1778E-01 8.2040E-01
|
|
8.7733E-01 9.0733E-01 1.1504E+00 1.2749E+00 1.4209E+00 1.5488E+00
|
|
prteigrs : nnsclo,ikpt= 1 7 max resid (excl. the buffer)= 5.17346E-02
|
|
Non-SCF case, kpt 8 ( 0.70833 0.50000 0.00000), residuals and eigenvalues=
|
|
3.09E-02 3.08E-02 2.42E-02 2.55E-02 2.33E-02 2.38E-02 2.07E-02 3.51E-02
|
|
2.36E-02 2.27E-02 4.04E-02 3.70E-02
|
|
-1.6828E-01 1.4470E-02 1.1530E-01 1.9609E-01 6.0094E-01 7.6015E-01
|
|
9.1713E-01 9.4335E-01 1.1628E+00 1.2707E+00 1.4448E+00 1.6022E+00
|
|
prteigrs : nnsclo,ikpt= 1 8 max resid (excl. the buffer)= 3.51400E-02
|
|
Non-SCF case, kpt 9 ( 0.66667 0.50000 0.00000), residuals and eigenvalues=
|
|
1.97E-02 2.03E-02 1.79E-02 1.46E-02 1.97E-02 1.35E-02 1.80E-02 2.09E-02
|
|
1.42E-02 1.38E-02 2.96E-02 2.73E-02
|
|
-1.5648E-01 2.0069E-02 1.0388E-01 1.8248E-01 5.8681E-01 7.0277E-01
|
|
9.5383E-01 9.7319E-01 1.1826E+00 1.2673E+00 1.4747E+00 1.6350E+00
|
|
prteigrs : nnsclo,ikpt= 1 9 max resid (excl. the buffer)= 2.09270E-02
|
|
Non-SCF case, kpt 10 ( 0.62500 0.50000 0.00000), residuals and eigenvalues=
|
|
1.14E-02 1.11E-02 8.06E-03 1.01E-02 7.64E-03 1.08E-02 9.67E-03 1.30E-02
|
|
8.12E-03 8.08E-03 1.82E-02 1.86E-02
|
|
-1.4134E-01 3.0344E-03 1.1569E-01 1.7151E-01 5.7573E-01 6.5144E-01
|
|
9.8442E-01 9.9698E-01 1.2064E+00 1.2645E+00 1.5106E+00 1.6387E+00
|
|
prteigrs : nnsclo,ikpt= 1 10 max resid (excl. the buffer)= 1.30110E-02
|
|
Non-SCF case, kpt 11 ( 0.58333 0.50000 0.00000), residuals and eigenvalues=
|
|
4.97E-03 5.10E-03 4.58E-03 3.55E-03 5.40E-03 3.62E-03 5.06E-03 5.28E-03
|
|
3.83E-03 3.72E-03 8.49E-03 7.44E-03
|
|
-1.2292E-01 -2.3416E-02 1.3528E-01 1.6354E-01 5.6805E-01 6.0964E-01
|
|
1.0081E+00 1.0140E+00 1.2306E+00 1.2624E+00 1.5488E+00 1.6216E+00
|
|
prteigrs : nnsclo,ikpt= 1 11 max resid (excl. the buffer)= 5.39936E-03
|
|
Non-SCF case, kpt 12 ( 0.54167 0.50000 0.00000), residuals and eigenvalues=
|
|
1.45E-03 1.29E-03 7.83E-04 2.11E-03 4.81E-04 2.67E-03 1.40E-03 1.52E-03
|
|
1.21E-03 1.31E-03 1.85E-03 3.16E-03
|
|
-1.0152E-01 -5.1066E-02 1.5107E-01 1.5869E-01 5.6435E-01 5.8083E-01
|
|
1.0228E+00 1.0244E+00 1.2498E+00 1.2608E+00 1.5818E+00 1.6034E+00
|
|
prteigrs : nnsclo,ikpt= 1 12 max resid (excl. the buffer)= 2.66934E-03
|
|
Non-SCF case, kpt 13 ( 0.50000 0.50000 0.00000), residuals and eigenvalues=
|
|
5.34E-15 5.92E-15 8.44E-15 8.27E-15 8.27E-15 1.07E-14 1.19E-14 1.25E-14
|
|
1.36E-14 1.38E-14 1.47E-13 2.38E-13
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
Non-SCF case, kpt 14 ( 0.50000 0.53571 0.03571), residuals and eigenvalues=
|
|
2.89E-04 4.81E-04 3.98E-04 2.71E-03 2.81E-03 4.51E-04 5.64E-04 4.06E-04
|
|
5.09E-04 1.49E-03 2.42E-03 4.92E-04
|
|
-7.6181E-02 -7.6180E-02 1.5293E-01 1.5293E-01 5.7428E-01 5.7428E-01
|
|
1.0245E+00 1.0245E+00 1.2544E+00 1.2544E+00 1.5880E+00 1.5880E+00
|
|
prteigrs : nnsclo,ikpt= 1 14 max resid (excl. the buffer)= 2.81244E-03
|
|
Non-SCF case, kpt 15 ( 0.50000 0.57143 0.07143), residuals and eigenvalues=
|
|
1.01E-03 1.83E-03 9.12E-04 1.09E-02 1.12E-02 1.11E-03 2.41E-03 1.82E-03
|
|
1.90E-03 5.60E-03 9.17E-03 1.74E-03
|
|
-7.2575E-02 -7.2574E-02 1.4159E-01 1.4159E-01 5.9545E-01 5.9545E-01
|
|
1.0139E+00 1.0139E+00 1.2424E+00 1.2425E+00 1.5707E+00 1.5708E+00
|
|
prteigrs : nnsclo,ikpt= 1 15 max resid (excl. the buffer)= 1.12360E-02
|
|
Non-SCF case, kpt 16 ( 0.50000 0.60714 0.10714), residuals and eigenvalues=
|
|
1.88E-03 3.75E-03 2.31E-04 2.43E-02 2.51E-02 5.50E-04 6.13E-03 8.28E-03
|
|
3.61E-03 9.39E-03 2.07E-02 1.03E-03
|
|
-6.6921E-02 -6.6885E-02 1.2564E-01 1.2565E-01 6.2771E-01 6.2774E-01
|
|
9.9500E-01 9.9504E-01 1.2262E+00 1.2265E+00 1.5529E+00 1.5530E+00
|
|
prteigrs : nnsclo,ikpt= 1 16 max resid (excl. the buffer)= 2.51078E-02
|
|
Non-SCF case, kpt 17 ( 0.50000 0.64286 0.14286), residuals and eigenvalues=
|
|
3.20E-03 6.64E-03 6.18E-04 4.29E-02 4.44E-02 9.69E-04 1.27E-02 2.04E-02
|
|
7.00E-03 1.29E-02 3.72E-02 2.69E-03
|
|
-5.9775E-02 -5.9647E-02 1.0808E-01 1.0813E-01 6.6797E-01 6.6809E-01
|
|
9.6714E-01 9.6722E-01 1.2104E+00 1.2108E+00 1.5388E+00 1.5393E+00
|
|
prteigrs : nnsclo,ikpt= 1 17 max resid (excl. the buffer)= 4.43528E-02
|
|
Non-SCF case, kpt 18 ( 0.50000 0.67857 0.17857), residuals and eigenvalues=
|
|
4.74E-03 1.08E-02 2.09E-03 6.64E-02 6.87E-02 1.98E-03 2.33E-02 3.61E-02
|
|
1.24E-02 1.68E-02 5.81E-02 3.84E-03
|
|
-5.2217E-02 -5.1873E-02 9.1921E-02 9.2038E-02 7.1292E-01 7.1324E-01
|
|
9.3172E-01 9.3188E-01 1.1983E+00 1.1988E+00 1.5293E+00 1.5312E+00
|
|
prteigrs : nnsclo,ikpt= 1 18 max resid (excl. the buffer)= 6.87111E-02
|
|
Non-SCF case, kpt 19 ( 0.50000 0.71429 0.21429), residuals and eigenvalues=
|
|
6.24E-03 1.51E-02 2.98E-03 9.60E-02 9.92E-02 3.17E-03 3.68E-02 5.41E-02
|
|
2.04E-02 2.19E-02 8.18E-02 7.54E-03
|
|
-4.6149E-02 -4.5426E-02 8.0314E-02 8.0360E-02 7.5825E-01 7.5879E-01
|
|
8.9295E-01 8.9341E-01 1.1910E+00 1.1912E+00 1.5239E+00 1.5284E+00
|
|
prteigrs : nnsclo,ikpt= 1 19 max resid (excl. the buffer)= 9.91895E-02
|
|
Non-SCF case, kpt 20 ( 0.50000 0.75000 0.25000), residuals and eigenvalues=
|
|
6.30E-03 2.16E-02 6.48E-03 1.29E-01 1.33E-01 3.78E-03 5.68E-02 7.96E-02
|
|
3.02E-02 2.47E-02 1.11E-01 1.08E-02
|
|
-4.3703E-02 -4.2172E-02 7.6023E-02 7.6090E-02 7.8683E-01 7.8808E-01
|
|
8.6813E-01 8.6916E-01 1.1886E+00 1.1893E+00 1.5222E+00 1.5317E+00
|
|
prteigrs : nnsclo,ikpt= 1 20 max resid (excl. the buffer)= 1.33315E-01
|
|
Non-SCF case, kpt 21 ( 0.50000 0.78571 0.28571), residuals and eigenvalues=
|
|
5.68E-03 3.01E-02 1.22E-02 1.65E-01 1.71E-01 3.92E-03 8.19E-02 1.10E-01
|
|
4.35E-02 1.50E-01 2.34E-02 1.42E-02
|
|
-4.6013E-02 -4.3985E-02 8.0497E-02 8.0584E-02 7.6408E-01 7.6799E-01
|
|
8.8963E-01 8.9058E-01 1.1931E+00 1.1934E+00 1.5243E+00 1.5441E+00
|
|
prteigrs : nnsclo,ikpt= 1 21 max resid (excl. the buffer)= 1.70910E-01
|
|
Non-SCF case, kpt 22 ( 0.50000 0.82143 0.32143), residuals and eigenvalues=
|
|
6.13E-03 3.75E-02 1.61E-02 2.09E-01 2.17E-01 7.72E-03 1.08E-01 1.41E-01
|
|
5.89E-02 1.87E-01 3.09E-02 2.25E-02
|
|
-5.2101E-02 -4.9410E-02 9.2821E-02 9.2856E-02 7.2158E-01 7.2906E-01
|
|
9.2959E-01 9.3036E-01 1.2014E+00 1.2022E+00 1.5302E+00 1.5611E+00
|
|
prteigrs : nnsclo,ikpt= 1 22 max resid (excl. the buffer)= 2.17429E-01
|
|
Non-SCF case, kpt 23 ( 0.50000 0.85714 0.35714), residuals and eigenvalues=
|
|
5.31E-03 4.96E-02 2.32E-02 2.51E-01 2.61E-01 1.43E-01 1.80E-03 1.82E-01
|
|
8.19E-02 2.31E-01 3.80E-02 2.61E-02
|
|
-5.9416E-02 -5.5105E-02 1.0940E-01 1.0955E-01 6.7845E-01 6.8981E-01
|
|
9.6631E-01 9.6772E-01 1.2158E+00 1.2164E+00 1.5403E+00 1.5881E+00
|
|
prteigrs : nnsclo,ikpt= 1 23 max resid (excl. the buffer)= 2.61133E-01
|
|
Non-SCF case, kpt 24 ( 0.50000 0.89286 0.39286), residuals and eigenvalues=
|
|
5.75E-03 6.46E-02 3.13E-02 2.94E-01 2.99E-01 1.80E-01 3.42E-02 2.27E-01
|
|
7.04E-02 2.82E-01 4.90E-02 2.87E-02
|
|
-6.6229E-02 -5.9708E-02 1.2767E-01 1.2793E-01 6.3960E-01 6.5630E-01
|
|
9.9516E-01 9.9680E-01 1.2340E+00 1.2358E+00 1.5549E+00 1.6258E+00
|
|
prteigrs : nnsclo,ikpt= 1 24 max resid (excl. the buffer)= 2.99417E-01
|
|
Non-SCF case, kpt 25 ( 0.50000 0.92857 0.42857), residuals and eigenvalues=
|
|
6.89E-03 8.31E-02 4.09E-02 3.36E-01 3.33E-01 2.19E-01 6.51E-02 2.78E-01
|
|
6.12E-02 3.43E-01 6.93E-02 3.05E-02
|
|
-7.1450E-02 -6.2219E-02 1.4482E-01 1.4525E-01 6.0818E-01 6.2979E-01
|
|
1.0151E+00 1.0165E+00 1.2540E+00 1.2588E+00 1.5730E+00 1.6748E+00
|
|
prteigrs : nnsclo,ikpt= 1 25 max resid (excl. the buffer)= 3.42556E-01
|
|
Non-SCF case, kpt 26 ( 0.50000 0.96429 0.46429), residuals and eigenvalues=
|
|
7.74E-03 9.62E-02 4.76E-02 3.92E-01 3.88E-01 2.54E-01 7.79E-02 3.30E-01
|
|
7.64E-02 3.99E-01 8.24E-02 4.03E-02
|
|
-7.4616E-02 -6.2899E-02 1.6012E-01 1.6045E-01 5.8852E-01 6.1536E-01
|
|
1.0285E+00 1.0298E+00 1.2651E+00 1.2786E+00 1.5914E+00 1.7320E+00
|
|
prteigrs : nnsclo,ikpt= 1 26 max resid (excl. the buffer)= 3.99073E-01
|
|
Non-SCF case, kpt 27 ( 0.50000 1.00000 0.50000), residuals and eigenvalues=
|
|
9.25E-03 1.21E-01 5.88E-02 4.32E-01 4.04E-01 2.93E-01 9.72E-02 3.95E-01
|
|
7.89E-02 4.75E-01 1.15E-01 4.05E-02
|
|
-7.4935E-02 -6.0115E-02 1.6812E-01 1.6945E-01 5.8091E-01 6.1433E-01
|
|
1.0337E+00 1.0356E+00 1.2743E+00 1.2991E+00 1.6002E+00 1.7981E+00
|
|
prteigrs : nnsclo,ikpt= 1 27 max resid (excl. the buffer)= 4.74771E-01
|
|
Non-SCF case, kpt 28 ( 0.53571 1.00000 0.53571), residuals and eigenvalues=
|
|
6.51E-03 1.14E-01 5.76E-02 3.63E-01 3.19E-01 2.94E-01 8.47E-02 3.51E-01
|
|
4.60E-01 7.39E-02 1.21E-01 2.94E-02
|
|
-1.1846E-01 -2.1031E-02 1.6809E-01 1.6851E-01 5.9131E-01 6.0034E-01
|
|
1.0272E+00 1.0289E+00 1.2843E+00 1.2875E+00 1.6050E+00 1.7806E+00
|
|
prteigrs : nnsclo,ikpt= 1 28 max resid (excl. the buffer)= 4.60265E-01
|
|
Non-SCF case, kpt 29 ( 0.57143 1.00000 0.57143), residuals and eigenvalues=
|
|
4.03E-03 9.68E-02 4.94E-02 3.14E-01 2.82E-01 2.75E-01 7.73E-02 3.06E-01
|
|
4.20E-01 6.78E-02 1.06E-01 3.30E-02
|
|
-1.5944E-01 2.0922E-02 1.7229E-01 1.7358E-01 5.8727E-01 6.0878E-01
|
|
1.0096E+00 1.0145E+00 1.2655E+00 1.2802E+00 1.6236E+00 1.7629E+00
|
|
prteigrs : nnsclo,ikpt= 1 29 max resid (excl. the buffer)= 4.20130E-01
|
|
Non-SCF case, kpt 30 ( 0.60714 1.00000 0.60714), residuals and eigenvalues=
|
|
3.55E-03 8.87E-02 4.59E-02 2.57E-01 2.59E-01 2.15E-01 6.51E-02 2.58E-01
|
|
3.82E-01 6.50E-02 1.11E-01 3.45E-02
|
|
-1.9782E-01 6.4087E-02 1.7847E-01 1.8019E-01 5.7559E-01 6.2999E-01
|
|
9.8205E-01 9.8932E-01 1.2459E+00 1.2797E+00 1.6510E+00 1.7362E+00
|
|
prteigrs : nnsclo,ikpt= 1 30 max resid (excl. the buffer)= 3.81781E-01
|
|
Non-SCF case, kpt 31 ( 0.64286 1.00000 0.64286), residuals and eigenvalues=
|
|
2.55E-03 7.97E-02 4.22E-02 2.08E-01 2.30E-01 1.60E-01 5.33E-02 2.05E-01
|
|
3.32E-01 6.24E-02 1.14E-01 4.09E-02
|
|
-2.3320E-01 1.0796E-01 1.8880E-01 1.8980E-01 5.6446E-01 6.5739E-01
|
|
9.4907E-01 9.5583E-01 1.2256E+00 1.2679E+00 1.6645E+00 1.7035E+00
|
|
prteigrs : nnsclo,ikpt= 1 31 max resid (excl. the buffer)= 3.32024E-01
|
|
Non-SCF case, kpt 32 ( 0.67857 1.00000 0.67857), residuals and eigenvalues=
|
|
1.87E-03 7.01E-02 3.85E-02 1.65E-01 1.97E-01 1.24E-01 4.18E-02 1.49E-01
|
|
2.75E-01 5.67E-02 1.15E-01 4.43E-02
|
|
-2.6553E-01 1.5173E-01 2.0228E-01 2.0406E-01 5.5738E-01 6.9106E-01
|
|
9.1228E-01 9.1598E-01 1.2061E+00 1.2487E+00 1.6431E+00 1.6737E+00
|
|
prteigrs : nnsclo,ikpt= 1 32 max resid (excl. the buffer)= 2.75290E-01
|
|
Non-SCF case, kpt 33 ( 0.71429 1.00000 0.71429), residuals and eigenvalues=
|
|
9.55E-04 5.56E-02 3.07E-02 1.31E-01 1.60E-01 9.70E-02 3.46E-02 1.23E-01
|
|
2.22E-01 4.68E-02 9.07E-02 4.03E-02
|
|
-2.9476E-01 1.9444E-01 2.1980E-01 2.2169E-01 5.5674E-01 7.3007E-01
|
|
8.7301E-01 8.7418E-01 1.1832E+00 1.2291E+00 1.6012E+00 1.6401E+00
|
|
prteigrs : nnsclo,ikpt= 1 33 max resid (excl. the buffer)= 2.22257E-01
|
|
Non-SCF case, kpt 34 ( 0.75000 1.00000 0.75000), residuals and eigenvalues=
|
|
6.41E-04 4.58E-02 2.66E-02 9.89E-02 1.25E-01 2.38E-02 7.05E-02 8.00E-02
|
|
3.83E-02 1.70E-01 8.32E-02 3.29E-02
|
|
-3.2073E-01 2.3521E-01 2.4058E-01 2.4259E-01 5.6081E-01 7.7350E-01
|
|
8.3175E-01 8.3227E-01 1.1645E+00 1.2085E+00 1.5515E+00 1.5936E+00
|
|
prteigrs : nnsclo,ikpt= 1 34 max resid (excl. the buffer)= 1.69554E-01
|
|
Non-SCF case, kpt 35 ( 0.77500 0.97500 0.75000), residuals and eigenvalues=
|
|
3.03E-04 2.93E-02 1.70E-02 6.40E-02 8.10E-02 1.55E-02 4.64E-02 5.14E-02
|
|
2.58E-02 1.11E-01 5.34E-02 2.15E-02
|
|
-3.3610E-01 2.4427E-01 2.5404E-01 2.7422E-01 5.6873E-01 7.9991E-01
|
|
8.0240E-01 8.0822E-01 1.1502E+00 1.1927E+00 1.4754E+00 1.5621E+00
|
|
prteigrs : nnsclo,ikpt= 1 35 max resid (excl. the buffer)= 1.10973E-01
|
|
Non-SCF case, kpt 36 ( 0.80000 0.95000 0.75000), residuals and eigenvalues=
|
|
1.24E-04 1.65E-02 9.58E-03 3.63E-02 4.60E-02 8.84E-03 2.66E-02 2.90E-02
|
|
1.50E-02 6.36E-02 3.00E-02 1.22E-02
|
|
-3.4810E-01 2.4701E-01 2.6349E-01 3.0932E-01 5.8494E-01 7.6635E-01
|
|
7.7236E-01 8.4623E-01 1.1434E+00 1.1771E+00 1.4019E+00 1.5367E+00
|
|
prteigrs : nnsclo,ikpt= 1 36 max resid (excl. the buffer)= 6.36049E-02
|
|
Non-SCF case, kpt 37 ( 0.82500 0.92500 0.75000), residuals and eigenvalues=
|
|
4.10E-05 7.33E-03 4.26E-03 1.62E-02 2.05E-02 3.96E-03 1.20E-02 1.29E-02
|
|
6.84E-03 2.87E-02 1.33E-02 5.45E-03
|
|
-3.5669E-01 2.4854E-01 2.6934E-01 3.4021E-01 6.0726E-01 7.3526E-01
|
|
7.4227E-01 8.8316E-01 1.1446E+00 1.1638E+00 1.3337E+00 1.5185E+00
|
|
prteigrs : nnsclo,ikpt= 1 37 max resid (excl. the buffer)= 2.86760E-02
|
|
Non-SCF case, kpt 38 ( 0.85000 0.90000 0.75000), residuals and eigenvalues=
|
|
8.18E-06 1.83E-03 1.07E-03 4.07E-03 5.18E-03 1.03E-03 3.02E-03 3.24E-03
|
|
1.80E-03 7.23E-03 3.30E-03 1.37E-03
|
|
-3.6185E-01 2.4931E-01 2.7240E-01 3.6231E-01 6.3183E-01 7.1247E-01
|
|
7.1397E-01 9.1160E-01 1.1537E+00 1.1550E+00 1.2782E+00 1.5077E+00
|
|
prteigrs : nnsclo,ikpt= 1 38 max resid (excl. the buffer)= 7.23344E-03
|
|
Non-SCF case, kpt 39 ( 0.87500 0.87500 0.75000), residuals and eigenvalues=
|
|
6.61E-09 4.82E-10 1.21E-09 1.45E-09 4.85E-09 2.89E-09 7.00E-10 6.48E-10
|
|
2.70E-09 3.58E-09 6.00E-09 5.84E-06
|
|
-3.6358E-01 2.4955E-01 2.7333E-01 3.7052E-01 6.4649E-01 6.9826E-01
|
|
7.0395E-01 9.2258E-01 1.1519E+00 1.1616E+00 1.2532E+00 1.5041E+00
|
|
Non-SCF case, kpt 40 ( 0.88889 0.88889 0.72222), residuals and eigenvalues=
|
|
6.06E-05 1.67E-03 2.13E-03 1.29E-03 1.95E-03 1.23E-03 1.42E-03 1.51E-03
|
|
1.56E-03 8.91E-04 1.53E-03 5.45E-03
|
|
-3.5245E-01 2.1236E-01 2.6761E-01 3.6150E-01 6.5821E-01 7.1075E-01
|
|
7.1391E-01 9.2245E-01 1.1532E+00 1.1579E+00 1.2549E+00 1.4701E+00
|
|
prteigrs : nnsclo,ikpt= 1 40 max resid (excl. the buffer)= 2.12572E-03
|
|
Non-SCF case, kpt 41 ( 0.90278 0.90278 0.69444), residuals and eigenvalues=
|
|
8.82E-05 6.15E-03 7.46E-03 3.37E-03 7.80E-03 2.37E-03 5.06E-03 5.16E-03
|
|
4.47E-03 2.95E-03 2.71E-03 3.57E-03
|
|
-3.3820E-01 1.6582E-01 2.7004E-01 3.4955E-01 6.7180E-01 7.1591E-01
|
|
7.2518E-01 9.2749E-01 1.1553E+00 1.1612E+00 1.2618E+00 1.4311E+00
|
|
prteigrs : nnsclo,ikpt= 1 41 max resid (excl. the buffer)= 7.80374E-03
|
|
Non-SCF case, kpt 42 ( 0.91667 0.91667 0.66667), residuals and eigenvalues=
|
|
2.76E-04 1.41E-02 1.74E-02 6.79E-03 1.76E-02 5.09E-03 1.29E-02 1.21E-02
|
|
1.13E-02 6.73E-03 5.32E-03 5.15E-03
|
|
-3.2088E-01 1.1797E-01 2.7411E-01 3.3666E-01 6.8435E-01 7.1817E-01
|
|
7.3298E-01 9.3702E-01 1.1625E+00 1.1685E+00 1.2713E+00 1.3998E+00
|
|
prteigrs : nnsclo,ikpt= 1 42 max resid (excl. the buffer)= 1.75529E-02
|
|
Non-SCF case, kpt 43 ( 0.93056 0.93056 0.63889), residuals and eigenvalues=
|
|
6.07E-04 2.53E-02 3.03E-02 1.17E-02 3.11E-02 8.03E-03 2.51E-02 2.08E-02
|
|
1.95E-02 1.12E-02 7.65E-03 8.58E-03
|
|
-3.0058E-01 7.0629E-02 2.7866E-01 3.2425E-01 6.9424E-01 7.1865E-01
|
|
7.3770E-01 9.4869E-01 1.1637E+00 1.1926E+00 1.2827E+00 1.3754E+00
|
|
prteigrs : nnsclo,ikpt= 1 43 max resid (excl. the buffer)= 3.11042E-02
|
|
Non-SCF case, kpt 44 ( 0.94444 0.94444 0.61111), residuals and eigenvalues=
|
|
9.21E-04 4.04E-02 4.75E-02 1.56E-02 4.83E-02 1.18E-02 3.89E-02 3.29E-02
|
|
3.28E-02 1.67E-02 1.14E-02 1.27E-02
|
|
-2.7744E-01 2.4611E-02 2.8370E-01 3.1326E-01 7.0114E-01 7.1762E-01
|
|
7.4017E-01 9.5930E-01 1.1675E+00 1.2260E+00 1.2946E+00 1.3569E+00
|
|
prteigrs : nnsclo,ikpt= 1 44 max resid (excl. the buffer)= 4.82730E-02
|
|
Non-SCF case, kpt 45 ( 0.95833 0.95833 0.58333), residuals and eigenvalues=
|
|
1.73E-03 5.88E-02 6.71E-02 2.23E-02 6.77E-02 1.57E-02 5.88E-02 4.69E-02
|
|
4.59E-02 2.19E-02 1.51E-02 1.93E-02
|
|
-2.5174E-01 -1.8986E-02 2.8829E-01 3.0429E-01 7.0570E-01 7.1629E-01
|
|
7.4196E-01 9.6632E-01 1.1753E+00 1.2661E+00 1.3042E+00 1.3453E+00
|
|
prteigrs : nnsclo,ikpt= 1 45 max resid (excl. the buffer)= 6.76988E-02
|
|
Non-SCF case, kpt 46 ( 0.97222 0.97222 0.55556), residuals and eigenvalues=
|
|
3.03E-03 8.18E-02 9.04E-02 2.54E-02 2.12E-02 9.02E-02 7.60E-02 6.25E-02
|
|
6.46E-02 2.84E-02 2.23E-02 2.35E-02
|
|
-2.2424E-01 -5.9207E-02 2.9302E-01 2.9764E-01 7.0908E-01 7.1578E-01
|
|
7.4348E-01 9.7111E-01 1.1865E+00 1.3037E+00 1.3084E+00 1.3467E+00
|
|
prteigrs : nnsclo,ikpt= 1 46 max resid (excl. the buffer)= 9.04094E-02
|
|
Non-SCF case, kpt 47 ( 0.98611 0.98611 0.52778), residuals and eigenvalues=
|
|
4.79E-03 1.08E-01 1.18E-01 3.29E-02 2.56E-02 1.14E-01 1.01E-01 8.02E-02
|
|
7.84E-02 3.35E-02 2.90E-02 3.06E-02
|
|
-1.9717E-01 -9.3195E-02 2.9362E-01 2.9646E-01 7.1343E-01 7.1539E-01
|
|
7.4483E-01 9.7209E-01 1.1977E+00 1.2965E+00 1.3457E+00 1.3551E+00
|
|
prteigrs : nnsclo,ikpt= 1 47 max resid (excl. the buffer)= 1.17584E-01
|
|
Non-SCF case, kpt 48 ( 1.00000 1.00000 0.50000), residuals and eigenvalues=
|
|
8.20E-03 1.39E-01 1.48E-01 3.44E-02 3.27E-02 1.37E-01 1.25E-01 9.50E-02
|
|
4.20E-02 9.21E-02 4.02E-02 3.91E-02
|
|
-1.8158E-01 -1.1029E-01 2.9251E-01 2.9939E-01 7.1659E-01 7.2057E-01
|
|
7.4627E-01 9.7413E-01 1.2029E+00 1.2932E+00 1.3609E+00 1.3673E+00
|
|
prteigrs : nnsclo,ikpt= 1 48 max resid (excl. the buffer)= 1.47640E-01
|
|
Non-SCF case, kpt 49 ( 0.97500 1.00000 0.52500), residuals and eigenvalues=
|
|
6.12E-03 1.12E-01 1.20E-01 3.02E-02 2.99E-02 1.18E-01 1.01E-01 7.98E-02
|
|
3.84E-02 8.60E-02 3.32E-02 3.37E-02
|
|
-1.9458E-01 -9.5603E-02 2.9149E-01 2.9647E-01 7.1078E-01 7.2012E-01
|
|
7.4668E-01 9.7394E-01 1.1966E+00 1.2957E+00 1.3471E+00 1.3608E+00
|
|
prteigrs : nnsclo,ikpt= 1 49 max resid (excl. the buffer)= 1.20163E-01
|
|
Non-SCF case, kpt 50 ( 0.95000 1.00000 0.55000), residuals and eigenvalues=
|
|
3.38E-03 8.80E-02 9.62E-02 3.14E-02 2.60E-02 9.89E-02 8.12E-02 6.95E-02
|
|
7.35E-02 2.95E-02 2.47E-02 2.53E-02
|
|
-2.1700E-01 -6.4978E-02 2.8747E-01 2.9246E-01 7.0137E-01 7.2836E-01
|
|
7.5009E-01 9.6989E-01 1.1833E+00 1.2908E+00 1.3287E+00 1.3579E+00
|
|
prteigrs : nnsclo,ikpt= 1 50 max resid (excl. the buffer)= 9.89449E-02
|
|
Non-SCF case, kpt 51 ( 0.92500 1.00000 0.57500), residuals and eigenvalues=
|
|
2.38E-03 6.94E-02 7.52E-02 3.11E-02 2.77E-02 8.34E-02 6.20E-02 5.99E-02
|
|
6.95E-02 2.60E-02 2.19E-02 2.06E-02
|
|
-2.3991E-01 -2.8094E-02 2.8073E-01 2.8890E-01 6.8934E-01 7.4190E-01
|
|
7.5748E-01 9.5862E-01 1.1704E+00 1.2630E+00 1.3398E+00 1.3579E+00
|
|
prteigrs : nnsclo,ikpt= 1 51 max resid (excl. the buffer)= 8.34465E-02
|
|
Non-SCF case, kpt 52 ( 0.90000 1.00000 0.60000), residuals and eigenvalues=
|
|
1.30E-03 5.30E-02 5.82E-02 3.52E-02 7.26E-02 2.76E-02 5.00E-02 5.44E-02
|
|
6.58E-02 2.15E-02 1.93E-02 1.82E-02
|
|
-2.6076E-01 1.2331E-02 2.7241E-01 2.8422E-01 6.7424E-01 7.5810E-01
|
|
7.6834E-01 9.3255E-01 1.1651E+00 1.2354E+00 1.3612E+00 1.3619E+00
|
|
prteigrs : nnsclo,ikpt= 1 52 max resid (excl. the buffer)= 7.26161E-02
|
|
Non-SCF case, kpt 53 ( 0.87500 1.00000 0.62500), residuals and eigenvalues=
|
|
1.14E-03 4.17E-02 4.37E-02 4.03E-02 6.68E-02 3.37E-02 3.74E-02 5.31E-02
|
|
7.16E-02 2.01E-02 2.09E-02 1.56E-02
|
|
-2.7883E-01 5.4807E-02 2.6417E-01 2.7973E-01 6.5659E-01 7.7604E-01
|
|
7.8166E-01 8.9596E-01 1.1697E+00 1.2131E+00 1.3700E+00 1.3902E+00
|
|
prteigrs : nnsclo,ikpt= 1 53 max resid (excl. the buffer)= 7.15707E-02
|
|
Non-SCF case, kpt 54 ( 0.85000 1.00000 0.65000), residuals and eigenvalues=
|
|
6.74E-04 3.44E-02 3.23E-02 4.74E-02 6.68E-02 3.69E-02 2.96E-02 5.33E-02
|
|
8.05E-02 2.01E-02 2.60E-02 1.46E-02
|
|
-2.9381E-01 9.8243E-02 2.5644E-01 2.7455E-01 6.3595E-01 7.9364E-01
|
|
7.9682E-01 8.5620E-01 1.1786E+00 1.1962E+00 1.3858E+00 1.4253E+00
|
|
prteigrs : nnsclo,ikpt= 1 54 max resid (excl. the buffer)= 8.05086E-02
|
|
Non-SCF case, kpt 55 ( 0.82500 1.00000 0.67500), residuals and eigenvalues=
|
|
4.82E-04 3.07E-02 2.48E-02 5.76E-02 7.23E-02 4.67E-02 2.45E-02 6.08E-02
|
|
9.71E-02 2.19E-02 3.20E-02 1.60E-02
|
|
-3.0555E-01 1.4076E-01 2.5019E-01 2.6918E-01 6.1310E-01 8.0777E-01
|
|
8.1091E-01 8.2172E-01 1.1775E+00 1.1938E+00 1.4098E+00 1.4670E+00
|
|
prteigrs : nnsclo,ikpt= 1 55 max resid (excl. the buffer)= 9.70779E-02
|
|
Non-SCF case, kpt 56 ( 0.80000 1.00000 0.70000), residuals and eigenvalues=
|
|
4.34E-04 3.21E-02 2.11E-02 6.82E-02 8.55E-02 5.14E-02 2.11E-02 6.34E-02
|
|
1.17E-01 2.63E-02 4.62E-02 1.86E-02
|
|
-3.1397E-01 1.8007E-01 2.4592E-01 2.6247E-01 5.9072E-01 7.9389E-01
|
|
8.2103E-01 8.2423E-01 1.1685E+00 1.2025E+00 1.4427E+00 1.5154E+00
|
|
prteigrs : nnsclo,ikpt= 1 56 max resid (excl. the buffer)= 1.16518E-01
|
|
Non-SCF case, kpt 57 ( 0.77500 1.00000 0.72500), residuals and eigenvalues=
|
|
4.31E-04 3.59E-02 2.09E-02 8.38E-02 1.02E-01 6.37E-02 2.33E-02 7.78E-02
|
|
1.42E-01 3.14E-02 5.75E-02 2.89E-02
|
|
-3.1905E-01 2.1313E-01 2.4328E-01 2.5335E-01 5.7218E-01 7.7856E-01
|
|
8.2874E-01 8.3134E-01 1.1624E+00 1.2085E+00 1.4876E+00 1.5669E+00
|
|
prteigrs : nnsclo,ikpt= 1 57 max resid (excl. the buffer)= 1.42398E-01
|
|
Non-SCF case, kpt 58 ( 0.75000 1.00000 0.75000), residuals and eigenvalues=
|
|
6.41E-04 4.58E-02 2.66E-02 9.89E-02 1.25E-01 2.38E-02 7.05E-02 8.00E-02
|
|
3.83E-02 1.70E-01 8.32E-02 3.29E-02
|
|
-3.2073E-01 2.3521E-01 2.4058E-01 2.4259E-01 5.6081E-01 7.7350E-01
|
|
8.3175E-01 8.3227E-01 1.1645E+00 1.2085E+00 1.5515E+00 1.5936E+00
|
|
prteigrs : nnsclo,ikpt= 1 58 max resid (excl. the buffer)= 1.69554E-01
|
|
Non-SCF case, kpt 59 ( 0.78571 1.00000 0.78571), residuals and eigenvalues=
|
|
4.24E-04 3.59E-02 2.25E-02 7.21E-02 9.33E-02 1.49E-02 4.78E-02 4.76E-02
|
|
2.93E-02 1.24E-01 7.09E-02 2.58E-02
|
|
-3.4340E-01 2.6435E-01 2.6608E-01 2.7336E-01 5.6737E-01 7.8984E-01
|
|
7.9012E-01 8.1955E-01 1.1485E+00 1.1868E+00 1.5078E+00 1.5468E+00
|
|
prteigrs : nnsclo,ikpt= 1 59 max resid (excl. the buffer)= 1.23901E-01
|
|
Non-SCF case, kpt 60 ( 0.82143 1.00000 0.82143), residuals and eigenvalues=
|
|
1.92E-04 2.54E-02 1.59E-02 5.04E-02 6.56E-02 1.09E-02 3.41E-02 3.45E-02
|
|
2.16E-02 8.71E-02 4.86E-02 1.84E-02
|
|
-3.6267E-01 2.9050E-01 2.9184E-01 3.0808E-01 5.7507E-01 7.4833E-01
|
|
7.4836E-01 8.6368E-01 1.1405E+00 1.1649E+00 1.4766E+00 1.5042E+00
|
|
prteigrs : nnsclo,ikpt= 1 60 max resid (excl. the buffer)= 8.70518E-02
|
|
Non-SCF case, kpt 61 ( 0.85714 1.00000 0.85714), residuals and eigenvalues=
|
|
1.00E-04 1.70E-02 1.17E-02 3.17E-02 4.24E-02 4.97E-03 1.99E-02 1.83E-02
|
|
1.41E-02 5.46E-02 3.35E-02 1.23E-02
|
|
-3.7851E-01 3.1810E-01 3.1901E-01 3.3853E-01 5.8325E-01 7.0761E-01
|
|
7.0767E-01 8.9789E-01 1.1440E+00 1.1511E+00 1.4464E+00 1.4681E+00
|
|
prteigrs : nnsclo,ikpt= 1 61 max resid (excl. the buffer)= 5.46338E-02
|
|
Non-SCF case, kpt 62 ( 0.89286 1.00000 0.89286), residuals and eigenvalues=
|
|
4.89E-05 9.72E-03 7.67E-03 1.78E-02 2.40E-02 1.76E-03 1.07E-02 9.02E-03
|
|
8.05E-03 3.03E-02 1.95E-02 7.35E-03
|
|
-3.9087E-01 3.4596E-01 3.4644E-01 3.6391E-01 5.9086E-01 6.6947E-01
|
|
6.6948E-01 9.1605E-01 1.1258E+00 1.1866E+00 1.4236E+00 1.4395E+00
|
|
prteigrs : nnsclo,ikpt= 1 62 max resid (excl. the buffer)= 3.03032E-02
|
|
Non-SCF case, kpt 63 ( 0.92857 1.00000 0.92857), residuals and eigenvalues=
|
|
2.13E-05 4.69E-03 4.20E-03 8.22E-03 1.07E-02 1.16E-03 5.39E-03 3.91E-03
|
|
3.87E-03 1.42E-02 8.76E-03 3.72E-03
|
|
-3.9972E-01 3.7185E-01 3.7198E-01 3.8321E-01 5.9710E-01 6.3618E-01
|
|
6.3622E-01 9.2085E-01 1.1115E+00 1.2451E+00 1.4075E+00 1.4188E+00
|
|
prteigrs : nnsclo,ikpt= 1 63 max resid (excl. the buffer)= 1.41848E-02
|
|
Non-SCF case, kpt 64 ( 0.96429 1.00000 0.96429), residuals and eigenvalues=
|
|
5.14E-06 1.33E-03 1.12E-03 2.09E-03 2.68E-03 4.69E-04 1.46E-03 1.00E-03
|
|
9.94E-04 4.47E-03 2.43E-03 1.12E-03
|
|
-4.0504E-01 3.9166E-01 3.9173E-01 3.9526E-01 6.0120E-01 6.1187E-01
|
|
6.1188E-01 9.2008E-01 1.1024E+00 1.3182E+00 1.3989E+00 1.4063E+00
|
|
prteigrs : nnsclo,ikpt= 1 64 max resid (excl. the buffer)= 4.46772E-03
|
|
Non-SCF case, kpt 65 ( 1.00000 1.00000 1.00000), residuals and eigenvalues=
|
|
2.36E-15 7.49E-15 1.62E-14 8.30E-15 1.61E-14 1.28E-14 8.27E-15 1.03E-14
|
|
1.28E-14 9.29E-09 9.77E-07 3.31E-14
|
|
-4.0681E-01 3.9943E-01 3.9943E-01 3.9943E-01 6.0260E-01 6.0260E-01
|
|
6.0260E-01 9.1923E-01 1.0993E+00 1.3925E+00 1.3925E+00 1.4021E+00
|
|
Non-SCF case, kpt 66 ( 0.97500 0.97500 0.95000), residuals and eigenvalues=
|
|
3.83E-10 1.46E-09 6.19E-09 8.37E-09 4.81E-09 2.77E-09 2.95E-10 9.33E-09
|
|
1.26E-09 9.40E-09 7.13E-09 9.57E-05
|
|
-4.0507E-01 3.8895E-01 3.9170E-01 3.9835E-01 6.0439E-01 6.0865E-01
|
|
6.1150E-01 9.2014E-01 1.1023E+00 1.3329E+00 1.3568E+00 1.4063E+00
|
|
Non-SCF case, kpt 67 ( 0.95000 0.95000 0.90000), residuals and eigenvalues=
|
|
7.54E-09 7.58E-09 4.47E-09 4.28E-09 4.54E-09 4.91E-09 2.57E-09 6.66E-09
|
|
2.72E-09 2.46E-09 6.14E-09 1.15E-04
|
|
-3.9986E-01 3.6233E-01 3.7104E-01 3.9506E-01 6.0971E-01 6.2449E-01
|
|
6.3315E-01 9.2244E-01 1.1109E+00 1.2768E+00 1.3174E+00 1.4187E+00
|
|
Non-SCF case, kpt 68 ( 0.92500 0.92500 0.85000), residuals and eigenvalues=
|
|
4.73E-09 1.64E-09 1.82E-09 1.57E-09 4.00E-09 1.50E-09 9.50E-09 4.12E-09
|
|
3.12E-09 2.55E-09 2.58E-09 1.20E-04
|
|
-3.9119E-01 3.2732E-01 3.4213E-01 3.8946E-01 6.1855E-01 6.4623E-01
|
|
6.5924E-01 9.2480E-01 1.1235E+00 1.2291E+00 1.2844E+00 1.4393E+00
|
|
Non-SCF case, kpt 69 ( 0.90000 0.90000 0.80000), residuals and eigenvalues=
|
|
2.10E-09 4.78E-09 5.96E-09 6.31E-09 1.22E-09 2.12E-09 3.12E-09 6.69E-09
|
|
1.47E-09 8.87E-09 3.99E-09 7.69E-05
|
|
-3.7909E-01 2.8886E-01 3.0874E-01 3.8132E-01 6.3083E-01 6.7121E-01
|
|
6.8398E-01 9.2530E-01 1.1380E+00 1.1906E+00 1.2621E+00 1.4681E+00
|
|
Non-SCF case, kpt 70 ( 0.87500 0.87500 0.75000), residuals and eigenvalues=
|
|
6.61E-09 4.82E-10 1.21E-09 1.45E-09 4.85E-09 2.89E-09 7.00E-10 6.48E-10
|
|
2.70E-09 3.58E-09 6.00E-09 5.84E-06
|
|
-3.6358E-01 2.4955E-01 2.7333E-01 3.7052E-01 6.4649E-01 6.9826E-01
|
|
7.0395E-01 9.2258E-01 1.1519E+00 1.1616E+00 1.2532E+00 1.5041E+00
|
|
Non-SCF case, kpt 71 ( 0.85000 0.85000 0.70000), residuals and eigenvalues=
|
|
9.50E-09 1.00E-09 1.83E-09 2.37E-09 3.70E-09 5.64E-09 1.74E-09 1.64E-09
|
|
5.49E-09 1.32E-09 5.18E-09 2.90E-05
|
|
-3.4471E-01 2.1081E-01 2.3745E-01 3.5706E-01 6.6540E-01 7.1693E-01
|
|
7.2706E-01 9.1737E-01 1.1425E+00 1.1626E+00 1.2567E+00 1.5443E+00
|
|
Non-SCF case, kpt 72 ( 0.82500 0.82500 0.65000), residuals and eigenvalues=
|
|
1.29E-09 2.06E-09 6.79E-09 3.29E-09 2.57E-09 4.63E-10 6.25E-09 2.35E-09
|
|
9.10E-09 7.28E-09 1.61E-09 2.64E-04
|
|
-3.2256E-01 1.7345E-01 2.0216E-01 3.4114E-01 6.8741E-01 7.2144E-01
|
|
7.5763E-01 9.1257E-01 1.1333E+00 1.1675E+00 1.2691E+00 1.5835E+00
|
|
Non-SCF case, kpt 73 ( 0.80000 0.80000 0.60000), residuals and eigenvalues=
|
|
2.31E-09 2.32E-09 7.37E-09 3.93E-09 3.50E-09 4.87E-09 1.38E-09 3.54E-09
|
|
1.34E-09 2.23E-09 2.76E-09 2.15E-04
|
|
-2.9724E-01 1.3796E-01 1.6823E-01 3.2318E-01 7.1236E-01 7.1715E-01
|
|
7.9010E-01 9.1128E-01 1.1336E+00 1.1633E+00 1.2853E+00 1.6118E+00
|
|
Non-SCF case, kpt 74 ( 0.77500 0.77500 0.55000), residuals and eigenvalues=
|
|
5.11E-10 3.80E-09 9.78E-10 4.01E-09 7.53E-09 3.16E-10 3.15E-09 7.43E-10
|
|
5.00E-09 7.90E-10 2.88E-09 2.06E-05
|
|
-2.6890E-01 1.0468E-01 1.3628E-01 3.0376E-01 7.0547E-01 7.3996E-01
|
|
8.2456E-01 9.1478E-01 1.1430E+00 1.1468E+00 1.3009E+00 1.6221E+00
|
|
Non-SCF case, kpt 75 ( 0.75000 0.75000 0.50000), residuals and eigenvalues=
|
|
5.35E-10 1.18E-09 2.19E-09 2.45E-09 9.22E-09 9.40E-09 3.11E-09 1.67E-09
|
|
8.33E-09 8.17E-09 3.46E-09 8.17E-08
|
|
-2.3780E-01 7.3854E-02 1.0683E-01 2.8354E-01 6.8893E-01 7.6988E-01
|
|
8.6080E-01 9.2245E-01 1.1158E+00 1.1609E+00 1.3129E+00 1.6208E+00
|
|
Non-SCF case, kpt 76 ( 0.72500 0.72500 0.45000), residuals and eigenvalues=
|
|
9.96E-10 2.42E-09 4.22E-09 8.22E-10 7.19E-09 5.10E-09 5.64E-09 1.67E-09
|
|
8.22E-09 8.30E-09 4.49E-09 5.83E-09
|
|
-2.0437E-01 4.5648E-02 8.0479E-02 2.6324E-01 6.7011E-01 8.0175E-01
|
|
8.9796E-01 9.3309E-01 1.0717E+00 1.1866E+00 1.3196E+00 1.6202E+00
|
|
Non-SCF case, kpt 77 ( 0.70000 0.70000 0.40000), residuals and eigenvalues=
|
|
1.87E-09 3.44E-09 5.99E-09 8.19E-09 2.04E-09 3.78E-09 2.25E-09 2.07E-09
|
|
4.14E-09 7.05E-09 5.25E-09 9.46E-09
|
|
-1.6940E-01 2.0171E-02 5.8011E-02 2.4350E-01 6.5090E-01 8.3498E-01
|
|
9.3055E-01 9.4555E-01 1.0226E+00 1.2194E+00 1.3208E+00 1.6253E+00
|
|
Non-SCF case, kpt 78 ( 0.67500 0.67500 0.35000), residuals and eigenvalues=
|
|
5.33E-09 4.40E-09 3.19E-09 1.19E-09 1.92E-09 5.83E-09 4.96E-09 5.60E-09
|
|
5.15E-09 6.37E-10 2.18E-09 7.00E-09
|
|
-1.3445E-01 -2.4700E-03 4.0892E-02 2.2490E-01 6.3254E-01 8.6893E-01
|
|
9.2093E-01 9.5902E-01 1.0103E+00 1.2588E+00 1.3170E+00 1.6355E+00
|
|
Non-SCF case, kpt 79 ( 0.65000 0.65000 0.30000), residuals and eigenvalues=
|
|
2.14E-09 2.18E-09 7.13E-10 5.23E-10 4.30E-09 1.62E-09 4.17E-09 3.00E-09
|
|
2.26E-09 2.13E-09 1.32E-09 4.75E-09
|
|
-1.0291E-01 -2.2214E-02 3.2169E-02 2.0791E-01 6.1581E-01 8.6179E-01
|
|
9.0267E-01 9.7285E-01 1.0455E+00 1.3040E+00 1.3092E+00 1.6470E+00
|
|
Non-SCF case, kpt 80 ( 0.62500 0.62500 0.25000), residuals and eigenvalues=
|
|
6.65E-10 2.37E-09 2.22E-09 9.62E-09 1.97E-09 3.93E-09 2.58E-09 2.23E-09
|
|
2.45E-09 6.49E-09 3.14E-09 6.12E-09
|
|
-8.0832E-02 -3.8998E-02 3.7294E-02 1.9294E-01 6.0120E-01 7.9437E-01
|
|
9.3512E-01 9.8653E-01 1.0897E+00 1.2989E+00 1.3543E+00 1.6548E+00
|
|
Non-SCF case, kpt 81 ( 0.60000 0.60000 0.20000), residuals and eigenvalues=
|
|
4.81E-09 9.16E-10 1.87E-09 3.96E-09 4.96E-09 3.47E-10 1.26E-09 9.12E-09
|
|
6.04E-09 8.24E-09 5.50E-09 5.68E-09
|
|
-7.2000E-02 -5.2784E-02 5.8953E-02 1.8032E-01 5.8899E-01 7.2795E-01
|
|
9.6500E-01 9.9942E-01 1.1356E+00 1.2875E+00 1.4089E+00 1.6539E+00
|
|
Non-SCF case, kpt 82 ( 0.57500 0.57500 0.15000), residuals and eigenvalues=
|
|
1.27E-09 3.16E-09 8.46E-09 1.33E-09 4.97E-09 1.96E-09 5.61E-10 3.23E-09
|
|
4.86E-09 4.46E-09 2.68E-09 8.30E-09
|
|
-7.1796E-02 -6.3539E-02 9.0604E-02 1.7027E-01 5.7937E-01 6.6681E-01
|
|
9.9079E-01 1.0108E+00 1.1801E+00 1.2764E+00 1.4664E+00 1.6419E+00
|
|
Non-SCF case, kpt 83 ( 0.55000 0.55000 0.10000), residuals and eigenvalues=
|
|
2.95E-09 7.32E-09 5.35E-09 3.95E-09 1.32E-09 1.85E-09 6.01E-09 4.16E-09
|
|
3.62E-09 4.73E-09 5.90E-09 5.04E-09
|
|
-7.4301E-02 -7.1239E-02 1.2294E-01 1.6298E-01 5.7244E-01 6.1544E-01
|
|
1.0108E+00 1.0199E+00 1.2195E+00 1.2672E+00 1.5238E+00 1.6223E+00
|
|
Non-SCF case, kpt 84 ( 0.52500 0.52500 0.05000), residuals and eigenvalues=
|
|
1.67E-09 8.09E-09 3.14E-09 7.91E-09 3.39E-09 1.77E-09 5.50E-09 9.45E-09
|
|
4.98E-09 3.01E-09 4.30E-09 9.33E-09
|
|
-7.6557E-02 -7.5866E-02 1.4764E-01 1.5854E-01 5.6826E-01 5.7985E-01
|
|
1.0235E+00 1.0258E+00 1.2480E+00 1.2610E+00 1.5734E+00 1.6036E+00
|
|
Non-SCF case, kpt 85 ( 0.50000 0.50000 0.00000), residuals and eigenvalues=
|
|
5.34E-15 5.92E-15 8.44E-15 8.27E-15 8.27E-15 1.07E-14 1.19E-14 1.25E-14
|
|
1.36E-14 1.38E-14 1.47E-13 2.38E-13
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 4.748E-01 exceeds tolwfr= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 45, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 4.748E-01, diffor: 0.000E+00, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 46.533E-03; max= 47.477E-02
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS45_EIG
|
|
Eigenvalues (hartree) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 1.0000 0.5000 0.0000 (reduced coord)
|
|
-0.17516 -0.10351 0.29697 0.33698 0.71901 0.75111 0.75969 0.97588
|
|
1.21579 1.30330 1.39584 1.44072
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.9583 0.5000 0.0000 (reduced coord)
|
|
-0.17417 -0.10524 0.29064 0.29840 0.71648 0.72519 0.75138 0.99883
|
|
1.19901 1.30496 1.36649 1.39240
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.9167 0.5000 0.0000 (reduced coord)
|
|
-0.17870 -0.09387 0.27321 0.28303 0.70184 0.73828 0.76840 0.99292
|
|
1.17690 1.30062 1.36495 1.38910
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.8750 0.5000 0.0000 (reduced coord)
|
|
-0.18211 -0.07634 0.24573 0.26595 0.68085 0.76352 0.79656 0.97647
|
|
1.15302 1.29287 1.37634 1.40103
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.8333 0.5000 0.0000 (reduced coord)
|
|
-0.18333 -0.05518 0.21287 0.24791 0.65827 0.79819 0.83046 0.93503
|
|
1.14316 1.28617 1.38829 1.43835
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.7917 0.5000 0.0000 (reduced coord)
|
|
-0.18152 -0.03125 0.17807 0.22954 0.63730 0.83671 0.86950 0.88160
|
|
1.14083 1.27979 1.40135 1.48934
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.7500 0.5000 0.0000 (reduced coord)
|
|
-0.17666 -0.00658 0.14386 0.21195 0.61778 0.82040 0.87733 0.90733
|
|
1.15045 1.27491 1.42089 1.54883
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.7083 0.5000 0.0000 (reduced coord)
|
|
-0.16828 0.01447 0.11530 0.19609 0.60094 0.76015 0.91713 0.94335
|
|
1.16275 1.27067 1.44477 1.60215
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.6667 0.5000 0.0000 (reduced coord)
|
|
-0.15648 0.02007 0.10388 0.18248 0.58681 0.70277 0.95383 0.97319
|
|
1.18261 1.26728 1.47474 1.63502
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.6250 0.5000 0.0000 (reduced coord)
|
|
-0.14134 0.00303 0.11569 0.17151 0.57573 0.65144 0.98442 0.99698
|
|
1.20637 1.26451 1.51061 1.63874
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.5833 0.5000 0.0000 (reduced coord)
|
|
-0.12292 -0.02342 0.13528 0.16354 0.56805 0.60964 1.00812 1.01397
|
|
1.23063 1.26239 1.54878 1.62164
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.5417 0.5000 0.0000 (reduced coord)
|
|
-0.10152 -0.05107 0.15107 0.15869 0.56435 0.58083 1.02281 1.02443
|
|
1.24978 1.26082 1.58177 1.60340
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.0000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5357 0.0357 (reduced coord)
|
|
-0.07618 -0.07618 0.15293 0.15293 0.57428 0.57428 1.02450 1.02450
|
|
1.25436 1.25437 1.58800 1.58801
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5714 0.0714 (reduced coord)
|
|
-0.07257 -0.07257 0.14159 0.14159 0.59545 0.59545 1.01391 1.01391
|
|
1.24241 1.24247 1.57073 1.57077
|
|
kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.5000 0.6071 0.1071 (reduced coord)
|
|
-0.06692 -0.06689 0.12564 0.12565 0.62771 0.62774 0.99500 0.99504
|
|
1.22618 1.22646 1.55292 1.55303
|
|
kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.5000 0.6429 0.1429 (reduced coord)
|
|
-0.05977 -0.05965 0.10808 0.10813 0.66797 0.66809 0.96714 0.96722
|
|
1.21035 1.21076 1.53882 1.53933
|
|
kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.5000 0.6786 0.1786 (reduced coord)
|
|
-0.05222 -0.05187 0.09192 0.09204 0.71292 0.71324 0.93172 0.93188
|
|
1.19829 1.19877 1.52926 1.53118
|
|
kpt# 19, nband= 12, wtk= 1.00000, kpt= 0.5000 0.7143 0.2143 (reduced coord)
|
|
-0.04615 -0.04543 0.08031 0.08036 0.75825 0.75879 0.89295 0.89341
|
|
1.19102 1.19118 1.52389 1.52843
|
|
kpt# 20, nband= 12, wtk= 1.00000, kpt= 0.5000 0.7500 0.2500 (reduced coord)
|
|
-0.04370 -0.04217 0.07602 0.07609 0.78683 0.78808 0.86813 0.86916
|
|
1.18860 1.18934 1.52225 1.53171
|
|
kpt# 21, nband= 12, wtk= 1.00000, kpt= 0.5000 0.7857 0.2857 (reduced coord)
|
|
-0.04601 -0.04399 0.08050 0.08058 0.76408 0.76799 0.88963 0.89058
|
|
1.19313 1.19343 1.52427 1.54415
|
|
kpt# 22, nband= 12, wtk= 1.00000, kpt= 0.5000 0.8214 0.3214 (reduced coord)
|
|
-0.05210 -0.04941 0.09282 0.09286 0.72158 0.72906 0.92959 0.93036
|
|
1.20140 1.20220 1.53016 1.56111
|
|
kpt# 23, nband= 12, wtk= 1.00000, kpt= 0.5000 0.8571 0.3571 (reduced coord)
|
|
-0.05942 -0.05510 0.10940 0.10955 0.67845 0.68981 0.96631 0.96772
|
|
1.21583 1.21644 1.54027 1.58813
|
|
kpt# 24, nband= 12, wtk= 1.00000, kpt= 0.5000 0.8929 0.3929 (reduced coord)
|
|
-0.06623 -0.05971 0.12767 0.12793 0.63960 0.65630 0.99516 0.99680
|
|
1.23400 1.23584 1.55494 1.62577
|
|
kpt# 25, nband= 12, wtk= 1.00000, kpt= 0.5000 0.9286 0.4286 (reduced coord)
|
|
-0.07145 -0.06222 0.14482 0.14525 0.60818 0.62979 1.01505 1.01651
|
|
1.25401 1.25882 1.57304 1.67484
|
|
kpt# 26, nband= 12, wtk= 1.00000, kpt= 0.5000 0.9643 0.4643 (reduced coord)
|
|
-0.07462 -0.06290 0.16012 0.16045 0.58852 0.61536 1.02850 1.02980
|
|
1.26508 1.27858 1.59137 1.73200
|
|
kpt# 27, nband= 12, wtk= 1.00000, kpt= 0.5000 1.0000 0.5000 (reduced coord)
|
|
-0.07493 -0.06012 0.16812 0.16945 0.58091 0.61433 1.03367 1.03559
|
|
1.27434 1.29907 1.60016 1.79813
|
|
kpt# 28, nband= 12, wtk= 1.00000, kpt= 0.5357 1.0000 0.5357 (reduced coord)
|
|
-0.11846 -0.02103 0.16809 0.16851 0.59131 0.60034 1.02721 1.02895
|
|
1.28434 1.28751 1.60502 1.78061
|
|
kpt# 29, nband= 12, wtk= 1.00000, kpt= 0.5714 1.0000 0.5714 (reduced coord)
|
|
-0.15944 0.02092 0.17229 0.17358 0.58727 0.60878 1.00957 1.01450
|
|
1.26550 1.28017 1.62364 1.76286
|
|
kpt# 30, nband= 12, wtk= 1.00000, kpt= 0.6071 1.0000 0.6071 (reduced coord)
|
|
-0.19782 0.06409 0.17847 0.18019 0.57559 0.62999 0.98205 0.98932
|
|
1.24594 1.27966 1.65102 1.73623
|
|
kpt# 31, nband= 12, wtk= 1.00000, kpt= 0.6429 1.0000 0.6429 (reduced coord)
|
|
-0.23320 0.10796 0.18880 0.18980 0.56446 0.65739 0.94907 0.95583
|
|
1.22563 1.26791 1.66454 1.70349
|
|
kpt# 32, nband= 12, wtk= 1.00000, kpt= 0.6786 1.0000 0.6786 (reduced coord)
|
|
-0.26553 0.15173 0.20228 0.20406 0.55738 0.69106 0.91228 0.91598
|
|
1.20610 1.24870 1.64313 1.67366
|
|
kpt# 33, nband= 12, wtk= 1.00000, kpt= 0.7143 1.0000 0.7143 (reduced coord)
|
|
-0.29476 0.19444 0.21980 0.22169 0.55674 0.73007 0.87301 0.87418
|
|
1.18324 1.22907 1.60121 1.64013
|
|
kpt# 34, nband= 12, wtk= 1.00000, kpt= 0.7500 1.0000 0.7500 (reduced coord)
|
|
-0.32073 0.23521 0.24058 0.24259 0.56081 0.77350 0.83175 0.83227
|
|
1.16446 1.20854 1.55150 1.59363
|
|
kpt# 35, nband= 12, wtk= 1.00000, kpt= 0.7750 0.9750 0.7500 (reduced coord)
|
|
-0.33610 0.24427 0.25404 0.27422 0.56873 0.79991 0.80240 0.80822
|
|
1.15023 1.19271 1.47541 1.56208
|
|
kpt# 36, nband= 12, wtk= 1.00000, kpt= 0.8000 0.9500 0.7500 (reduced coord)
|
|
-0.34810 0.24701 0.26349 0.30932 0.58494 0.76635 0.77236 0.84623
|
|
1.14339 1.17709 1.40190 1.53673
|
|
kpt# 37, nband= 12, wtk= 1.00000, kpt= 0.8250 0.9250 0.7500 (reduced coord)
|
|
-0.35669 0.24854 0.26934 0.34021 0.60726 0.73526 0.74227 0.88316
|
|
1.14463 1.16385 1.33373 1.51853
|
|
kpt# 38, nband= 12, wtk= 1.00000, kpt= 0.8500 0.9000 0.7500 (reduced coord)
|
|
-0.36185 0.24931 0.27240 0.36231 0.63183 0.71247 0.71397 0.91160
|
|
1.15369 1.15498 1.27817 1.50766
|
|
kpt# 39, nband= 12, wtk= 1.00000, kpt= 0.8750 0.8750 0.7500 (reduced coord)
|
|
-0.36358 0.24955 0.27333 0.37052 0.64649 0.69826 0.70395 0.92258
|
|
1.15186 1.16164 1.25317 1.50406
|
|
kpt# 40, nband= 12, wtk= 1.00000, kpt= 0.8889 0.8889 0.7222 (reduced coord)
|
|
-0.35245 0.21236 0.26761 0.36150 0.65821 0.71075 0.71391 0.92245
|
|
1.15319 1.15792 1.25488 1.47014
|
|
kpt# 41, nband= 12, wtk= 1.00000, kpt= 0.9028 0.9028 0.6944 (reduced coord)
|
|
-0.33820 0.16582 0.27004 0.34955 0.67180 0.71591 0.72518 0.92749
|
|
1.15526 1.16123 1.26177 1.43111
|
|
kpt# 42, nband= 12, wtk= 1.00000, kpt= 0.9167 0.9167 0.6667 (reduced coord)
|
|
-0.32088 0.11797 0.27411 0.33666 0.68435 0.71817 0.73298 0.93702
|
|
1.16250 1.16849 1.27134 1.39976
|
|
kpt# 43, nband= 12, wtk= 1.00000, kpt= 0.9306 0.9306 0.6389 (reduced coord)
|
|
-0.30058 0.07063 0.27866 0.32425 0.69424 0.71865 0.73770 0.94869
|
|
1.16372 1.19258 1.28274 1.37544
|
|
kpt# 44, nband= 12, wtk= 1.00000, kpt= 0.9444 0.9444 0.6111 (reduced coord)
|
|
-0.27744 0.02461 0.28370 0.31326 0.70114 0.71762 0.74017 0.95930
|
|
1.16753 1.22604 1.29464 1.35691
|
|
kpt# 45, nband= 12, wtk= 1.00000, kpt= 0.9583 0.9583 0.5833 (reduced coord)
|
|
-0.25174 -0.01899 0.28829 0.30429 0.70570 0.71629 0.74196 0.96632
|
|
1.17535 1.26613 1.30417 1.34532
|
|
kpt# 46, nband= 12, wtk= 1.00000, kpt= 0.9722 0.9722 0.5556 (reduced coord)
|
|
-0.22424 -0.05921 0.29302 0.29764 0.70908 0.71578 0.74348 0.97111
|
|
1.18649 1.30370 1.30836 1.34665
|
|
kpt# 47, nband= 12, wtk= 1.00000, kpt= 0.9861 0.9861 0.5278 (reduced coord)
|
|
-0.19717 -0.09320 0.29362 0.29646 0.71343 0.71539 0.74483 0.97209
|
|
1.19772 1.29654 1.34568 1.35511
|
|
kpt# 48, nband= 12, wtk= 1.00000, kpt= 1.0000 1.0000 0.5000 (reduced coord)
|
|
-0.18158 -0.11029 0.29251 0.29939 0.71659 0.72057 0.74627 0.97413
|
|
1.20287 1.29323 1.36092 1.36733
|
|
kpt# 49, nband= 12, wtk= 1.00000, kpt= 0.9750 1.0000 0.5250 (reduced coord)
|
|
-0.19458 -0.09560 0.29149 0.29647 0.71078 0.72012 0.74668 0.97394
|
|
1.19661 1.29575 1.34706 1.36084
|
|
kpt# 50, nband= 12, wtk= 1.00000, kpt= 0.9500 1.0000 0.5500 (reduced coord)
|
|
-0.21700 -0.06498 0.28747 0.29246 0.70137 0.72836 0.75009 0.96989
|
|
1.18331 1.29084 1.32866 1.35787
|
|
kpt# 51, nband= 12, wtk= 1.00000, kpt= 0.9250 1.0000 0.5750 (reduced coord)
|
|
-0.23991 -0.02809 0.28073 0.28890 0.68934 0.74190 0.75748 0.95862
|
|
1.17039 1.26300 1.33984 1.35787
|
|
kpt# 52, nband= 12, wtk= 1.00000, kpt= 0.9000 1.0000 0.6000 (reduced coord)
|
|
-0.26076 0.01233 0.27241 0.28422 0.67424 0.75810 0.76834 0.93255
|
|
1.16506 1.23536 1.36119 1.36192
|
|
kpt# 53, nband= 12, wtk= 1.00000, kpt= 0.8750 1.0000 0.6250 (reduced coord)
|
|
-0.27883 0.05481 0.26417 0.27973 0.65659 0.77604 0.78166 0.89596
|
|
1.16970 1.21315 1.36996 1.39025
|
|
kpt# 54, nband= 12, wtk= 1.00000, kpt= 0.8500 1.0000 0.6500 (reduced coord)
|
|
-0.29381 0.09824 0.25644 0.27455 0.63595 0.79364 0.79682 0.85620
|
|
1.17858 1.19624 1.38580 1.42528
|
|
kpt# 55, nband= 12, wtk= 1.00000, kpt= 0.8250 1.0000 0.6750 (reduced coord)
|
|
-0.30555 0.14076 0.25019 0.26918 0.61310 0.80777 0.81091 0.82172
|
|
1.17746 1.19377 1.40981 1.46699
|
|
kpt# 56, nband= 12, wtk= 1.00000, kpt= 0.8000 1.0000 0.7000 (reduced coord)
|
|
-0.31397 0.18007 0.24592 0.26247 0.59072 0.79389 0.82103 0.82423
|
|
1.16849 1.20247 1.44270 1.51539
|
|
kpt# 57, nband= 12, wtk= 1.00000, kpt= 0.7750 1.0000 0.7250 (reduced coord)
|
|
-0.31905 0.21313 0.24328 0.25335 0.57218 0.77856 0.82874 0.83134
|
|
1.16237 1.20853 1.48757 1.56687
|
|
kpt# 58, nband= 12, wtk= 1.00000, kpt= 0.7500 1.0000 0.7500 (reduced coord)
|
|
-0.32073 0.23521 0.24058 0.24259 0.56081 0.77350 0.83175 0.83227
|
|
1.16446 1.20854 1.55150 1.59363
|
|
kpt# 59, nband= 12, wtk= 1.00000, kpt= 0.7857 1.0000 0.7857 (reduced coord)
|
|
-0.34340 0.26435 0.26608 0.27336 0.56737 0.78984 0.79012 0.81955
|
|
1.14846 1.18682 1.50775 1.54676
|
|
kpt# 60, nband= 12, wtk= 1.00000, kpt= 0.8214 1.0000 0.8214 (reduced coord)
|
|
-0.36267 0.29050 0.29184 0.30808 0.57507 0.74833 0.74836 0.86368
|
|
1.14049 1.16491 1.47658 1.50421
|
|
kpt# 61, nband= 12, wtk= 1.00000, kpt= 0.8571 1.0000 0.8571 (reduced coord)
|
|
-0.37851 0.31810 0.31901 0.33853 0.58325 0.70761 0.70767 0.89789
|
|
1.14404 1.15113 1.44637 1.46812
|
|
kpt# 62, nband= 12, wtk= 1.00000, kpt= 0.8929 1.0000 0.8929 (reduced coord)
|
|
-0.39087 0.34596 0.34644 0.36391 0.59086 0.66947 0.66948 0.91605
|
|
1.12576 1.18658 1.42356 1.43947
|
|
kpt# 63, nband= 12, wtk= 1.00000, kpt= 0.9286 1.0000 0.9286 (reduced coord)
|
|
-0.39972 0.37185 0.37198 0.38321 0.59710 0.63618 0.63622 0.92085
|
|
1.11150 1.24508 1.40746 1.41879
|
|
kpt# 64, nband= 12, wtk= 1.00000, kpt= 0.9643 1.0000 0.9643 (reduced coord)
|
|
-0.40504 0.39166 0.39173 0.39526 0.60120 0.61187 0.61188 0.92008
|
|
1.10241 1.31819 1.39892 1.40631
|
|
kpt# 65, nband= 12, wtk= 1.00000, kpt= 1.0000 1.0000 1.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39254 1.40208
|
|
kpt# 66, nband= 12, wtk= 1.00000, kpt= 0.9750 0.9750 0.9500 (reduced coord)
|
|
-0.40507 0.38895 0.39170 0.39835 0.60439 0.60865 0.61150 0.92014
|
|
1.10233 1.33295 1.35678 1.40634
|
|
kpt# 67, nband= 12, wtk= 1.00000, kpt= 0.9500 0.9500 0.9000 (reduced coord)
|
|
-0.39986 0.36233 0.37104 0.39506 0.60971 0.62449 0.63315 0.92244
|
|
1.11090 1.27678 1.31743 1.41866
|
|
kpt# 68, nband= 12, wtk= 1.00000, kpt= 0.9250 0.9250 0.8500 (reduced coord)
|
|
-0.39119 0.32732 0.34213 0.38946 0.61855 0.64623 0.65924 0.92480
|
|
1.12350 1.22912 1.28437 1.43932
|
|
kpt# 69, nband= 12, wtk= 1.00000, kpt= 0.9000 0.9000 0.8000 (reduced coord)
|
|
-0.37909 0.28886 0.30874 0.38132 0.63083 0.67121 0.68398 0.92530
|
|
1.13797 1.19059 1.26214 1.46814
|
|
kpt# 70, nband= 12, wtk= 1.00000, kpt= 0.8750 0.8750 0.7500 (reduced coord)
|
|
-0.36358 0.24955 0.27333 0.37052 0.64649 0.69826 0.70395 0.92258
|
|
1.15186 1.16164 1.25317 1.50406
|
|
kpt# 71, nband= 12, wtk= 1.00000, kpt= 0.8500 0.8500 0.7000 (reduced coord)
|
|
-0.34471 0.21081 0.23745 0.35706 0.66540 0.71693 0.72706 0.91737
|
|
1.14254 1.16264 1.25675 1.54432
|
|
kpt# 72, nband= 12, wtk= 1.00000, kpt= 0.8250 0.8250 0.6500 (reduced coord)
|
|
-0.32256 0.17345 0.20216 0.34114 0.68741 0.72144 0.75763 0.91257
|
|
1.13327 1.16751 1.26912 1.58355
|
|
kpt# 73, nband= 12, wtk= 1.00000, kpt= 0.8000 0.8000 0.6000 (reduced coord)
|
|
-0.29724 0.13796 0.16823 0.32318 0.71236 0.71715 0.79010 0.91128
|
|
1.13357 1.16331 1.28531 1.61179
|
|
kpt# 74, nband= 12, wtk= 1.00000, kpt= 0.7750 0.7750 0.5500 (reduced coord)
|
|
-0.26890 0.10468 0.13628 0.30376 0.70547 0.73996 0.82456 0.91478
|
|
1.14298 1.14678 1.30091 1.62206
|
|
kpt# 75, nband= 12, wtk= 1.00000, kpt= 0.7500 0.7500 0.5000 (reduced coord)
|
|
-0.23780 0.07385 0.10683 0.28354 0.68893 0.76988 0.86080 0.92245
|
|
1.11584 1.16087 1.31286 1.62085
|
|
kpt# 76, nband= 12, wtk= 1.00000, kpt= 0.7250 0.7250 0.4500 (reduced coord)
|
|
-0.20437 0.04565 0.08048 0.26324 0.67011 0.80175 0.89796 0.93309
|
|
1.07169 1.18658 1.31962 1.62015
|
|
kpt# 77, nband= 12, wtk= 1.00000, kpt= 0.7000 0.7000 0.4000 (reduced coord)
|
|
-0.16940 0.02017 0.05801 0.24350 0.65090 0.83498 0.93055 0.94555
|
|
1.02261 1.21944 1.32081 1.62528
|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.6750 0.6750 0.3500 (reduced coord)
|
|
-0.13445 -0.00247 0.04089 0.22490 0.63254 0.86893 0.92093 0.95902
|
|
1.01027 1.25879 1.31699 1.63546
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.6500 0.6500 0.3000 (reduced coord)
|
|
-0.10291 -0.02221 0.03217 0.20791 0.61581 0.86179 0.90267 0.97285
|
|
1.04546 1.30398 1.30919 1.64697
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.6250 0.6250 0.2500 (reduced coord)
|
|
-0.08083 -0.03900 0.03729 0.19294 0.60120 0.79437 0.93512 0.98653
|
|
1.08972 1.29889 1.35432 1.65480
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.6000 0.6000 0.2000 (reduced coord)
|
|
-0.07200 -0.05278 0.05895 0.18032 0.58899 0.72795 0.96500 0.99942
|
|
1.13562 1.28747 1.40894 1.65388
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.5750 0.5750 0.1500 (reduced coord)
|
|
-0.07180 -0.06354 0.09060 0.17027 0.57937 0.66681 0.99079 1.01080
|
|
1.18010 1.27644 1.46640 1.64195
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.5500 0.5500 0.1000 (reduced coord)
|
|
-0.07430 -0.07124 0.12294 0.16298 0.57244 0.61544 1.01078 1.01989
|
|
1.21949 1.26717 1.52379 1.62232
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.5250 0.5250 0.0500 (reduced coord)
|
|
-0.07656 -0.07587 0.14764 0.15854 0.56826 0.57985 1.02349 1.02580
|
|
1.24805 1.26096 1.57340 1.60359
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.0000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
Eigenvalues ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 1.0000 0.5000 0.0000 (reduced coord)
|
|
-4.76637 -2.81663 8.08093 9.16974 19.56538 20.43886 20.67234 26.55496
|
|
33.08332 35.46463 37.98277 39.20405
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.9583 0.5000 0.0000 (reduced coord)
|
|
-4.73950 -2.86377 7.90870 8.11977 19.49638 19.73336 20.44609 27.17965
|
|
32.62676 35.50985 37.18397 37.88904
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.9167 0.5000 0.0000 (reduced coord)
|
|
-4.86281 -2.55423 7.43449 7.70160 19.09804 20.08972 20.90912 27.01863
|
|
32.02500 35.39175 37.14226 37.79925
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.8750 0.5000 0.0000 (reduced coord)
|
|
-4.95555 -2.07744 6.68667 7.23699 18.52675 20.77641 21.67551 26.57122
|
|
31.37526 35.18091 37.45201 38.12403
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.8333 0.5000 0.0000 (reduced coord)
|
|
-4.98875 -1.50161 5.79252 6.74596 17.91249 21.71979 22.59791 25.44355
|
|
31.10701 34.99857 37.77720 39.13936
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.7917 0.5000 0.0000 (reduced coord)
|
|
-4.93946 -0.85025 4.84546 6.24620 17.34172 22.76791 23.66032 23.98952
|
|
31.04348 34.82483 38.13273 40.52703
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.7500 0.5000 0.0000 (reduced coord)
|
|
-4.80724 -0.17893 3.91467 5.76756 16.81060 22.32425 23.87327 24.68978
|
|
31.30528 34.69215 38.66426 42.14583
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.7083 0.5000 0.0000 (reduced coord)
|
|
-4.57905 0.39374 3.13737 5.33581 16.35247 20.68466 24.95648 25.66972
|
|
31.64006 34.57657 39.31419 43.59677
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.6667 0.5000 0.0000 (reduced coord)
|
|
-4.25796 0.54611 2.82663 4.96552 15.96804 19.12330 25.95495 26.48196
|
|
32.18047 34.48451 40.12977 44.49117
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.6250 0.5000 0.0000 (reduced coord)
|
|
-3.84615 0.08257 3.14819 4.66710 15.66650 17.72665 26.78730 27.12928
|
|
32.82686 34.40895 41.10592 44.59241
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.5833 0.5000 0.0000 (reduced coord)
|
|
-3.34494 -0.63717 3.68128 4.45003 15.45742 16.58920 27.43237 27.59163
|
|
33.48712 34.35125 42.14437 44.12699
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.5417 0.5000 0.0000 (reduced coord)
|
|
-2.76249 -1.38958 4.11075 4.31810 15.35677 15.80509 27.83200 27.87617
|
|
34.00818 34.30863 43.04212 43.63061
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.0000 (reduced coord)
|
|
-2.10641 -2.10641 4.27386 4.27386 15.42526 15.42526 27.96965 27.96965
|
|
34.25295 34.25295 43.42299 43.42299
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5357 0.0357 (reduced coord)
|
|
-2.07298 -2.07297 4.16139 4.16140 15.62699 15.62700 27.87816 27.87818
|
|
34.13281 34.13307 43.21180 43.21192
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5714 0.0714 (reduced coord)
|
|
-1.97486 -1.97485 3.85293 3.85297 16.20293 16.20295 27.58977 27.59001
|
|
33.80766 33.80944 42.74169 42.74290
|
|
kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.5000 0.6071 0.1071 (reduced coord)
|
|
-1.82101 -1.82004 3.41878 3.41904 17.08092 17.08175 27.07519 27.07632
|
|
33.36616 33.37371 42.25698 42.26000
|
|
kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.5000 0.6429 0.1429 (reduced coord)
|
|
-1.62656 -1.62307 2.94106 2.94226 18.17651 18.17968 26.31720 26.31933
|
|
32.93533 32.94637 41.87353 41.88735
|
|
kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.5000 0.6786 0.1786 (reduced coord)
|
|
-1.42089 -1.41153 2.50129 2.50447 19.39959 19.40818 25.35343 25.35776
|
|
32.60708 32.62015 41.61332 41.66559
|
|
kpt# 19, nband= 12, wtk= 1.00000, kpt= 0.5000 0.7143 0.2143 (reduced coord)
|
|
-1.25577 -1.23610 2.18545 2.18671 20.63310 20.64780 24.29829 24.31085
|
|
32.40924 32.41359 41.46711 41.59058
|
|
kpt# 20, nband= 12, wtk= 1.00000, kpt= 0.5000 0.7500 0.2500 (reduced coord)
|
|
-1.18921 -1.14755 2.06870 2.07052 21.41072 21.44477 23.62303 23.65117
|
|
32.34348 32.36351 41.42246 41.67990
|
|
kpt# 21, nband= 12, wtk= 1.00000, kpt= 0.5000 0.7857 0.2857 (reduced coord)
|
|
-1.25207 -1.19690 2.19044 2.19281 20.79172 20.89805 24.20818 24.23396
|
|
32.46663 32.47478 41.47752 42.01840
|
|
kpt# 22, nband= 12, wtk= 1.00000, kpt= 0.5000 0.8214 0.3214 (reduced coord)
|
|
-1.41774 -1.34451 2.52580 2.52674 19.63528 19.83884 25.29546 25.31632
|
|
32.69176 32.71342 41.63778 42.48004
|
|
kpt# 23, nband= 12, wtk= 1.00000, kpt= 0.5000 0.8571 0.3571 (reduced coord)
|
|
-1.61678 -1.49948 2.97680 2.98092 18.46159 18.77071 26.29457 26.33300
|
|
33.08429 33.10107 41.91290 43.21518
|
|
kpt# 24, nband= 12, wtk= 1.00000, kpt= 0.5000 0.8929 0.3929 (reduced coord)
|
|
-1.80217 -1.62474 3.47420 3.48106 17.40447 17.85877 27.07959 27.12429
|
|
33.57877 33.62888 42.31199 44.23940
|
|
kpt# 25, nband= 12, wtk= 1.00000, kpt= 0.5000 0.9286 0.4286 (reduced coord)
|
|
-1.94425 -1.69308 3.94086 3.95253 16.54950 17.13749 27.62095 27.66076
|
|
34.12336 34.25414 42.80460 45.57482
|
|
kpt# 26, nband= 12, wtk= 1.00000, kpt= 0.5000 0.9643 0.4643 (reduced coord)
|
|
-2.03042 -1.71158 4.35713 4.36611 16.01437 16.74482 27.98694 28.02234
|
|
34.42444 34.79189 43.30338 47.13008
|
|
kpt# 27, nband= 12, wtk= 1.00000, kpt= 0.5000 1.0000 0.5000 (reduced coord)
|
|
-2.03908 -1.63582 4.57476 4.61106 15.80735 16.71666 28.12756 28.17991
|
|
34.67652 35.34944 43.54269 48.92963
|
|
kpt# 28, nband= 12, wtk= 1.00000, kpt= 0.5357 1.0000 0.5357 (reduced coord)
|
|
-3.22334 -0.57228 4.57384 4.58543 16.09038 16.33620 27.95179 27.99913
|
|
34.94864 35.03483 43.67478 48.45276
|
|
kpt# 29, nband= 12, wtk= 1.00000, kpt= 0.5714 1.0000 0.5714 (reduced coord)
|
|
-4.33864 0.56932 4.68816 4.72338 15.98041 16.56569 27.47176 27.60606
|
|
34.43605 34.83528 44.18146 47.96996
|
|
kpt# 30, nband= 12, wtk= 1.00000, kpt= 0.6071 1.0000 0.6071 (reduced coord)
|
|
-5.38283 1.74390 4.85649 4.90309 15.66247 17.14293 26.72288 26.92075
|
|
33.90369 34.82140 44.92644 47.24530
|
|
kpt# 31, nband= 12, wtk= 1.00000, kpt= 0.6429 1.0000 0.6429 (reduced coord)
|
|
-6.34575 2.93776 5.13752 5.16484 15.35962 17.88851 25.82562 26.00956
|
|
33.35111 34.50149 45.29454 46.35429
|
|
kpt# 32, nband= 12, wtk= 1.00000, kpt= 0.6786 1.0000 0.6786 (reduced coord)
|
|
-7.22552 4.12875 5.50423 5.55276 15.16707 18.80467 24.82437 24.92510
|
|
32.81958 33.97895 44.71192 45.54267
|
|
kpt# 33, nband= 12, wtk= 1.00000, kpt= 0.7143 1.0000 0.7143 (reduced coord)
|
|
-8.02080 5.29089 5.98097 6.03262 15.14954 19.86611 23.75570 23.78757
|
|
32.19769 33.44460 43.57116 44.63032
|
|
kpt# 34, nband= 12, wtk= 1.00000, kpt= 0.7500 1.0000 0.7500 (reduced coord)
|
|
-8.72762 6.40046 6.54644 6.60129 15.26045 21.04794 22.63311 22.64715
|
|
31.68661 32.88606 42.21835 43.36496
|
|
kpt# 35, nband= 12, wtk= 1.00000, kpt= 0.7750 0.9750 0.7500 (reduced coord)
|
|
-9.14582 6.64697 6.91272 7.46190 15.47587 21.76655 21.83440 21.99289
|
|
31.29933 32.45538 40.14798 42.50632
|
|
kpt# 36, nband= 12, wtk= 1.00000, kpt= 0.8000 0.9500 0.7500 (reduced coord)
|
|
-9.47220 6.72136 7.16987 8.41710 15.91710 20.85353 21.01695 23.02716
|
|
31.11319 32.03034 38.14765 41.81644
|
|
kpt# 37, nband= 12, wtk= 1.00000, kpt= 0.8250 0.9250 0.7500 (reduced coord)
|
|
-9.70598 6.76300 7.32919 9.25752 16.52438 20.00750 20.19809 24.03210
|
|
31.14693 31.66993 36.29266 41.32123
|
|
kpt# 38, nband= 12, wtk= 1.00000, kpt= 0.8500 0.9000 0.7500 (reduced coord)
|
|
-9.84652 6.78414 7.41228 9.85887 17.19307 19.38722 19.42802 24.80587
|
|
31.39341 31.42852 34.78065 41.02558
|
|
kpt# 39, nband= 12, wtk= 1.00000, kpt= 0.8750 0.8750 0.7500 (reduced coord)
|
|
-9.89338 6.79070 7.43774 10.08239 17.59187 19.00065 19.15544 25.10481
|
|
31.34379 31.60988 34.10058 40.92744
|
|
kpt# 40, nband= 12, wtk= 1.00000, kpt= 0.8889 0.8889 0.7222 (reduced coord)
|
|
-9.59053 5.77867 7.28211 9.83700 17.91089 19.34036 19.42654 25.10105
|
|
31.37990 31.50849 34.14690 40.00445
|
|
kpt# 41, nband= 12, wtk= 1.00000, kpt= 0.9028 0.9028 0.6944 (reduced coord)
|
|
-9.20277 4.51222 7.34813 9.51167 18.28055 19.48095 19.73325 25.23834
|
|
31.43634 31.59875 34.33445 38.94240
|
|
kpt# 42, nband= 12, wtk= 1.00000, kpt= 0.9167 0.9167 0.6667 (reduced coord)
|
|
-8.73146 3.21013 7.45896 9.16096 18.62198 19.54241 19.94545 25.49773
|
|
31.63314 31.79627 34.59503 38.08944
|
|
kpt# 43, nband= 12, wtk= 1.00000, kpt= 0.9306 0.9306 0.6389 (reduced coord)
|
|
-8.17906 1.92190 7.58284 8.82341 18.89124 19.55559 20.07397 25.81524
|
|
31.66652 32.45170 34.90501 37.42768
|
|
kpt# 44, nband= 12, wtk= 1.00000, kpt= 0.9444 0.9444 0.6111 (reduced coord)
|
|
-7.54949 0.66969 7.71999 8.52413 19.07891 19.52753 20.14098 26.10400
|
|
31.77006 33.36236 35.22898 36.92345
|
|
kpt# 45, nband= 12, wtk= 1.00000, kpt= 0.9583 0.9583 0.5833 (reduced coord)
|
|
-6.85023 -0.51665 7.84478 8.28018 19.20314 19.49132 20.18984 26.29485
|
|
31.98287 34.45325 35.48840 36.60791
|
|
kpt# 46, nband= 12, wtk= 1.00000, kpt= 0.9722 0.9722 0.5556 (reduced coord)
|
|
-6.10187 -1.61112 7.97346 8.09931 19.29496 19.47733 20.23114 26.42533
|
|
32.28604 35.47550 35.60237 36.64425
|
|
kpt# 47, nband= 12, wtk= 1.00000, kpt= 0.9861 0.9861 0.5278 (reduced coord)
|
|
-5.36522 -2.53597 7.98993 8.06717 19.41338 19.46665 20.26776 26.45202
|
|
32.59150 35.28062 36.61777 36.87438
|
|
kpt# 48, nband= 12, wtk= 1.00000, kpt= 1.0000 1.0000 0.5000 (reduced coord)
|
|
-4.94092 -3.00112 7.95971 8.14687 19.49932 19.60784 20.30715 26.50741
|
|
32.73170 35.19067 37.03248 37.20707
|
|
kpt# 49, nband= 12, wtk= 1.00000, kpt= 0.9750 1.0000 0.5250 (reduced coord)
|
|
-5.29475 -2.60149 7.93181 8.06741 19.34143 19.59558 20.31831 26.50235
|
|
32.56149 35.25902 36.65550 37.03045
|
|
kpt# 50, nband= 12, wtk= 1.00000, kpt= 0.9500 1.0000 0.5500 (reduced coord)
|
|
-5.90494 -1.76814 7.82253 7.95834 19.08537 19.81969 20.41089 26.39198
|
|
32.19964 35.12565 36.15478 36.94952
|
|
kpt# 51, nband= 12, wtk= 1.00000, kpt= 0.9250 1.0000 0.5750 (reduced coord)
|
|
-6.52841 -0.76448 7.63905 7.86124 18.75795 20.18804 20.61217 26.08529
|
|
31.84790 34.36786 36.45892 36.94949
|
|
kpt# 52, nband= 12, wtk= 1.00000, kpt= 0.9000 1.0000 0.6000 (reduced coord)
|
|
-7.09576 0.33553 7.41269 7.73403 18.34687 20.62907 20.90766 25.37591
|
|
31.70290 33.61584 37.03976 37.05984
|
|
kpt# 53, nband= 12, wtk= 1.00000, kpt= 0.8750 1.0000 0.6250 (reduced coord)
|
|
-7.58735 1.49137 7.18853 7.61196 17.86676 21.11713 21.26996 24.38025
|
|
31.82914 33.01137 37.27850 37.83052
|
|
kpt# 54, nband= 12, wtk= 1.00000, kpt= 0.8500 1.0000 0.6500 (reduced coord)
|
|
-7.99486 2.67334 6.97807 7.47078 17.30496 21.59604 21.68260 23.29843
|
|
32.07079 32.55136 37.70963 38.78372
|
|
kpt# 55, nband= 12, wtk= 1.00000, kpt= 0.8250 1.0000 0.6750 (reduced coord)
|
|
-8.31432 3.83015 6.80792 7.32475 16.68341 21.98063 22.06586 22.36012
|
|
32.04022 32.48414 38.36276 39.91895
|
|
kpt# 56, nband= 12, wtk= 1.00000, kpt= 0.8000 1.0000 0.7000 (reduced coord)
|
|
-8.54368 4.89999 6.69179 7.14226 16.07425 21.60291 22.34145 22.42840
|
|
31.79621 32.72089 39.25780 41.23593
|
|
kpt# 57, nband= 12, wtk= 1.00000, kpt= 0.7750 1.0000 0.7250 (reduced coord)
|
|
-8.68170 5.79947 6.61994 6.89411 15.56985 21.18564 22.55112 22.62179
|
|
31.62973 32.88565 40.47874 42.63674
|
|
kpt# 58, nband= 12, wtk= 1.00000, kpt= 0.7500 1.0000 0.7500 (reduced coord)
|
|
-8.72762 6.40046 6.54644 6.60129 15.26045 21.04794 22.63311 22.64715
|
|
31.68661 32.88606 42.21835 43.36496
|
|
kpt# 59, nband= 12, wtk= 1.00000, kpt= 0.7857 1.0000 0.7857 (reduced coord)
|
|
-9.34432 7.19328 7.24050 7.43856 15.43890 21.49268 21.50037 22.30098
|
|
31.25123 32.29513 41.02809 42.08938
|
|
kpt# 60, nband= 12, wtk= 1.00000, kpt= 0.8214 1.0000 0.8214 (reduced coord)
|
|
-9.86887 7.90499 7.94138 8.38335 15.64856 20.36297 20.36388 23.50183
|
|
31.03442 31.69882 40.17968 40.93174
|
|
kpt# 61, nband= 12, wtk= 1.00000, kpt= 0.8571 1.0000 0.8571 (reduced coord)
|
|
-10.29987 8.65587 8.68083 9.21180 15.87104 19.25506 19.25662 24.43284
|
|
31.13085 31.32378 39.35771 39.94957
|
|
kpt# 62, nband= 12, wtk= 1.00000, kpt= 0.8929 1.0000 0.8929 (reduced coord)
|
|
-10.63617 9.41406 9.42702 9.90243 16.07809 18.21733 18.21761 24.92708
|
|
30.63360 32.28858 38.73694 39.17003
|
|
kpt# 63, nband= 12, wtk= 1.00000, kpt= 0.9286 1.0000 0.9286 (reduced coord)
|
|
-10.87691 10.11847 10.12214 10.42757 16.24783 17.31130 17.31249 25.05770
|
|
30.24551 33.88045 38.29882 38.60732
|
|
kpt# 64, nband= 12, wtk= 1.00000, kpt= 0.9643 1.0000 0.9643 (reduced coord)
|
|
-11.02157 10.65765 10.65945 10.75567 16.35958 16.64994 16.64997 25.03671
|
|
29.99819 35.86987 38.06643 38.26763
|
|
kpt# 65, nband= 12, wtk= 1.00000, kpt= 1.0000 1.0000 1.0000 (reduced coord)
|
|
-11.06985 10.86906 10.86906 10.86906 16.39757 16.39757 16.39757 25.01359
|
|
29.91320 37.89255 37.89284 38.15260
|
|
kpt# 66, nband= 12, wtk= 1.00000, kpt= 0.9750 0.9750 0.9500 (reduced coord)
|
|
-11.02254 10.58390 10.65858 10.83964 16.44629 16.56231 16.63975 25.03835
|
|
29.99586 36.27138 36.91978 38.26842
|
|
kpt# 67, nband= 12, wtk= 1.00000, kpt= 0.9500 0.9500 0.9000 (reduced coord)
|
|
-10.88078 9.85960 10.09641 10.75026 16.59112 16.99312 17.22887 25.10087
|
|
30.22913 34.74299 35.84907 38.60371
|
|
kpt# 68, nband= 12, wtk= 1.00000, kpt= 0.9250 0.9250 0.8500 (reduced coord)
|
|
-10.64487 8.90673 9.30971 10.59780 16.83173 17.58482 17.93873 25.16502
|
|
30.57207 33.44612 34.94958 39.16577
|
|
kpt# 69, nband= 12, wtk= 1.00000, kpt= 0.9000 0.9000 0.8000 (reduced coord)
|
|
-10.31544 7.86016 8.40135 10.37629 17.16578 18.26444 18.61197 25.17879
|
|
30.96575 32.39755 34.34461 39.95025
|
|
kpt# 70, nband= 12, wtk= 1.00000, kpt= 0.8750 0.8750 0.7500 (reduced coord)
|
|
-9.89338 6.79070 7.43774 10.08239 17.59187 19.00065 19.15544 25.10481
|
|
31.34379 31.60988 34.10058 40.92744
|
|
kpt# 71, nband= 12, wtk= 1.00000, kpt= 0.8500 0.8500 0.7000 (reduced coord)
|
|
-9.38002 5.73646 6.46133 9.71615 18.10638 19.50863 19.78429 24.96278
|
|
31.08999 31.63693 34.19786 42.02316
|
|
kpt# 72, nband= 12, wtk= 1.00000, kpt= 0.8250 0.8250 0.6500 (reduced coord)
|
|
-8.77735 4.71976 5.50109 9.28302 18.70545 19.63126 20.61624 24.83225
|
|
30.83779 31.76965 34.53452 43.09047
|
|
kpt# 73, nband= 12, wtk= 1.00000, kpt= 0.8000 0.8000 0.6000 (reduced coord)
|
|
-8.08826 3.75401 4.57785 8.79419 19.38427 19.51466 21.49984 24.79721
|
|
30.84609 31.65541 34.97497 43.85898
|
|
kpt# 74, nband= 12, wtk= 1.00000, kpt= 0.7750 0.7750 0.5500 (reduced coord)
|
|
-7.31712 2.84861 3.70828 8.26573 19.19669 20.13524 22.43747 24.89234
|
|
31.10199 31.20552 35.39948 44.13853
|
|
kpt# 75, nband= 12, wtk= 1.00000, kpt= 0.7500 0.7500 0.5000 (reduced coord)
|
|
-6.47090 2.00968 2.90692 7.71561 18.74687 20.94956 23.42367 25.10107
|
|
30.36354 31.58882 35.72466 44.10548
|
|
kpt# 76, nband= 12, wtk= 1.00000, kpt= 0.7250 0.7250 0.4500 (reduced coord)
|
|
-5.56132 1.24214 2.18994 7.16318 18.23475 21.81666 24.43461 25.39054
|
|
29.16220 32.28846 35.90877 44.08658
|
|
kpt# 77, nband= 12, wtk= 1.00000, kpt= 0.7000 0.7000 0.4000 (reduced coord)
|
|
-4.60958 0.54889 1.57855 6.62592 17.71185 22.72109 25.32161 25.72964
|
|
27.82664 33.18254 35.94120 44.22617
|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.6750 0.6750 0.3500 (reduced coord)
|
|
-3.65855 -0.06721 1.11273 6.11971 17.21228 23.64474 25.05987 26.09632
|
|
27.49076 34.25335 35.83723 44.50313
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.6500 0.6500 0.3000 (reduced coord)
|
|
-2.80037 -0.60448 0.87537 5.65751 16.75700 23.45054 24.56299 26.47248
|
|
28.44838 35.48315 35.62489 44.81629
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.6250 0.6250 0.2500 (reduced coord)
|
|
-2.19955 -1.06120 1.01483 5.25020 16.35943 21.61595 25.44602 26.84498
|
|
29.65281 35.34467 36.85299 45.02940
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.6000 0.6000 0.2000 (reduced coord)
|
|
-1.95922 -1.43633 1.60419 4.90678 16.02727 19.80852 26.25892 27.19571
|
|
30.90184 35.03391 38.33915 45.00435
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.5750 0.5750 0.1500 (reduced coord)
|
|
-1.95366 -1.72899 2.46546 4.63325 15.76548 18.14483 26.96081 27.50529
|
|
32.11217 34.73357 39.90285 44.67965
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.5500 0.5500 0.1000 (reduced coord)
|
|
-2.02184 -1.93851 3.34538 4.43482 15.57696 16.74693 27.50473 27.75268
|
|
33.18412 34.48142 41.46454 44.14551
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.5250 0.5250 0.0500 (reduced coord)
|
|
-2.08323 -2.06442 4.01741 4.31423 15.46325 15.77863 27.85061 27.91343
|
|
33.96104 34.31250 42.81451 43.63602
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.0000 (reduced coord)
|
|
-2.10641 -2.10641 4.27386 4.27386 15.42526 15.42526 27.96965 27.96965
|
|
34.25295 34.25295 43.42299 43.42299
|
|
|
|
================================================================================
|
|
== DATASET 46 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 46, }
|
|
dimensions: {natom: 2, nkpt: 85, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 824, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 42.
|
|
|
|
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 45.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 41.
|
|
|
|
mkfilename : get1den/=0, take file _DEN from output of DATASET 44.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.5000 0.5000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 1.93591
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
|
|
- 6.00000 4.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 4.35103316
|
|
--- l ekb(1:nproj) -->
|
|
0 6.431505 0.400560
|
|
1 -4.185684 -0.892924
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 2 ipert= 1
|
|
3) idir= 3 ipert= 1
|
|
4) idir= 1 ipert= 2
|
|
5) idir= 2 ipert= 2
|
|
6) idir= 3 ipert= 2
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 40.208E-10; max= 99.985E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.99672224E+04 eigvalue= -8.61757314E+02 local= -1.01763242E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.98783550E+02 Hartree= 5.27642126E+01 xc= -1.05366193E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.16057114E+03 enl0= 8.81069980E+03 enl1= -5.06811438E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.09372880E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730977E+01 fr.nonlo= 2.61571495E+04 Ewald= 4.53563294E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717694E+00 frxc 2 = 8.46330750E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5316847110E+04 Ha. Also 2DEtotal= 0.144678767634E+06 eV
|
|
(2DErelax= -2.0937287952E+04 Ha. 2DEnonrelax= 2.6254135062E+04 Ha)
|
|
( non-var. 2DEtotal : 8.1417136989E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.240E-10; max= 99.986E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.04171739E+04 eigvalue= -9.10000264E+02 local= -1.03948161E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.98782646E+02 Hartree= 5.27636891E+01 xc= -1.05364875E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.18394726E+03 enl0= 9.15822556E+03 enl1= -5.20804378E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.17824628E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730947E+01 fr.nonlo= 2.67238446E+04 Ewald= 4.53563294E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717693E+00 frxc 2 = 8.46330738E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5038367326E+04 Ha. Also 2DEtotal= 0.137100947334E+06 eV
|
|
(2DErelax= -2.1782462783E+04 Ha. 2DEnonrelax= 2.6820830109E+04 Ha)
|
|
( non-var. 2DEtotal : 6.8121990149E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.370E-10; max= 99.869E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.97614261E+04 eigvalue= -8.58742748E+02 local= -1.01045485E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.67877348E+02 Hartree= 3.97432643E+01 xc= -1.05899130E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.27450738E+03 enl0= 8.90131081E+03 enl1= -5.12533635E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.14181345E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730946E+01 fr.nonlo= 2.61945348E+04 Ewald= 2.97738910E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717692E+00 frxc 2 = 8.46330734E+00
|
|
Resulting in :
|
|
2DEtotal= 0.4857803405E+04 Ha. Also 2DEtotal= 0.132187553173E+06 eV
|
|
(2DErelax= -2.1418134485E+04 Ha. 2DEnonrelax= 2.6275937890E+04 Ha)
|
|
( non-var. 2DEtotal : 5.6531746988E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 40.234E-10; max= 99.958E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.99745165E+04 eigvalue= -8.62617307E+02 local= -1.01788600E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.98783230E+02 Hartree= 5.27640769E+01 xc= -1.05365497E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.15860231E+03 enl0= 8.81000415E+03 enl1= -5.06822232E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.09371334E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730985E+01 fr.nonlo= 2.61571261E+04 Ewald= 4.53563294E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717665E+00 frxc 2 = 8.46330874E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5316978275E+04 Ha. Also 2DEtotal= 0.144682336816E+06 eV
|
|
(2DErelax= -2.0937133361E+04 Ha. 2DEnonrelax= 2.6254111636E+04 Ha)
|
|
( non-var. 2DEtotal : 8.1360839932E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.895E-10; max= 99.970E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.04109452E+04 eigvalue= -9.09095080E+02 local= -1.03937283E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.98784133E+02 Hartree= 5.27648362E+01 xc= -1.05366364E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.19072387E+03 enl0= 9.15830098E+03 enl1= -5.20778625E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.17772718E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730990E+01 fr.nonlo= 2.67238890E+04 Ewald= 4.53563294E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717669E+00 frxc 2 = 8.46330892E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5043602704E+04 Ha. Also 2DEtotal= 0.137243409204E+06 eV
|
|
(2DErelax= -2.1777271849E+04 Ha. 2DEnonrelax= 2.6820874553E+04 Ha)
|
|
( non-var. 2DEtotal : 6.8255121491E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.527E-10; max= 99.908E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.97634559E+04 eigvalue= -8.58342578E+02 local= -1.01048340E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.67876952E+02 Hartree= 3.97431072E+01 xc= -1.05898592E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.27866434E+03 enl0= 8.89839356E+03 enl1= -5.12599668E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.14213533E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22731006E+01 fr.nonlo= 2.61945542E+04 Ewald= 2.97738910E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717668E+00 frxc 2 = 8.46330891E+00
|
|
Resulting in :
|
|
2DEtotal= 0.4854604078E+04 Ha. Also 2DEtotal= 0.132100495056E+06 eV
|
|
(2DErelax= -2.1421353271E+04 Ha. 2DEnonrelax= 2.6275957349E+04 Ha)
|
|
( non-var. 2DEtotal : 5.6203547164E+02 Ha)
|
|
|
|
Components of the Sternheimer part only of the second-order derivatives of the electronic energy,
|
|
EIGR2D, in Ha unit.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -6.5658212503E+00 0.0000000000E+00
|
|
1 1 2 1 -1.7823794747E+00 -4.1048893916E-02
|
|
1 1 3 1 -1.8644468556E+00 2.2266119190E-02
|
|
2 1 1 1 -1.7823794747E+00 4.1048893916E-02
|
|
2 1 2 1 -3.4973640843E+00 0.0000000000E+00
|
|
2 1 3 1 -1.8534475859E+00 3.3549290270E-03
|
|
3 1 1 1 -1.8644468556E+00 -2.2266119190E-02
|
|
3 1 2 1 -1.8534475859E+00 -3.3549290270E-03
|
|
3 1 3 1 -3.7056251898E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 3.0911354197E+00 0.0000000000E+00
|
|
1 1 2 1 3.1657075935E+00 4.3613437591E-01
|
|
1 1 3 1 2.3670449570E-01 3.9195155901E-02
|
|
2 1 1 1 3.1657075935E+00 -4.3613437591E-01
|
|
2 1 2 1 3.3151048030E+00 0.0000000000E+00
|
|
2 1 3 1 2.4766923723E-01 7.3464430556E-03
|
|
3 1 1 1 2.3670449570E-01 -3.9195155901E-02
|
|
3 1 2 1 2.4766923723E-01 -7.3464430556E-03
|
|
3 1 3 1 1.8660939666E-02 0.0000000000E+00
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 814.1713698793 0.0000000000
|
|
1 1 2 1 398.5106706176 -244.5980536950
|
|
1 1 3 1 301.2441213692 -399.3835535111
|
|
1 1 1 2 51.7074645760 86.3275015516
|
|
1 1 2 2 -110.5034203549 198.8334353308
|
|
1 1 3 2 -62.0170676212 144.3559424954
|
|
|
|
2 1 1 1 395.5552206803 333.9493780047
|
|
2 1 2 1 681.2199014811 0.0000000000
|
|
2 1 3 1 -72.8880481682 -412.4831205802
|
|
2 1 1 2 -54.3691582916 68.4211665814
|
|
2 1 2 2 118.7695361174 162.3403647760
|
|
2 1 3 2 36.7068143845 124.1736994132
|
|
|
|
3 1 1 1 349.0580375951 529.4977328032
|
|
3 1 2 1 -25.5143406597 551.4258598402
|
|
3 1 3 1 565.3174698718 0.0000000000
|
|
3 1 1 2 -55.8689618031 185.5432189648
|
|
3 1 2 2 -152.2718479878 163.3496762301
|
|
3 1 3 2 -156.6502976895 100.2465566453
|
|
|
|
1 2 1 1 49.6172296037 -84.9075633452
|
|
1 2 2 1 -110.6866183756 -199.7722195081
|
|
1 2 3 1 -59.6855655503 -145.6101996428
|
|
1 2 1 2 813.6083993121 0.0000000000
|
|
1 2 2 2 398.6808241187 244.7340265502
|
|
1 2 3 2 302.4727684445 398.1303002345
|
|
|
|
2 2 1 1 -55.7505482072 -67.8641857140
|
|
2 2 2 1 119.4659234768 -163.4410347451
|
|
2 2 3 1 36.6933147092 -126.6677222918
|
|
2 2 1 2 394.5517274340 -334.6672062603
|
|
2 2 2 2 682.5512148985 0.0000000000
|
|
2 2 3 2 -73.0163307635 411.6760909751
|
|
|
|
3 2 1 1 -60.5969254420 -186.4002024594
|
|
3 2 2 1 -153.0480999877 -166.9463214109
|
|
3 2 3 1 -152.1832420284 -100.4785414496
|
|
3 2 1 2 351.4268231636 -532.2328268172
|
|
3 2 2 2 -26.5445623289 -552.2546371476
|
|
3 2 3 2 562.0354716283 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 11.6245323041 -1.8072412707
|
|
1 1 2 1 -3.0426618743 1.2192316953
|
|
1 1 3 1 -0.0796425083 37.5389323214
|
|
1 1 1 2 4.0627929127 0.8816852024
|
|
1 1 2 2 -6.6629770952 2.7122185332
|
|
1 1 3 2 -0.6063894402 4.8126173992
|
|
|
|
2 1 1 1 -3.0624218358 2.7915446908
|
|
2 1 2 1 45.2321653602 -2.2035351154
|
|
2 1 3 1 -10.7730286387 10.9812530713
|
|
2 1 1 2 -15.4217709934 2.6219358965
|
|
2 1 2 2 3.9586087240 2.7838372120
|
|
2 1 3 2 -1.7049017649 6.3485474840
|
|
|
|
3 1 1 1 -2.0734763989 -31.6984046981
|
|
3 1 2 1 -13.0519492536 -4.7444316033
|
|
3 1 3 1 51.6853901700 -4.0332863526
|
|
3 1 1 2 5.3566915539 8.9080056664
|
|
3 1 2 2 0.5388623499 -1.3541632385
|
|
3 1 3 2 1.8494901011 -0.0281336468
|
|
|
|
1 2 1 1 4.2029436990 -0.9604707805
|
|
1 2 2 1 -6.7078737395 -2.6994964671
|
|
1 2 3 1 -0.7419018276 -4.9025436716
|
|
1 2 1 2 11.4800779831 1.8731004249
|
|
1 2 2 2 -3.1064384069 -1.2650608905
|
|
1 2 3 2 0.0706893308 -37.6480969017
|
|
|
|
2 2 1 1 -15.1840225897 -2.6765407260
|
|
2 2 2 1 4.0266379816 -2.6839954039
|
|
2 2 3 1 -2.0169769178 -6.4481211399
|
|
2 2 1 2 -3.2178625553 -2.7718336525
|
|
2 2 2 2 45.3011941587 2.1637941180
|
|
2 2 3 2 -10.7159540216 -11.0320625154
|
|
|
|
3 2 1 1 5.3092014631 -9.0155792165
|
|
3 2 2 1 0.4898863597 1.3038983463
|
|
3 2 3 1 1.9548602615 0.2056059374
|
|
3 2 1 2 -1.8299762641 31.6285414995
|
|
3 2 2 2 -13.0987351588 4.7218134202
|
|
3 2 3 2 51.5555317398 4.1464549772
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
|
|
Phonon energies in Hartree :
|
|
-2.877195E-02 -1.355416E-02 3.820488E-02 4.948051E-02 5.543764E-02
|
|
6.273605E-02
|
|
Phonon energies in meV :
|
|
- -7.829246E+02 -3.688273E+02 1.039608E+03 1.346433E+03 1.508535E+03
|
|
- 1.707135E+03
|
|
Phonon frequencies in cm-1 :
|
|
- -6.314713E+03 -2.974793E+03 8.385001E+03 1.085972E+04 1.216716E+04
|
|
- 1.376897E+04
|
|
Phonon frequencies in Thz :
|
|
- -1.893103E+02 -8.918206E+01 2.513760E+02 3.255661E+02 3.647621E+02
|
|
- 4.127834E+02
|
|
Phonon energies in Kelvin :
|
|
- -9.085453E+03 -4.280059E+03 1.206413E+04 1.562469E+04 1.750580E+04
|
|
- 1.981045E+04
|
|
Components of second-order derivatives of the electronic energy, EIGR2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -2.2185173599E+01 0.0000000000E+00
|
|
1 1 2 1 -1.8307614748E+01 -1.7259295105E+00
|
|
1 1 3 1 -3.6096443070E+00 -2.5460228082E-01
|
|
2 1 1 1 -1.8307614748E+01 1.7259295105E+00
|
|
2 1 2 1 -2.5720575300E+01 0.0000000000E+00
|
|
2 1 3 1 -3.6074013031E+00 -2.7660072703E-01
|
|
3 1 1 1 -3.6096443070E+00 2.5460228082E-01
|
|
3 1 2 1 -3.6074013031E+00 2.7660072703E-01
|
|
3 1 3 1 -5.1308521491E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 3.0911354197E+00 0.0000000000E+00
|
|
1 1 2 1 3.1657075935E+00 4.3613437591E-01
|
|
1 1 3 1 2.3670449570E-01 3.9195155901E-02
|
|
2 1 1 1 3.1657075935E+00 -4.3613437591E-01
|
|
2 1 2 1 3.3151048030E+00 0.0000000000E+00
|
|
2 1 3 1 2.4766923723E-01 7.3464430556E-03
|
|
3 1 1 1 2.3670449570E-01 -3.9195155901E-02
|
|
3 1 2 1 2.4766923723E-01 -7.3464430556E-03
|
|
3 1 3 1 1.8660939666E-02 0.0000000000E+00
|
|
|
|
================================================================================
|
|
|
|
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
|
|
Warning : the total shift must be computed through anaddb,
|
|
here, only the contribution of one q point is printed.
|
|
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
|
|
|
|
Eigenvalues (hartree) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 85 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.00166 -0.00154 -0.00531 -0.00531 -0.00596 -0.00596 -0.00131 -0.00490
|
|
-0.00477 -0.00574 0.00020 0.00020
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.04528 -0.04178 -0.14457 -0.14457 -0.16230 -0.16230 -0.03552 -0.13338
|
|
-0.12978 -0.15629 0.00539 0.00539
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 51 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 51, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
|
|
- 6.00000 4.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 4.35103316
|
|
--- l ekb(1:nproj) -->
|
|
0 6.431505 0.400560
|
|
1 -4.185684 -0.892924
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 796.875 796.819
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 51, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -11.922725882413 -1.192E+01 2.911E-01 8.328E+01
|
|
ETOT 2 -11.945614661826 -2.289E-02 4.807E-04 2.574E-01
|
|
ETOT 3 -11.945657908321 -4.325E-05 1.083E-04 1.417E-02
|
|
ETOT 4 -11.945656809427 1.099E-06 1.813E-04 1.334E-02
|
|
ETOT 5 -11.945661647118 -4.838E-06 4.552E-05 6.709E-05
|
|
ETOT 6 -11.945661669075 -2.196E-08 7.565E-05 1.946E-07
|
|
ETOT 7 -11.945661669117 -4.190E-11 1.774E-05 2.109E-10
|
|
|
|
At SCF step 7 vres2 = 2.11E-10 < tolvrs= 1.00E-08 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633560E-10
|
|
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886231E-09
|
|
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220361E-10
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 51, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: -4.190E-11, res2: 2.109E-10, residm: 1.774E-05, diffor: null, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.11969954E-03, 5.46220361E-10, 1.60886231E-09, ]
|
|
- [ 5.46220361E-10, -1.11969968E-03, -2.37633560E-10, ]
|
|
- [ 1.60886231E-09, -2.37633560E-10, -1.11969963E-03, ]
|
|
pressure_GPa: 3.2943E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -5.55241283E-09, 5.17370941E-08, 1.98690828E-08, ]
|
|
- [ 5.55241283E-09, -5.17370941E-08, -1.98690828E-08, ]
|
|
force_length_stats: {min: 5.56986234E-08, max: 5.56986234E-08, mean: 5.56986234E-08, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 18.537E-08; max= 17.738E-06
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 1.6874E-07; max dE/dt= 2.5063E-07; dE/dt below (all hartree)
|
|
1 -0.000000227342 -0.000000033092 -0.000000110461
|
|
2 0.000000250629 0.000000062472 0.000000197822
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000555241 0.00000005173709 0.00000001986908
|
|
2 0.00000000555241 -0.00000005173709 -0.00000001986908
|
|
frms,max,avg= 3.2157615E-08 5.1737094E-08 -7.000E-09 -6.088E-09 2.599E-09 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000028551652 0.00000266042812 0.00000102170923
|
|
2 0.00000028551652 -0.00000266042812 -0.00000102170923
|
|
frms,max,avg= 1.6536109E-06 2.6604281E-06 -3.600E-07 -3.130E-07 1.336E-07 e/A
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS51_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.39943 Average Vxc (hartree)= -0.50614
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39271 1.40208
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 10.86906 Average Vxc (eV)= -13.77273
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
|
|
29.91320 37.89256 37.89763 38.15260
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 51, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.14467682998358E+00
|
|
hartree : 1.03359821989624E+00
|
|
xc : -4.39530758336601E+00
|
|
Ewald energy : -1.29121750870816E+01
|
|
psp_core : 9.36307617913891E-01
|
|
local_psp : -4.85465180578579E+00
|
|
non_local_psp : -8.98109860677279E-01
|
|
total_energy : -1.19456616691169E+01
|
|
total_energy_eV : -3.25057985140029E+02
|
|
band_energy : 6.06254650255859E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633560E-10
|
|
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886231E-09
|
|
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220361E-10
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.2943E+01 GPa]
|
|
- sigma(1 1)= -3.29426922E+01 sigma(3 2)= -6.99141954E-06
|
|
- sigma(2 2)= -3.29426964E+01 sigma(3 1)= 4.73343553E-05
|
|
- sigma(3 3)= -3.29426948E+01 sigma(2 1)= 1.60703551E-05
|
|
|
|
================================================================================
|
|
== DATASET 52 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 52, }
|
|
dimensions: {natom: 2, nkpt: 85, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 51.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 51.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file teph_tdep_legacy_4o_DS51_WFK.nc
|
|
|
|
================================================================================
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS52_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
1.15E-14 8.93E-15 1.49E-14 1.23E-14 1.30E-14 1.65E-14 1.37E-14 2.13E-14
|
|
1.89E-14 1.73E-14 4.05E-14 2.38E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
Non-SCF case, kpt 2 ( 0.45833 0.00000 0.00000), residuals and eigenvalues=
|
|
9.65E-09 1.43E-09 7.19E-09 7.19E-09 3.93E-09 3.93E-09 3.29E-09 2.99E-09
|
|
1.71E-09 3.73E-09 1.37E-09 1.37E-09
|
|
-2.0096E-01 -9.1268E-02 2.9321E-01 2.9321E-01 7.0843E-01 7.0843E-01
|
|
7.4185E-01 9.6702E-01 1.1952E+00 1.2972E+00 1.3447E+00 1.3447E+00
|
|
Non-SCF case, kpt 3 ( 0.41667 0.00000 0.00000), residuals and eigenvalues=
|
|
6.41E-09 1.10E-09 9.51E-09 9.51E-09 1.00E-09 1.00E-09 3.79E-09 1.56E-09
|
|
1.56E-09 3.81E-09 4.46E-09 4.46E-09
|
|
-2.3215E-01 -5.1166E-02 2.9666E-01 2.9666E-01 7.0803E-01 7.0803E-01
|
|
7.3925E-01 9.6619E-01 1.1849E+00 1.3079E+00 1.3170E+00 1.3170E+00
|
|
Non-SCF case, kpt 4 ( 0.37500 0.00000 0.00000), residuals and eigenvalues=
|
|
3.43E-09 5.99E-09 1.17E-09 1.17E-09 9.27E-09 9.27E-09 3.72E-09 7.99E-09
|
|
2.21E-09 3.96E-09 3.96E-09 9.27E-10
|
|
-2.6362E-01 -4.9704E-03 3.0236E-01 3.0236E-01 7.0660E-01 7.0660E-01
|
|
7.3482E-01 9.6426E-01 1.1740E+00 1.2844E+00 1.2844E+00 1.3188E+00
|
|
Non-SCF case, kpt 5 ( 0.33333 0.00000 0.00000), residuals and eigenvalues=
|
|
9.82E-10 1.49E-09 2.61E-09 2.61E-09 2.45E-09 2.45E-09 6.12E-10 2.19E-09
|
|
6.47E-09 1.59E-09 1.59E-09 5.80E-09
|
|
-2.9285E-01 4.4556E-02 3.1026E-01 3.1026E-01 7.0313E-01 7.0313E-01
|
|
7.2835E-01 9.6070E-01 1.1651E+00 1.2550E+00 1.2550E+00 1.3264E+00
|
|
Non-SCF case, kpt 6 ( 0.29167 0.00000 0.00000), residuals and eigenvalues=
|
|
5.53E-09 4.18E-09 4.12E-09 4.12E-09 4.04E-09 4.04E-09 1.48E-09 4.70E-09
|
|
1.37E-09 9.24E-09 9.24E-09 2.27E-09
|
|
-3.1913E-01 9.6340E-02 3.2023E-01 3.2023E-01 6.9648E-01 6.9648E-01
|
|
7.1960E-01 9.5540E-01 1.1588E+00 1.2336E+00 1.2336E+00 1.3298E+00
|
|
Non-SCF case, kpt 7 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
1.61E-09 2.02E-09 3.00E-09 1.07E-09 3.40E-09 2.63E-09 2.07E-09 2.67E-09
|
|
1.36E-09 1.97E-09 2.81E-09 1.98E-09
|
|
-3.4215E-01 1.4960E-01 3.3207E-01 3.3207E-01 6.8591E-01 6.8591E-01
|
|
7.0811E-01 9.4864E-01 1.1534E+00 1.2231E+00 1.2231E+00 1.3309E+00
|
|
Non-SCF case, kpt 8 ( 0.20833 0.00000 0.00000), residuals and eigenvalues=
|
|
5.42E-09 1.22E-09 1.49E-09 1.75E-09 2.71E-09 8.83E-09 9.89E-09 1.14E-09
|
|
8.34E-10 2.68E-09 7.11E-09 2.57E-09
|
|
-3.6179E-01 2.0345E-01 3.4542E-01 3.4542E-01 6.7142E-01 6.7142E-01
|
|
6.9347E-01 9.4124E-01 1.1464E+00 1.2247E+00 1.2247E+00 1.3338E+00
|
|
Non-SCF case, kpt 9 ( 0.16667 0.00000 0.00000), residuals and eigenvalues=
|
|
1.58E-09 5.35E-10 1.57E-09 8.20E-09 1.83E-09 3.70E-09 6.55E-09 2.72E-09
|
|
4.36E-10 5.43E-09 7.92E-09 4.74E-09
|
|
-3.7794E-01 2.5665E-01 3.5971E-01 3.5971E-01 6.5401E-01 6.5401E-01
|
|
6.7537E-01 9.3406E-01 1.1361E+00 1.2386E+00 1.2386E+00 1.3423E+00
|
|
Non-SCF case, kpt 10 ( 0.12500 0.00000 0.00000), residuals and eigenvalues=
|
|
5.55E-09 3.60E-09 4.62E-09 5.59E-09 3.52E-09 3.10E-09 3.16E-09 4.36E-09
|
|
2.92E-09 3.57E-09 2.98E-09 1.58E-09
|
|
-3.9054E-01 3.0738E-01 3.7401E-01 3.7401E-01 6.3566E-01 6.3566E-01
|
|
6.5402E-01 9.2786E-01 1.1235E+00 1.2639E+00 1.2639E+00 1.3576E+00
|
|
Non-SCF case, kpt 11 ( 0.08333 0.00000 0.00000), residuals and eigenvalues=
|
|
7.43E-09 9.42E-10 1.40E-09 2.47E-09 7.88E-09 8.99E-10 6.16E-09 5.30E-09
|
|
5.58E-09 5.11E-09 1.44E-07 1.25E-06
|
|
-3.9957E-01 3.5250E-01 3.8681E-01 3.8681E-01 6.1898E-01 6.1898E-01
|
|
6.3109E-01 9.2314E-01 1.1112E+00 1.2995E+00 1.2995E+00 1.3769E+00
|
|
Non-SCF case, kpt 12 ( 0.04167 0.00000 0.00000), residuals and eigenvalues=
|
|
4.11E-10 1.86E-09 5.04E-09 7.43E-09 9.10E-09 6.84E-10 4.54E-09 3.83E-09
|
|
3.87E-09 2.14E-09 3.35E-08 8.48E-07
|
|
-4.0500E-01 3.8623E-01 3.9601E-01 3.9601E-01 6.0702E-01 6.0702E-01
|
|
6.1115E-01 9.2022E-01 1.1024E+00 1.3442E+00 1.3442E+00 1.3946E+00
|
|
Non-SCF case, kpt 13 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.36E-15 7.49E-15 1.62E-14 8.30E-15 1.61E-14 1.28E-14 8.27E-15 1.03E-14
|
|
1.28E-14 9.47E-09 4.22E-06 3.31E-14
|
|
-4.0681E-01 3.9943E-01 3.9943E-01 3.9943E-01 6.0260E-01 6.0260E-01
|
|
6.0260E-01 9.1923E-01 1.0993E+00 1.3925E+00 1.3925E+00 1.4021E+00
|
|
Non-SCF case, kpt 14 ( 0.00000 0.03571 0.03571), residuals and eigenvalues=
|
|
1.24E-10 6.96E-09 3.91E-09 6.64E-10 5.50E-10 2.49E-09 8.94E-09 2.28E-09
|
|
1.12E-09 8.20E-09 2.40E-06 1.04E-07
|
|
-4.0504E-01 3.9166E-01 3.9166E-01 3.9526E-01 6.0120E-01 6.1187E-01
|
|
6.1187E-01 9.2005E-01 1.1024E+00 1.3180E+00 1.3948E+00 1.4063E+00
|
|
Non-SCF case, kpt 15 ( 0.00000 0.07143 0.07143), residuals and eigenvalues=
|
|
1.16E-09 3.57E-09 5.13E-09 3.57E-09 7.79E-09 1.72E-09 7.07E-09 2.08E-09
|
|
6.26E-09 6.50E-09 3.75E-06 2.49E-08
|
|
-3.9972E-01 3.7185E-01 3.7185E-01 3.8311E-01 5.9708E-01 6.3616E-01
|
|
6.3616E-01 9.2075E-01 1.1115E+00 1.2447E+00 1.4015E+00 1.4187E+00
|
|
Non-SCF case, kpt 16 ( 0.00000 0.10714 0.10714), residuals and eigenvalues=
|
|
8.98E-10 6.55E-10 6.89E-10 6.85E-09 8.02E-10 3.80E-09 7.43E-09 9.28E-09
|
|
2.61E-09 6.35E-09 3.15E-06 3.02E-07
|
|
-3.9087E-01 3.4595E-01 3.4595E-01 3.6379E-01 5.9080E-01 6.6944E-01
|
|
6.6944E-01 9.1582E-01 1.1258E+00 1.1855E+00 1.4127E+00 1.4394E+00
|
|
Non-SCF case, kpt 17 ( 0.00000 0.14286 0.14286), residuals and eigenvalues=
|
|
6.20E-09 1.82E-09 2.01E-09 3.23E-10 2.03E-09 4.24E-09 7.64E-09 3.19E-09
|
|
7.61E-09 3.52E-09 3.13E-06 3.13E-07
|
|
-3.7851E-01 3.1807E-01 3.1807E-01 3.3835E-01 5.8310E-01 7.0755E-01
|
|
7.0755E-01 8.9756E-01 1.1440E+00 1.1487E+00 1.4284E+00 1.4681E+00
|
|
Non-SCF case, kpt 18 ( 0.00000 0.17857 0.17857), residuals and eigenvalues=
|
|
3.17E-10 3.92E-09 6.22E-09 1.15E-09 4.49E-09 1.08E-09 2.74E-09 9.90E-09
|
|
5.26E-09 4.74E-09 1.81E-06 1.59E-07
|
|
-3.6268E-01 2.9040E-01 2.9040E-01 3.0776E-01 5.7471E-01 7.4806E-01
|
|
7.4806E-01 8.6323E-01 1.1365E+00 1.1648E+00 1.4486E+00 1.5041E+00
|
|
Non-SCF case, kpt 19 ( 0.00000 0.21429 0.21429), residuals and eigenvalues=
|
|
3.34E-10 4.79E-09 2.76E-09 3.71E-09 8.28E-10 3.21E-09 4.61E-09 7.38E-10
|
|
2.15E-09 1.98E-09 7.00E-07 1.80E-07
|
|
-3.4340E-01 2.6418E-01 2.6418E-01 2.7286E-01 5.6639E-01 7.8959E-01
|
|
7.8959E-01 8.1893E-01 1.1418E+00 1.1866E+00 1.4732E+00 1.5465E+00
|
|
Non-SCF case, kpt 20 ( 0.00000 0.25000 0.25000), residuals and eigenvalues=
|
|
1.09E-09 6.40E-10 6.29E-09 7.26E-09 1.54E-09 8.33E-10 9.99E-09 9.63E-10
|
|
4.69E-09 7.63E-09 2.58E-07 1.99E-07
|
|
-3.2074E-01 2.3439E-01 2.4013E-01 2.4013E-01 5.5883E-01 7.7230E-01
|
|
8.3118E-01 8.3118E-01 1.1561E+00 1.2078E+00 1.5023E+00 1.5929E+00
|
|
Non-SCF case, kpt 21 ( 0.00000 0.28571 0.28571), residuals and eigenvalues=
|
|
5.57E-09 6.83E-10 4.38E-09 4.38E-09 7.07E-09 1.08E-09 5.13E-09 5.13E-09
|
|
9.25E-09 5.32E-09 1.34E-08 1.65E-08
|
|
-2.9478E-01 1.9299E-01 2.1870E-01 2.1870E-01 5.5259E-01 7.2794E-01
|
|
8.7201E-01 8.7201E-01 1.1739E+00 1.2270E+00 1.6375E+00 1.6375E+00
|
|
Non-SCF case, kpt 22 ( 0.00000 0.32143 0.32143), residuals and eigenvalues=
|
|
9.19E-10 4.16E-10 1.90E-09 1.90E-09 1.92E-09 9.54E-10 7.42E-09 7.42E-09
|
|
4.54E-09 1.77E-09 1.66E-09 2.49E-09
|
|
-2.6560E-01 1.4937E-01 2.0020E-01 2.0020E-01 5.4817E-01 6.8804E-01
|
|
9.1119E-01 9.1119E-01 1.1923E+00 1.2430E+00 1.6667E+00 1.6667E+00
|
|
Non-SCF case, kpt 23 ( 0.00000 0.35714 0.35714), residuals and eigenvalues=
|
|
8.19E-09 7.77E-09 1.99E-09 1.99E-09 4.79E-09 6.90E-10 4.12E-09 4.12E-09
|
|
1.58E-09 4.40E-09 4.60E-09 4.48E-09
|
|
-2.3334E-01 1.0419E-01 1.8484E-01 1.8484E-01 5.4597E-01 6.5343E-01
|
|
9.4756E-01 9.4756E-01 1.2098E+00 1.2550E+00 1.6658E+00 1.6658E+00
|
|
Non-SCF case, kpt 24 ( 0.00000 0.39286 0.39286), residuals and eigenvalues=
|
|
1.48E-09 2.14E-09 1.01E-09 1.01E-09 5.71E-10 3.29E-10 1.11E-09 1.11E-09
|
|
5.26E-09 5.35E-09 4.42E-09 4.40E-09
|
|
-1.9815E-01 5.8217E-02 1.7275E-01 1.7275E-01 5.4637E-01 6.2427E-01
|
|
9.7958E-01 9.7958E-01 1.2255E+00 1.2624E+00 1.6444E+00 1.6444E+00
|
|
Non-SCF case, kpt 25 ( 0.00000 0.42857 0.42857), residuals and eigenvalues=
|
|
6.97E-09 1.79E-09 4.23E-09 4.23E-09 2.77E-09 2.61E-09 4.85E-09 4.85E-09
|
|
7.83E-09 9.42E-09 1.44E-09 1.43E-09
|
|
-1.6025E-01 1.2195E-02 1.6406E-01 1.6406E-01 5.4975E-01 6.0036E-01
|
|
1.0052E+00 1.0052E+00 1.2392E+00 1.2652E+00 1.6200E+00 1.6200E+00
|
|
Non-SCF case, kpt 26 ( 0.00000 0.46429 0.46429), residuals and eigenvalues=
|
|
6.26E-10 2.08E-09 5.91E-09 5.91E-09 8.17E-09 4.79E-09 1.69E-09 1.69E-09
|
|
6.65E-10 7.72E-10 6.65E-09 6.65E-09
|
|
-1.1989E-01 -3.3209E-02 1.5881E-01 1.5881E-01 5.5646E-01 5.8137E-01
|
|
1.0220E+00 1.0220E+00 1.2504E+00 1.2639E+00 1.6022E+00 1.6022E+00
|
|
Non-SCF case, kpt 27 ( 0.00000 0.50000 0.50000), residuals and eigenvalues=
|
|
1.36E-14 1.01E-14 1.01E-14 1.29E-14 1.18E-14 1.78E-14 1.00E-14 1.59E-14
|
|
1.78E-14 1.72E-14 1.98E-13 8.46E-14
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
Non-SCF case, kpt 28 ( 0.03571 0.50000 0.53571), residuals and eigenvalues=
|
|
5.92E-09 5.92E-09 1.89E-09 1.89E-09 6.98E-09 6.98E-09 1.50E-09 1.50E-09
|
|
4.25E-09 4.25E-09 2.86E-09 2.86E-09
|
|
-7.6183E-02 -7.6183E-02 1.5293E-01 1.5293E-01 5.7428E-01 5.7428E-01
|
|
1.0245E+00 1.0245E+00 1.2543E+00 1.2543E+00 1.5880E+00 1.5880E+00
|
|
Non-SCF case, kpt 29 ( 0.07143 0.50000 0.57143), residuals and eigenvalues=
|
|
4.93E-10 4.93E-10 6.08E-10 6.08E-10 3.85E-10 3.85E-10 2.45E-09 2.45E-09
|
|
8.29E-09 8.29E-09 2.35E-09 2.35E-09
|
|
-7.2591E-02 -7.2591E-02 1.4159E-01 1.4159E-01 5.9543E-01 5.9543E-01
|
|
1.0139E+00 1.0139E+00 1.2423E+00 1.2423E+00 1.5707E+00 1.5707E+00
|
|
Non-SCF case, kpt 30 ( 0.10714 0.50000 0.60714), residuals and eigenvalues=
|
|
1.96E-09 1.96E-09 2.87E-09 2.87E-09 1.72E-09 1.72E-09 3.34E-09 3.34E-09
|
|
4.43E-09 4.43E-09 5.29E-09 5.29E-09
|
|
-6.6929E-02 -6.6929E-02 1.2563E-01 1.2563E-01 6.2770E-01 6.2770E-01
|
|
9.9476E-01 9.9476E-01 1.2262E+00 1.2262E+00 1.5529E+00 1.5529E+00
|
|
Non-SCF case, kpt 31 ( 0.14286 0.50000 0.64286), residuals and eigenvalues=
|
|
6.42E-09 6.42E-09 9.85E-10 9.85E-10 6.00E-09 6.00E-09 3.89E-09 3.89E-09
|
|
5.42E-09 5.42E-09 1.10E-08 1.10E-08
|
|
-5.9794E-02 -5.9794E-02 1.0806E-01 1.0806E-01 6.6796E-01 6.6796E-01
|
|
9.6622E-01 9.6622E-01 1.2103E+00 1.2103E+00 1.5388E+00 1.5388E+00
|
|
Non-SCF case, kpt 32 ( 0.17857 0.50000 0.67857), residuals and eigenvalues=
|
|
8.50E-10 8.50E-10 1.72E-09 1.72E-09 1.53E-09 1.53E-09 1.25E-09 1.25E-09
|
|
5.04E-09 5.04E-09 1.34E-09 1.34E-09
|
|
-5.2283E-02 -5.2283E-02 9.1881E-02 9.1881E-02 7.1289E-01 7.1289E-01
|
|
9.2941E-01 9.2941E-01 1.1981E+00 1.1981E+00 1.5292E+00 1.5292E+00
|
|
Non-SCF case, kpt 33 ( 0.21429 0.50000 0.71429), residuals and eigenvalues=
|
|
2.37E-09 2.37E-09 7.72E-10 7.72E-10 5.97E-09 5.97E-09 7.22E-09 7.22E-09
|
|
6.90E-09 6.90E-09 4.45E-09 4.45E-09
|
|
-4.6203E-02 -4.6203E-02 8.0150E-02 8.0150E-02 7.5739E-01 7.5739E-01
|
|
8.8927E-01 8.8927E-01 1.1908E+00 1.1908E+00 1.5237E+00 1.5237E+00
|
|
Non-SCF case, kpt 34 ( 0.25000 0.50000 0.75000), residuals and eigenvalues=
|
|
3.58E-09 3.58E-09 1.57E-09 1.57E-09 4.37E-09 4.37E-09 3.37E-09 3.37E-09
|
|
1.08E-09 1.08E-09 4.90E-09 4.90E-09
|
|
-4.3794E-02 -4.3794E-02 7.5777E-02 7.5777E-02 7.8270E-01 7.8270E-01
|
|
8.6526E-01 8.6526E-01 1.1883E+00 1.1883E+00 1.5220E+00 1.5220E+00
|
|
Non-SCF case, kpt 35 ( 0.27500 0.47500 0.75000), residuals and eigenvalues=
|
|
4.50E-09 1.84E-09 2.26E-09 9.17E-10 8.70E-10 3.47E-10 2.00E-09 3.62E-09
|
|
1.23E-09 2.79E-09 5.40E-09 7.36E-09
|
|
-5.7103E-02 -3.5037E-02 6.2273E-02 9.7759E-02 7.4556E-01 7.9210E-01
|
|
8.7511E-01 8.8434E-01 1.1639E+00 1.2121E+00 1.4923E+00 1.5501E+00
|
|
Non-SCF case, kpt 36 ( 0.30000 0.45000 0.75000), residuals and eigenvalues=
|
|
2.92E-09 6.50E-10 9.10E-10 4.20E-09 3.83E-09 2.10E-09 2.58E-10 1.11E-09
|
|
1.67E-09 4.24E-09 2.74E-09 4.42E-09
|
|
-6.7472E-02 -3.4331E-02 5.1496E-02 1.2873E-01 6.9339E-01 7.9534E-01
|
|
8.9238E-01 9.2016E-01 1.1386E+00 1.2360E+00 1.4550E+00 1.5821E+00
|
|
Non-SCF case, kpt 37 ( 0.32500 0.42500 0.75000), residuals and eigenvalues=
|
|
1.58E-09 2.62E-10 4.80E-09 3.54E-09 4.12E-10 7.23E-10 9.53E-09 7.89E-09
|
|
1.52E-09 3.37E-09 5.97E-09 1.72E-08
|
|
-7.4891E-02 -3.6329E-02 4.3651E-02 1.6008E-01 6.4646E-01 7.9541E-01
|
|
9.1216E-01 9.5375E-01 1.1149E+00 1.2599E+00 1.4138E+00 1.6150E+00
|
|
Non-SCF case, kpt 38 ( 0.35000 0.40000 0.75000), residuals and eigenvalues=
|
|
8.40E-10 6.94E-09 1.80E-09 6.65E-09 1.83E-09 8.02E-09 4.80E-09 3.33E-09
|
|
5.13E-09 5.82E-09 6.01E-09 9.92E-08
|
|
-7.9346E-02 -3.8256E-02 3.8892E-02 1.8390E-01 6.1334E-01 7.9471E-01
|
|
9.2852E-01 9.7775E-01 1.0968E+00 1.2840E+00 1.3751E+00 1.6429E+00
|
|
Non-SCF case, kpt 39 ( 0.37500 0.37500 0.75000), residuals and eigenvalues=
|
|
6.65E-10 2.37E-09 2.22E-09 9.62E-09 1.97E-09 3.93E-09 2.58E-09 2.23E-09
|
|
2.45E-09 6.49E-09 3.14E-09 6.12E-09
|
|
-8.0832E-02 -3.8998E-02 3.7294E-02 1.9294E-01 6.0120E-01 7.9437E-01
|
|
9.3512E-01 9.8653E-01 1.0897E+00 1.2989E+00 1.3543E+00 1.6548E+00
|
|
Non-SCF case, kpt 40 ( 0.38889 0.38889 0.72222), residuals and eigenvalues=
|
|
1.70E-09 9.37E-09 9.72E-10 4.46E-10 5.35E-09 1.96E-09 4.86E-09 5.92E-09
|
|
6.51E-09 1.08E-09 3.97E-09 2.85E-08
|
|
-9.6816E-02 -3.4195E-02 4.3832E-02 2.0188E-01 6.0991E-01 8.3302E-01
|
|
9.1374E-01 9.7104E-01 1.0716E+00 1.3036E+00 1.3303E+00 1.6411E+00
|
|
Non-SCF case, kpt 41 ( 0.40278 0.40278 0.69444), residuals and eigenvalues=
|
|
5.90E-09 3.84E-10 3.29E-09 7.38E-10 1.55E-09 2.93E-09 1.38E-09 4.59E-10
|
|
7.89E-09 2.50E-09 1.75E-09 1.86E-08
|
|
-1.1584E-01 -4.4611E-02 7.4582E-02 2.1312E-01 6.2112E-01 8.7225E-01
|
|
8.8543E-01 9.4100E-01 1.0683E+00 1.3056E+00 1.3168E+00 1.6030E+00
|
|
Non-SCF case, kpt 42 ( 0.41667 0.41667 0.66667), residuals and eigenvalues=
|
|
4.95E-10 8.31E-09 3.06E-09 7.65E-09 1.33E-09 1.51E-09 5.23E-10 2.42E-10
|
|
1.55E-09 3.92E-09 6.91E-09 4.12E-09
|
|
-1.3328E-01 -5.9974E-02 1.1426E-01 2.2623E-01 6.3467E-01 8.5246E-01
|
|
9.0290E-01 9.0979E-01 1.0755E+00 1.3055E+00 1.3126E+00 1.5493E+00
|
|
Non-SCF case, kpt 43 ( 0.43056 0.43056 0.63889), residuals and eigenvalues=
|
|
9.42E-09 2.88E-09 9.47E-10 5.47E-09 6.20E-09 9.54E-09 3.22E-09 9.12E-09
|
|
3.24E-09 8.62E-09 9.80E-09 1.51E-08
|
|
-1.4837E-01 -7.4918E-02 1.5594E-01 2.4058E-01 6.5012E-01 8.1760E-01
|
|
8.6418E-01 9.3967E-01 1.0911E+00 1.3037E+00 1.3157E+00 1.4923E+00
|
|
Non-SCF case, kpt 44 ( 0.44444 0.44444 0.61111), residuals and eigenvalues=
|
|
4.07E-09 9.80E-09 4.87E-10 2.75E-09 2.75E-09 3.46E-09 7.93E-10 2.03E-09
|
|
2.61E-09 3.88E-09 1.62E-09 9.03E-09
|
|
-1.6085E-01 -8.7878E-02 1.9660E-01 2.5535E-01 6.6670E-01 7.8372E-01
|
|
8.2633E-01 9.5967E-01 1.1153E+00 1.3011E+00 1.3238E+00 1.4404E+00
|
|
Non-SCF case, kpt 45 ( 0.45833 0.45833 0.58333), residuals and eigenvalues=
|
|
1.38E-09 1.89E-09 5.77E-10 8.41E-10 9.10E-10 6.92E-09 4.39E-09 7.94E-09
|
|
1.99E-09 2.25E-09 2.41E-09 1.82E-09
|
|
-1.7063E-01 -9.8273E-02 2.3369E-01 2.6938E-01 6.8308E-01 7.5351E-01
|
|
7.9233E-01 9.6879E-01 1.1449E+00 1.2983E+00 1.3344E+00 1.3990E+00
|
|
Non-SCF case, kpt 46 ( 0.47222 0.47222 0.55556), residuals and eigenvalues=
|
|
5.32E-09 2.83E-09 4.86E-09 2.44E-09 1.73E-09 5.95E-09 6.29E-10 2.33E-09
|
|
2.05E-09 2.75E-09 2.89E-09 3.48E-09
|
|
-1.7764E-01 -1.0583E-01 2.6425E-01 2.8120E-01 6.9712E-01 7.2948E-01
|
|
7.6506E-01 9.7021E-01 1.1732E+00 1.2957E+00 1.3451E+00 1.3717E+00
|
|
Non-SCF case, kpt 47 ( 0.48611 0.48611 0.52778), residuals and eigenvalues=
|
|
1.56E-09 3.38E-09 7.43E-09 2.36E-09 2.17E-09 2.15E-09 3.08E-10 1.30E-09
|
|
2.18E-09 1.21E-09 6.18E-09 1.56E-09
|
|
-1.8185E-01 -1.1042E-01 2.8477E-01 2.8921E-01 7.0599E-01 7.1390E-01
|
|
7.4800E-01 9.6837E-01 1.1928E+00 1.2935E+00 1.3531E+00 1.3590E+00
|
|
Non-SCF case, kpt 48 ( 0.50000 0.50000 0.50000), residuals and eigenvalues=
|
|
1.13E-14 1.24E-14 1.17E-14 1.21E-14 1.16E-14 1.08E-14 1.87E-14 2.56E-14
|
|
2.06E-14 1.76E-14 2.33E-14 1.87E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
Non-SCF case, kpt 49 ( 0.47500 0.50000 0.52500), residuals and eigenvalues=
|
|
1.38E-09 3.84E-09 2.00E-09 2.15E-09 2.18E-09 3.76E-09 5.68E-10 1.62E-09
|
|
3.12E-09 1.46E-09 8.53E-09 1.22E-09
|
|
-1.8174E-01 -1.1029E-01 2.8425E-01 2.8893E-01 7.0628E-01 7.1372E-01
|
|
7.4854E-01 9.6846E-01 1.1923E+00 1.2935E+00 1.3533E+00 1.3589E+00
|
|
Non-SCF case, kpt 50 ( 0.45000 0.50000 0.55000), residuals and eigenvalues=
|
|
5.80E-09 3.30E-09 1.18E-09 2.70E-09 6.27E-10 2.07E-09 2.92E-09 2.07E-09
|
|
2.86E-09 4.24E-09 9.62E-09 6.42E-09
|
|
-1.7719E-01 -1.0535E-01 2.6287E-01 2.7958E-01 7.0106E-01 7.2361E-01
|
|
7.6955E-01 9.7039E-01 1.1707E+00 1.2954E+00 1.3491E+00 1.3692E+00
|
|
Non-SCF case, kpt 51 ( 0.42500 0.50000 0.57500), residuals and eigenvalues=
|
|
1.34E-09 2.29E-09 5.68E-09 3.36E-10 8.59E-10 7.09E-09 1.02E-09 6.61E-09
|
|
3.39E-09 2.78E-09 9.56E-09 2.42E-09
|
|
-1.6962E-01 -9.7192E-02 2.3244E-01 2.6421E-01 6.9608E-01 7.3273E-01
|
|
8.0582E-01 9.6938E-01 1.1382E+00 1.2955E+00 1.3496E+00 1.3911E+00
|
|
Non-SCF case, kpt 52 ( 0.40000 0.50000 0.60000), residuals and eigenvalues=
|
|
5.14E-09 9.48E-10 8.13E-10 8.02E-10 5.91E-09 5.79E-10 4.21E-09 3.30E-09
|
|
3.27E-09 8.26E-09 8.89E-09 9.49E-09
|
|
-1.5907E-01 -8.5994E-02 1.9726E-01 2.4338E-01 6.9426E-01 7.4214E-01
|
|
8.5001E-01 9.6294E-01 1.1008E+00 1.2922E+00 1.3568E+00 1.4257E+00
|
|
Non-SCF case, kpt 53 ( 0.37500 0.50000 0.62500), residuals and eigenvalues=
|
|
4.44E-10 2.99E-09 8.54E-09 1.79E-09 4.32E-09 1.47E-09 1.48E-09 5.06E-09
|
|
2.02E-09 9.55E-09 1.31E-09 2.58E-09
|
|
-1.4560E-01 -7.2066E-02 1.6049E-01 2.1807E-01 6.9742E-01 7.5280E-01
|
|
8.9287E-01 9.5085E-01 1.0673E+00 1.2852E+00 1.3705E+00 1.4696E+00
|
|
Non-SCF case, kpt 54 ( 0.35000 0.50000 0.65000), residuals and eigenvalues=
|
|
1.84E-09 6.16E-09 3.76E-10 5.61E-09 4.38E-09 3.75E-09 3.58E-09 2.33E-09
|
|
2.49E-09 9.64E-10 2.50E-09 3.79E-09
|
|
-1.2930E-01 -5.6048E-02 1.2456E-01 1.8960E-01 7.0622E-01 7.6479E-01
|
|
9.1804E-01 9.3449E-01 1.0535E+00 1.2748E+00 1.3904E+00 1.5156E+00
|
|
Non-SCF case, kpt 55 ( 0.32500 0.50000 0.67500), residuals and eigenvalues=
|
|
4.55E-09 1.66E-09 1.33E-09 2.53E-09 1.28E-09 8.49E-09 7.91E-09 6.87E-09
|
|
2.97E-09 1.90E-09 7.28E-09 1.54E-09
|
|
-1.1035E-01 -3.9479E-02 9.2018E-02 1.5945E-01 7.2048E-01 7.7753E-01
|
|
9.1049E-01 9.1564E-01 1.0739E+00 1.2606E+00 1.4163E+00 1.5524E+00
|
|
Non-SCF case, kpt 56 ( 0.30000 0.50000 0.70000), residuals and eigenvalues=
|
|
8.45E-09 5.15E-09 5.69E-10 6.53E-09 3.55E-09 1.63E-09 4.45E-09 6.14E-09
|
|
2.60E-09 1.75E-09 3.48E-09 4.04E-09
|
|
-8.9081E-02 -2.6732E-02 6.7775E-02 1.2913E-01 7.3942E-01 7.8913E-01
|
|
8.8647E-01 8.9610E-01 1.1124E+00 1.2420E+00 1.4480E+00 1.5665E+00
|
|
Non-SCF case, kpt 57 ( 0.27500 0.50000 0.72500), residuals and eigenvalues=
|
|
6.81E-09 5.96E-09 2.24E-09 4.21E-10 9.23E-10 3.85E-09 2.59E-09 4.57E-09
|
|
1.73E-09 1.58E-09 5.38E-09 9.46E-09
|
|
-6.6244E-02 -2.7397E-02 6.1613E-02 1.0034E-01 7.6145E-01 7.9373E-01
|
|
8.6684E-01 8.7801E-01 1.1526E+00 1.2181E+00 1.4844E+00 1.5532E+00
|
|
Non-SCF case, kpt 58 ( 0.25000 0.50000 0.75000), residuals and eigenvalues=
|
|
3.58E-09 3.58E-09 1.57E-09 1.57E-09 4.37E-09 4.37E-09 3.37E-09 3.37E-09
|
|
1.08E-09 1.08E-09 4.90E-09 4.90E-09
|
|
-4.3794E-02 -4.3794E-02 7.5777E-02 7.5777E-02 7.8270E-01 7.8270E-01
|
|
8.6526E-01 8.6526E-01 1.1883E+00 1.1883E+00 1.5220E+00 1.5220E+00
|
|
Non-SCF case, kpt 59 ( 0.28571 0.50000 0.78571), residuals and eigenvalues=
|
|
2.37E-09 2.37E-09 7.72E-10 7.72E-10 5.97E-09 5.97E-09 7.22E-09 7.22E-09
|
|
6.90E-09 6.90E-09 4.45E-09 4.45E-09
|
|
-4.6203E-02 -4.6203E-02 8.0150E-02 8.0150E-02 7.5739E-01 7.5739E-01
|
|
8.8927E-01 8.8927E-01 1.1908E+00 1.1908E+00 1.5237E+00 1.5237E+00
|
|
Non-SCF case, kpt 60 ( 0.32143 0.50000 0.82143), residuals and eigenvalues=
|
|
8.50E-10 8.50E-10 1.72E-09 1.72E-09 1.53E-09 1.53E-09 1.25E-09 1.25E-09
|
|
5.04E-09 5.04E-09 1.34E-09 1.34E-09
|
|
-5.2283E-02 -5.2283E-02 9.1881E-02 9.1881E-02 7.1289E-01 7.1289E-01
|
|
9.2941E-01 9.2941E-01 1.1981E+00 1.1981E+00 1.5292E+00 1.5292E+00
|
|
Non-SCF case, kpt 61 ( 0.35714 0.50000 0.85714), residuals and eigenvalues=
|
|
6.42E-09 6.42E-09 9.85E-10 9.85E-10 6.00E-09 6.00E-09 3.89E-09 3.89E-09
|
|
5.42E-09 5.42E-09 1.10E-08 1.10E-08
|
|
-5.9794E-02 -5.9794E-02 1.0806E-01 1.0806E-01 6.6796E-01 6.6796E-01
|
|
9.6622E-01 9.6622E-01 1.2103E+00 1.2103E+00 1.5388E+00 1.5388E+00
|
|
Non-SCF case, kpt 62 ( 0.39286 0.50000 0.89286), residuals and eigenvalues=
|
|
1.96E-09 1.96E-09 2.87E-09 2.87E-09 1.72E-09 1.72E-09 3.34E-09 3.34E-09
|
|
4.43E-09 4.43E-09 5.29E-09 5.29E-09
|
|
-6.6929E-02 -6.6929E-02 1.2563E-01 1.2563E-01 6.2770E-01 6.2770E-01
|
|
9.9476E-01 9.9476E-01 1.2262E+00 1.2262E+00 1.5529E+00 1.5529E+00
|
|
Non-SCF case, kpt 63 ( 0.42857 0.50000 0.92857), residuals and eigenvalues=
|
|
4.93E-10 4.93E-10 6.08E-10 6.08E-10 3.85E-10 3.85E-10 2.45E-09 2.45E-09
|
|
8.29E-09 8.29E-09 2.35E-09 2.35E-09
|
|
-7.2591E-02 -7.2591E-02 1.4159E-01 1.4159E-01 5.9543E-01 5.9543E-01
|
|
1.0139E+00 1.0139E+00 1.2423E+00 1.2423E+00 1.5707E+00 1.5707E+00
|
|
Non-SCF case, kpt 64 ( 0.46429 0.50000 0.96429), residuals and eigenvalues=
|
|
5.92E-09 5.92E-09 1.89E-09 1.89E-09 6.98E-09 6.98E-09 1.50E-09 1.50E-09
|
|
4.25E-09 4.25E-09 2.86E-09 2.86E-09
|
|
-7.6183E-02 -7.6183E-02 1.5293E-01 1.5293E-01 5.7428E-01 5.7428E-01
|
|
1.0245E+00 1.0245E+00 1.2543E+00 1.2543E+00 1.5880E+00 1.5880E+00
|
|
Non-SCF case, kpt 65 ( 0.50000 0.50000 1.00000), residuals and eigenvalues=
|
|
1.05E-14 1.18E-14 1.51E-14 1.20E-14 1.04E-14 1.79E-14 1.79E-14 1.45E-14
|
|
1.71E-14 1.84E-14 2.41E-13 1.48E-13
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
Non-SCF case, kpt 66 ( 0.47500 0.47500 0.95000), residuals and eigenvalues=
|
|
1.67E-09 8.09E-09 3.14E-09 7.91E-09 3.39E-09 1.77E-09 5.50E-09 9.45E-09
|
|
4.98E-09 3.01E-09 4.30E-09 9.33E-09
|
|
-7.6557E-02 -7.5866E-02 1.4764E-01 1.5854E-01 5.6826E-01 5.7985E-01
|
|
1.0235E+00 1.0258E+00 1.2480E+00 1.2610E+00 1.5734E+00 1.6036E+00
|
|
Non-SCF case, kpt 67 ( 0.45000 0.45000 0.90000), residuals and eigenvalues=
|
|
2.95E-09 7.32E-09 5.35E-09 3.95E-09 1.32E-09 1.85E-09 6.01E-09 4.16E-09
|
|
3.62E-09 4.73E-09 5.90E-09 2.78E-08
|
|
-7.4301E-02 -7.1239E-02 1.2294E-01 1.6298E-01 5.7244E-01 6.1544E-01
|
|
1.0108E+00 1.0199E+00 1.2195E+00 1.2672E+00 1.5238E+00 1.6223E+00
|
|
Non-SCF case, kpt 68 ( 0.42500 0.42500 0.85000), residuals and eigenvalues=
|
|
1.27E-09 3.16E-09 8.46E-09 1.33E-09 4.97E-09 1.96E-09 5.61E-10 3.23E-09
|
|
4.86E-09 4.46E-09 2.68E-09 1.45E-07
|
|
-7.1796E-02 -6.3539E-02 9.0604E-02 1.7027E-01 5.7937E-01 6.6681E-01
|
|
9.9079E-01 1.0108E+00 1.1801E+00 1.2764E+00 1.4664E+00 1.6419E+00
|
|
Non-SCF case, kpt 69 ( 0.40000 0.40000 0.80000), residuals and eigenvalues=
|
|
4.81E-09 9.16E-10 1.87E-09 3.96E-09 4.96E-09 3.47E-10 1.26E-09 9.12E-09
|
|
6.04E-09 8.24E-09 5.50E-09 5.95E-08
|
|
-7.2000E-02 -5.2784E-02 5.8953E-02 1.8032E-01 5.8899E-01 7.2795E-01
|
|
9.6500E-01 9.9942E-01 1.1356E+00 1.2875E+00 1.4089E+00 1.6539E+00
|
|
Non-SCF case, kpt 70 ( 0.37500 0.37500 0.75000), residuals and eigenvalues=
|
|
6.65E-10 2.37E-09 2.22E-09 9.62E-09 1.97E-09 3.93E-09 2.58E-09 2.23E-09
|
|
2.45E-09 6.49E-09 3.14E-09 6.12E-09
|
|
-8.0832E-02 -3.8998E-02 3.7294E-02 1.9294E-01 6.0120E-01 7.9437E-01
|
|
9.3512E-01 9.8653E-01 1.0897E+00 1.2989E+00 1.3543E+00 1.6548E+00
|
|
Non-SCF case, kpt 71 ( 0.35000 0.35000 0.70000), residuals and eigenvalues=
|
|
2.14E-09 2.18E-09 7.13E-10 5.23E-10 4.30E-09 1.62E-09 4.17E-09 3.00E-09
|
|
2.26E-09 2.13E-09 1.32E-09 4.75E-09
|
|
-1.0291E-01 -2.2214E-02 3.2169E-02 2.0791E-01 6.1581E-01 8.6179E-01
|
|
9.0267E-01 9.7285E-01 1.0455E+00 1.3040E+00 1.3092E+00 1.6470E+00
|
|
Non-SCF case, kpt 72 ( 0.32500 0.32500 0.65000), residuals and eigenvalues=
|
|
5.33E-09 4.40E-09 3.19E-09 1.19E-09 1.92E-09 5.83E-09 4.96E-09 5.60E-09
|
|
5.15E-09 6.37E-10 2.18E-09 7.00E-09
|
|
-1.3445E-01 -2.4700E-03 4.0892E-02 2.2490E-01 6.3254E-01 8.6893E-01
|
|
9.2093E-01 9.5902E-01 1.0103E+00 1.2588E+00 1.3170E+00 1.6355E+00
|
|
Non-SCF case, kpt 73 ( 0.30000 0.30000 0.60000), residuals and eigenvalues=
|
|
1.87E-09 3.44E-09 5.99E-09 8.19E-09 2.04E-09 3.78E-09 2.25E-09 2.07E-09
|
|
4.14E-09 7.05E-09 5.25E-09 2.68E-07
|
|
-1.6940E-01 2.0171E-02 5.8011E-02 2.4350E-01 6.5090E-01 8.3498E-01
|
|
9.3055E-01 9.4555E-01 1.0226E+00 1.2194E+00 1.3208E+00 1.6253E+00
|
|
Non-SCF case, kpt 74 ( 0.27500 0.27500 0.55000), residuals and eigenvalues=
|
|
9.96E-10 2.42E-09 4.22E-09 8.22E-10 7.19E-09 5.10E-09 5.64E-09 1.67E-09
|
|
8.22E-09 8.30E-09 4.49E-09 5.50E-07
|
|
-2.0437E-01 4.5648E-02 8.0479E-02 2.6324E-01 6.7011E-01 8.0175E-01
|
|
8.9796E-01 9.3309E-01 1.0717E+00 1.1866E+00 1.3196E+00 1.6202E+00
|
|
Non-SCF case, kpt 75 ( 0.25000 0.25000 0.50000), residuals and eigenvalues=
|
|
5.35E-10 1.18E-09 2.19E-09 2.45E-09 9.22E-09 9.40E-09 3.11E-09 1.67E-09
|
|
8.33E-09 8.17E-09 3.46E-09 5.22E-06
|
|
-2.3780E-01 7.3854E-02 1.0683E-01 2.8354E-01 6.8893E-01 7.6988E-01
|
|
8.6080E-01 9.2245E-01 1.1158E+00 1.1609E+00 1.3129E+00 1.6208E+00
|
|
Non-SCF case, kpt 76 ( 0.22500 0.22500 0.45000), residuals and eigenvalues=
|
|
5.11E-10 3.80E-09 9.78E-10 4.01E-09 7.53E-09 3.16E-10 3.15E-09 7.43E-10
|
|
5.00E-09 7.90E-10 2.88E-09 1.76E-04
|
|
-2.6890E-01 1.0468E-01 1.3628E-01 3.0376E-01 7.0547E-01 7.3996E-01
|
|
8.2456E-01 9.1478E-01 1.1430E+00 1.1468E+00 1.3009E+00 1.6222E+00
|
|
Non-SCF case, kpt 77 ( 0.20000 0.20000 0.40000), residuals and eigenvalues=
|
|
2.31E-09 2.32E-09 7.37E-09 3.93E-09 3.50E-09 4.87E-09 1.38E-09 3.54E-09
|
|
1.34E-09 2.23E-09 2.76E-09 1.59E-04
|
|
-2.9724E-01 1.3796E-01 1.6823E-01 3.2318E-01 7.1236E-01 7.1715E-01
|
|
7.9010E-01 9.1128E-01 1.1336E+00 1.1633E+00 1.2853E+00 1.6122E+00
|
|
Non-SCF case, kpt 78 ( 0.17500 0.17500 0.35000), residuals and eigenvalues=
|
|
1.29E-09 2.06E-09 6.79E-09 3.29E-09 2.57E-09 4.63E-10 6.25E-09 2.35E-09
|
|
9.10E-09 7.28E-09 1.61E-09 9.96E-05
|
|
-3.2256E-01 1.7345E-01 2.0216E-01 3.4114E-01 6.8741E-01 7.2144E-01
|
|
7.5763E-01 9.1257E-01 1.1333E+00 1.1675E+00 1.2691E+00 1.5839E+00
|
|
Non-SCF case, kpt 79 ( 0.15000 0.15000 0.30000), residuals and eigenvalues=
|
|
9.51E-09 1.00E-09 1.83E-09 2.37E-09 3.70E-09 5.64E-09 1.74E-09 1.64E-09
|
|
5.49E-09 1.32E-09 5.18E-09 1.77E-05
|
|
-3.4471E-01 2.1081E-01 2.3745E-01 3.5706E-01 6.6540E-01 7.1693E-01
|
|
7.2706E-01 9.1737E-01 1.1425E+00 1.1626E+00 1.2567E+00 1.5444E+00
|
|
Non-SCF case, kpt 80 ( 0.12500 0.12500 0.25000), residuals and eigenvalues=
|
|
6.61E-09 4.82E-10 1.21E-09 1.45E-09 4.85E-09 2.89E-09 7.00E-10 6.48E-10
|
|
2.70E-09 3.58E-09 6.00E-09 3.16E-05
|
|
-3.6358E-01 2.4955E-01 2.7333E-01 3.7052E-01 6.4649E-01 6.9826E-01
|
|
7.0395E-01 9.2258E-01 1.1519E+00 1.1616E+00 1.2532E+00 1.5041E+00
|
|
Non-SCF case, kpt 81 ( 0.10000 0.10000 0.20000), residuals and eigenvalues=
|
|
2.11E-09 4.78E-09 5.96E-09 6.31E-09 1.22E-09 2.12E-09 3.12E-09 6.69E-09
|
|
1.47E-09 8.87E-09 4.00E-09 9.12E-05
|
|
-3.7909E-01 2.8886E-01 3.0874E-01 3.8132E-01 6.3083E-01 6.7121E-01
|
|
6.8398E-01 9.2530E-01 1.1380E+00 1.1906E+00 1.2621E+00 1.4683E+00
|
|
Non-SCF case, kpt 82 ( 0.07500 0.07500 0.15000), residuals and eigenvalues=
|
|
4.73E-09 1.64E-09 1.82E-09 1.57E-09 4.00E-09 1.50E-09 9.50E-09 4.12E-09
|
|
3.12E-09 2.55E-09 1.59E-08 2.42E-04
|
|
-3.9119E-01 3.2732E-01 3.4213E-01 3.8946E-01 6.1855E-01 6.4623E-01
|
|
6.5924E-01 9.2480E-01 1.1235E+00 1.2291E+00 1.2844E+00 1.4395E+00
|
|
Non-SCF case, kpt 83 ( 0.05000 0.05000 0.10000), residuals and eigenvalues=
|
|
7.55E-09 7.58E-09 4.47E-09 4.28E-09 4.54E-09 4.91E-09 2.57E-09 6.66E-09
|
|
2.72E-09 2.51E-09 5.48E-08 4.09E-04
|
|
-3.9986E-01 3.6233E-01 3.7104E-01 3.9506E-01 6.0971E-01 6.2449E-01
|
|
6.3315E-01 9.2244E-01 1.1109E+00 1.2768E+00 1.3174E+00 1.4190E+00
|
|
Non-SCF case, kpt 84 ( 0.02500 0.02500 0.05000), residuals and eigenvalues=
|
|
3.83E-10 1.46E-09 6.19E-09 8.37E-09 4.81E-09 2.77E-09 2.95E-10 9.33E-09
|
|
1.26E-09 9.47E-09 4.56E-08 1.28E-04
|
|
-4.0507E-01 3.8895E-01 3.9170E-01 3.9835E-01 6.0439E-01 6.0865E-01
|
|
6.1150E-01 9.2014E-01 1.1023E+00 1.3329E+00 1.3568E+00 1.4066E+00
|
|
Non-SCF case, kpt 85 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.36E-15 7.49E-15 1.62E-14 8.30E-15 1.61E-14 1.28E-14 8.27E-15 1.03E-14
|
|
1.28E-14 9.47E-09 4.22E-06 3.31E-14
|
|
-4.0681E-01 3.9943E-01 3.9943E-01 3.9943E-01 6.0260E-01 6.0260E-01
|
|
6.0260E-01 9.1923E-01 1.0993E+00 1.3925E+00 1.3925E+00 1.4021E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 52, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.991E-09, diffor: 0.000E+00, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 33.223E-10; max= 99.913E-10
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS52_EIG
|
|
Eigenvalues (hartree) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.4583 0.0000 0.0000 (reduced coord)
|
|
-0.20096 -0.09127 0.29321 0.29321 0.70843 0.70843 0.74185 0.96702
|
|
1.19516 1.29724 1.34469 1.34469
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.4167 0.0000 0.0000 (reduced coord)
|
|
-0.23215 -0.05117 0.29666 0.29666 0.70803 0.70803 0.73925 0.96619
|
|
1.18491 1.30786 1.31699 1.31699
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.3750 0.0000 0.0000 (reduced coord)
|
|
-0.26362 -0.00497 0.30236 0.30236 0.70660 0.70660 0.73482 0.96426
|
|
1.17398 1.28440 1.28440 1.31881
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.3333 0.0000 0.0000 (reduced coord)
|
|
-0.29285 0.04456 0.31026 0.31026 0.70313 0.70313 0.72835 0.96070
|
|
1.16513 1.25499 1.25499 1.32638
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.2917 0.0000 0.0000 (reduced coord)
|
|
-0.31913 0.09634 0.32023 0.32023 0.69648 0.69648 0.71960 0.95540
|
|
1.15876 1.23360 1.23360 1.32981
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.34215 0.14960 0.33207 0.33207 0.68591 0.68591 0.70811 0.94864
|
|
1.15338 1.22307 1.22307 1.33090
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.2083 0.0000 0.0000 (reduced coord)
|
|
-0.36179 0.20345 0.34542 0.34542 0.67142 0.67142 0.69347 0.94124
|
|
1.14641 1.22472 1.22472 1.33380
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.1667 0.0000 0.0000 (reduced coord)
|
|
-0.37794 0.25665 0.35971 0.35971 0.65401 0.65401 0.67537 0.93406
|
|
1.13615 1.23859 1.23859 1.34235
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.1250 0.0000 0.0000 (reduced coord)
|
|
-0.39054 0.30738 0.37401 0.37401 0.63566 0.63566 0.65402 0.92786
|
|
1.12345 1.26392 1.26392 1.35757
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.0833 0.0000 0.0000 (reduced coord)
|
|
-0.39957 0.35250 0.38681 0.38681 0.61898 0.61898 0.63109 0.92314
|
|
1.11119 1.29954 1.29954 1.37695
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.0417 0.0000 0.0000 (reduced coord)
|
|
-0.40500 0.38623 0.39601 0.39601 0.60702 0.60702 0.61115 0.92022
|
|
1.10244 1.34421 1.34421 1.39459
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39254 1.40208
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0357 0.0357 (reduced coord)
|
|
-0.40504 0.39166 0.39166 0.39526 0.60120 0.61187 0.61187 0.92005
|
|
1.10241 1.31803 1.39479 1.40625
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0714 0.0714 (reduced coord)
|
|
-0.39972 0.37185 0.37185 0.38311 0.59708 0.63616 0.63616 0.92075
|
|
1.11150 1.24468 1.40151 1.41874
|
|
kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1071 0.1071 (reduced coord)
|
|
-0.39087 0.34595 0.34595 0.36379 0.59080 0.66944 0.66944 0.91582
|
|
1.12576 1.18552 1.41271 1.43943
|
|
kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1429 0.1429 (reduced coord)
|
|
-0.37851 0.31807 0.31807 0.33835 0.58310 0.70755 0.70755 0.89756
|
|
1.14401 1.14872 1.42839 1.46806
|
|
kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1786 0.1786 (reduced coord)
|
|
-0.36268 0.29040 0.29040 0.30776 0.57471 0.74806 0.74806 0.86323
|
|
1.13649 1.16481 1.44856 1.50409
|
|
kpt# 19, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2143 0.2143 (reduced coord)
|
|
-0.34340 0.26418 0.26418 0.27286 0.56639 0.78959 0.78959 0.81893
|
|
1.14178 1.18656 1.47322 1.54648
|
|
kpt# 20, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2500 0.2500 (reduced coord)
|
|
-0.32074 0.23439 0.24013 0.24013 0.55883 0.77230 0.83118 0.83118
|
|
1.15607 1.20780 1.50235 1.59288
|
|
kpt# 21, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2857 0.2857 (reduced coord)
|
|
-0.29478 0.19299 0.21870 0.21870 0.55259 0.72794 0.87201 0.87201
|
|
1.17387 1.22702 1.63752 1.63752
|
|
kpt# 22, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3214 0.3214 (reduced coord)
|
|
-0.26560 0.14937 0.20020 0.20020 0.54817 0.68804 0.91119 0.91119
|
|
1.19230 1.24303 1.66666 1.66666
|
|
kpt# 23, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3571 0.3571 (reduced coord)
|
|
-0.23334 0.10419 0.18484 0.18484 0.54597 0.65343 0.94756 0.94756
|
|
1.20976 1.25498 1.66578 1.66578
|
|
kpt# 24, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3929 0.3929 (reduced coord)
|
|
-0.19815 0.05822 0.17275 0.17275 0.54637 0.62427 0.97958 0.97958
|
|
1.22554 1.26235 1.64442 1.64442
|
|
kpt# 25, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4286 0.4286 (reduced coord)
|
|
-0.16025 0.01220 0.16406 0.16406 0.54975 0.60036 1.00520 1.00520
|
|
1.23922 1.26521 1.62001 1.62001
|
|
kpt# 26, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4643 0.4643 (reduced coord)
|
|
-0.11989 -0.03321 0.15881 0.15881 0.55646 0.58137 1.02199 1.02199
|
|
1.25042 1.26387 1.60221 1.60221
|
|
kpt# 27, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
kpt# 28, nband= 12, wtk= 1.00000, kpt= 0.0357 0.5000 0.5357 (reduced coord)
|
|
-0.07618 -0.07618 0.15293 0.15293 0.57428 0.57428 1.02450 1.02450
|
|
1.25435 1.25435 1.58800 1.58800
|
|
kpt# 29, nband= 12, wtk= 1.00000, kpt= 0.0714 0.5000 0.5714 (reduced coord)
|
|
-0.07259 -0.07259 0.14159 0.14159 0.59543 0.59543 1.01387 1.01387
|
|
1.24231 1.24231 1.57072 1.57072
|
|
kpt# 30, nband= 12, wtk= 1.00000, kpt= 0.1071 0.5000 0.6071 (reduced coord)
|
|
-0.06693 -0.06693 0.12563 0.12563 0.62770 0.62770 0.99476 0.99476
|
|
1.22617 1.22617 1.55289 1.55289
|
|
kpt# 31, nband= 12, wtk= 1.00000, kpt= 0.1429 0.5000 0.6429 (reduced coord)
|
|
-0.05979 -0.05979 0.10806 0.10806 0.66796 0.66796 0.96622 0.96622
|
|
1.21033 1.21033 1.53876 1.53876
|
|
kpt# 32, nband= 12, wtk= 1.00000, kpt= 0.1786 0.5000 0.6786 (reduced coord)
|
|
-0.05228 -0.05228 0.09188 0.09188 0.71289 0.71289 0.92941 0.92941
|
|
1.19812 1.19812 1.52917 1.52917
|
|
kpt# 33, nband= 12, wtk= 1.00000, kpt= 0.2143 0.5000 0.7143 (reduced coord)
|
|
-0.04620 -0.04620 0.08015 0.08015 0.75739 0.75739 0.88927 0.88927
|
|
1.19077 1.19077 1.52372 1.52372
|
|
kpt# 34, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-0.04379 -0.04379 0.07578 0.07578 0.78270 0.78270 0.86526 0.86526
|
|
1.18834 1.18834 1.52196 1.52196
|
|
kpt# 35, nband= 12, wtk= 1.00000, kpt= 0.2750 0.4750 0.7500 (reduced coord)
|
|
-0.05710 -0.03504 0.06227 0.09776 0.74556 0.79210 0.87511 0.88434
|
|
1.16394 1.21206 1.49229 1.55007
|
|
kpt# 36, nband= 12, wtk= 1.00000, kpt= 0.3000 0.4500 0.7500 (reduced coord)
|
|
-0.06747 -0.03433 0.05150 0.12873 0.69339 0.79534 0.89238 0.92016
|
|
1.13861 1.23598 1.45503 1.58207
|
|
kpt# 37, nband= 12, wtk= 1.00000, kpt= 0.3250 0.4250 0.7500 (reduced coord)
|
|
-0.07489 -0.03633 0.04365 0.16008 0.64646 0.79541 0.91216 0.95375
|
|
1.11493 1.25993 1.41383 1.61499
|
|
kpt# 38, nband= 12, wtk= 1.00000, kpt= 0.3500 0.4000 0.7500 (reduced coord)
|
|
-0.07935 -0.03826 0.03889 0.18390 0.61334 0.79471 0.92852 0.97775
|
|
1.09683 1.28396 1.37509 1.64290
|
|
kpt# 39, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-0.08083 -0.03900 0.03729 0.19294 0.60120 0.79437 0.93512 0.98653
|
|
1.08972 1.29889 1.35432 1.65480
|
|
kpt# 40, nband= 12, wtk= 1.00000, kpt= 0.3889 0.3889 0.7222 (reduced coord)
|
|
-0.09682 -0.03420 0.04383 0.20188 0.60991 0.83302 0.91374 0.97104
|
|
1.07165 1.30357 1.33031 1.64115
|
|
kpt# 41, nband= 12, wtk= 1.00000, kpt= 0.4028 0.4028 0.6944 (reduced coord)
|
|
-0.11584 -0.04461 0.07458 0.21312 0.62112 0.87225 0.88543 0.94100
|
|
1.06834 1.30561 1.31679 1.60303
|
|
kpt# 42, nband= 12, wtk= 1.00000, kpt= 0.4167 0.4167 0.6667 (reduced coord)
|
|
-0.13328 -0.05997 0.11426 0.22623 0.63467 0.85246 0.90290 0.90979
|
|
1.07547 1.30549 1.31260 1.54928
|
|
kpt# 43, nband= 12, wtk= 1.00000, kpt= 0.4306 0.4306 0.6389 (reduced coord)
|
|
-0.14837 -0.07492 0.15594 0.24058 0.65012 0.81760 0.86418 0.93967
|
|
1.09111 1.30372 1.31569 1.49227
|
|
kpt# 44, nband= 12, wtk= 1.00000, kpt= 0.4444 0.4444 0.6111 (reduced coord)
|
|
-0.16085 -0.08788 0.19660 0.25535 0.66670 0.78372 0.82633 0.95967
|
|
1.11525 1.30114 1.32376 1.44039
|
|
kpt# 45, nband= 12, wtk= 1.00000, kpt= 0.4583 0.4583 0.5833 (reduced coord)
|
|
-0.17063 -0.09827 0.23369 0.26938 0.68308 0.75351 0.79233 0.96879
|
|
1.14488 1.29832 1.33441 1.39902
|
|
kpt# 46, nband= 12, wtk= 1.00000, kpt= 0.4722 0.4722 0.5556 (reduced coord)
|
|
-0.17764 -0.10583 0.26425 0.28120 0.69712 0.72948 0.76506 0.97021
|
|
1.17317 1.29567 1.34511 1.37171
|
|
kpt# 47, nband= 12, wtk= 1.00000, kpt= 0.4861 0.4861 0.5278 (reduced coord)
|
|
-0.18185 -0.11042 0.28477 0.28921 0.70599 0.71390 0.74800 0.96837
|
|
1.19283 1.29347 1.35314 1.35903
|
|
kpt# 48, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
kpt# 49, nband= 12, wtk= 1.00000, kpt= 0.4750 0.5000 0.5250 (reduced coord)
|
|
-0.18174 -0.11029 0.28425 0.28893 0.70628 0.71372 0.74854 0.96846
|
|
1.19228 1.29353 1.35330 1.35892
|
|
kpt# 50, nband= 12, wtk= 1.00000, kpt= 0.4500 0.5000 0.5500 (reduced coord)
|
|
-0.17719 -0.10535 0.26287 0.27958 0.70106 0.72361 0.76955 0.97039
|
|
1.17074 1.29543 1.34909 1.36922
|
|
kpt# 51, nband= 12, wtk= 1.00000, kpt= 0.4250 0.5000 0.5750 (reduced coord)
|
|
-0.16962 -0.09719 0.23244 0.26421 0.69608 0.73273 0.80582 0.96938
|
|
1.13817 1.29552 1.34962 1.39112
|
|
kpt# 52, nband= 12, wtk= 1.00000, kpt= 0.4000 0.5000 0.6000 (reduced coord)
|
|
-0.15907 -0.08599 0.19726 0.24338 0.69426 0.74214 0.85001 0.96294
|
|
1.10078 1.29218 1.35685 1.42573
|
|
kpt# 53, nband= 12, wtk= 1.00000, kpt= 0.3750 0.5000 0.6250 (reduced coord)
|
|
-0.14560 -0.07207 0.16049 0.21807 0.69742 0.75280 0.89287 0.95085
|
|
1.06726 1.28523 1.37055 1.46962
|
|
kpt# 54, nband= 12, wtk= 1.00000, kpt= 0.3500 0.5000 0.6500 (reduced coord)
|
|
-0.12930 -0.05605 0.12456 0.18960 0.70622 0.76479 0.91804 0.93449
|
|
1.05350 1.27483 1.39037 1.51560
|
|
kpt# 55, nband= 12, wtk= 1.00000, kpt= 0.3250 0.5000 0.6750 (reduced coord)
|
|
-0.11035 -0.03948 0.09202 0.15945 0.72048 0.77753 0.91049 0.91564
|
|
1.07391 1.26061 1.41626 1.55238
|
|
kpt# 56, nband= 12, wtk= 1.00000, kpt= 0.3000 0.5000 0.7000 (reduced coord)
|
|
-0.08908 -0.02673 0.06777 0.12913 0.73942 0.78913 0.88647 0.89610
|
|
1.11244 1.24195 1.44802 1.56646
|
|
kpt# 57, nband= 12, wtk= 1.00000, kpt= 0.2750 0.5000 0.7250 (reduced coord)
|
|
-0.06624 -0.02740 0.06161 0.10034 0.76145 0.79373 0.86684 0.87801
|
|
1.15259 1.21813 1.48444 1.55322
|
|
kpt# 58, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-0.04379 -0.04379 0.07578 0.07578 0.78270 0.78270 0.86526 0.86526
|
|
1.18834 1.18834 1.52196 1.52196
|
|
kpt# 59, nband= 12, wtk= 1.00000, kpt= 0.2857 0.5000 0.7857 (reduced coord)
|
|
-0.04620 -0.04620 0.08015 0.08015 0.75739 0.75739 0.88927 0.88927
|
|
1.19077 1.19077 1.52372 1.52372
|
|
kpt# 60, nband= 12, wtk= 1.00000, kpt= 0.3214 0.5000 0.8214 (reduced coord)
|
|
-0.05228 -0.05228 0.09188 0.09188 0.71289 0.71289 0.92941 0.92941
|
|
1.19812 1.19812 1.52917 1.52917
|
|
kpt# 61, nband= 12, wtk= 1.00000, kpt= 0.3571 0.5000 0.8571 (reduced coord)
|
|
-0.05979 -0.05979 0.10806 0.10806 0.66796 0.66796 0.96622 0.96622
|
|
1.21033 1.21033 1.53876 1.53876
|
|
kpt# 62, nband= 12, wtk= 1.00000, kpt= 0.3929 0.5000 0.8929 (reduced coord)
|
|
-0.06693 -0.06693 0.12563 0.12563 0.62770 0.62770 0.99476 0.99476
|
|
1.22617 1.22617 1.55289 1.55289
|
|
kpt# 63, nband= 12, wtk= 1.00000, kpt= 0.4286 0.5000 0.9286 (reduced coord)
|
|
-0.07259 -0.07259 0.14159 0.14159 0.59543 0.59543 1.01387 1.01387
|
|
1.24231 1.24231 1.57072 1.57072
|
|
kpt# 64, nband= 12, wtk= 1.00000, kpt= 0.4643 0.5000 0.9643 (reduced coord)
|
|
-0.07618 -0.07618 0.15293 0.15293 0.57428 0.57428 1.02450 1.02450
|
|
1.25435 1.25435 1.58800 1.58800
|
|
kpt# 65, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 1.0000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
kpt# 66, nband= 12, wtk= 1.00000, kpt= 0.4750 0.4750 0.9500 (reduced coord)
|
|
-0.07656 -0.07587 0.14764 0.15854 0.56826 0.57985 1.02349 1.02580
|
|
1.24805 1.26096 1.57340 1.60359
|
|
kpt# 67, nband= 12, wtk= 1.00000, kpt= 0.4500 0.4500 0.9000 (reduced coord)
|
|
-0.07430 -0.07124 0.12294 0.16298 0.57244 0.61544 1.01078 1.01989
|
|
1.21949 1.26717 1.52379 1.62232
|
|
kpt# 68, nband= 12, wtk= 1.00000, kpt= 0.4250 0.4250 0.8500 (reduced coord)
|
|
-0.07180 -0.06354 0.09060 0.17027 0.57937 0.66681 0.99079 1.01080
|
|
1.18010 1.27644 1.46640 1.64195
|
|
kpt# 69, nband= 12, wtk= 1.00000, kpt= 0.4000 0.4000 0.8000 (reduced coord)
|
|
-0.07200 -0.05278 0.05895 0.18032 0.58899 0.72795 0.96500 0.99942
|
|
1.13562 1.28747 1.40894 1.65388
|
|
kpt# 70, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-0.08083 -0.03900 0.03729 0.19294 0.60120 0.79437 0.93512 0.98653
|
|
1.08972 1.29889 1.35432 1.65480
|
|
kpt# 71, nband= 12, wtk= 1.00000, kpt= 0.3500 0.3500 0.7000 (reduced coord)
|
|
-0.10291 -0.02221 0.03217 0.20791 0.61581 0.86179 0.90267 0.97285
|
|
1.04546 1.30398 1.30919 1.64697
|
|
kpt# 72, nband= 12, wtk= 1.00000, kpt= 0.3250 0.3250 0.6500 (reduced coord)
|
|
-0.13445 -0.00247 0.04089 0.22490 0.63254 0.86893 0.92093 0.95902
|
|
1.01027 1.25879 1.31699 1.63546
|
|
kpt# 73, nband= 12, wtk= 1.00000, kpt= 0.3000 0.3000 0.6000 (reduced coord)
|
|
-0.16940 0.02017 0.05801 0.24350 0.65090 0.83498 0.93055 0.94555
|
|
1.02261 1.21944 1.32081 1.62528
|
|
kpt# 74, nband= 12, wtk= 1.00000, kpt= 0.2750 0.2750 0.5500 (reduced coord)
|
|
-0.20437 0.04565 0.08048 0.26324 0.67011 0.80175 0.89796 0.93309
|
|
1.07169 1.18658 1.31962 1.62015
|
|
kpt# 75, nband= 12, wtk= 1.00000, kpt= 0.2500 0.2500 0.5000 (reduced coord)
|
|
-0.23780 0.07385 0.10683 0.28354 0.68893 0.76988 0.86080 0.92245
|
|
1.11584 1.16087 1.31286 1.62085
|
|
kpt# 76, nband= 12, wtk= 1.00000, kpt= 0.2250 0.2250 0.4500 (reduced coord)
|
|
-0.26890 0.10468 0.13628 0.30376 0.70547 0.73996 0.82456 0.91478
|
|
1.14298 1.14678 1.30091 1.62217
|
|
kpt# 77, nband= 12, wtk= 1.00000, kpt= 0.2000 0.2000 0.4000 (reduced coord)
|
|
-0.29724 0.13796 0.16823 0.32318 0.71236 0.71715 0.79010 0.91128
|
|
1.13357 1.16331 1.28531 1.61216
|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.1750 0.1750 0.3500 (reduced coord)
|
|
-0.32256 0.17345 0.20216 0.34114 0.68741 0.72144 0.75763 0.91257
|
|
1.13327 1.16751 1.26912 1.58394
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.1500 0.1500 0.3000 (reduced coord)
|
|
-0.34471 0.21081 0.23745 0.35706 0.66540 0.71693 0.72706 0.91737
|
|
1.14254 1.16264 1.25675 1.54436
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
|
|
-0.36358 0.24955 0.27333 0.37052 0.64649 0.69826 0.70395 0.92258
|
|
1.15186 1.16164 1.25317 1.50407
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.1000 0.1000 0.2000 (reduced coord)
|
|
-0.37909 0.28886 0.30874 0.38132 0.63083 0.67121 0.68398 0.92530
|
|
1.13797 1.19059 1.26214 1.46826
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.0750 0.0750 0.1500 (reduced coord)
|
|
-0.39119 0.32732 0.34213 0.38946 0.61855 0.64623 0.65924 0.92480
|
|
1.12350 1.22912 1.28437 1.43954
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.0500 0.0500 0.1000 (reduced coord)
|
|
-0.39986 0.36233 0.37104 0.39506 0.60971 0.62449 0.63315 0.92244
|
|
1.11090 1.27678 1.31743 1.41900
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.0250 0.0250 0.0500 (reduced coord)
|
|
-0.40507 0.38895 0.39170 0.39835 0.60439 0.60865 0.61150 0.92014
|
|
1.10233 1.33295 1.35678 1.40660
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39254 1.40208
|
|
Eigenvalues ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.4583 0.0000 0.0000 (reduced coord)
|
|
-5.46827 -2.48354 7.97868 7.97868 19.27732 19.27732 20.18676 26.31401
|
|
32.52204 35.29957 36.59097 36.59097
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.4167 0.0000 0.0000 (reduced coord)
|
|
-6.31705 -1.39230 8.07245 8.07245 19.26654 19.26654 20.11604 26.29138
|
|
32.24303 35.58874 35.83720 35.83720
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.3750 0.0000 0.0000 (reduced coord)
|
|
-7.17355 -0.13525 8.22771 8.22771 19.22746 19.22746 19.99547 26.23894
|
|
31.94572 34.95026 34.95026 35.88659
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|
|
31.08999 31.63693 34.19786 42.02430
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
|
|
-9.89338 6.79070 7.43774 10.08239 17.59187 19.00065 19.15544 25.10481
|
|
31.34379 31.60988 34.10058 40.92781
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.1000 0.1000 0.2000 (reduced coord)
|
|
-10.31544 7.86016 8.40135 10.37629 17.16578 18.26444 18.61197 25.17879
|
|
30.96575 32.39755 34.34461 39.95348
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.0750 0.0750 0.1500 (reduced coord)
|
|
-10.64487 8.90673 9.30971 10.59780 16.83173 17.58482 17.93873 25.16502
|
|
30.57207 33.44612 34.94958 39.17189
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.0500 0.0500 0.1000 (reduced coord)
|
|
-10.88078 9.85960 10.09641 10.75026 16.59112 16.99312 17.22887 25.10087
|
|
30.22913 34.74299 35.84907 38.61300
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.0250 0.0250 0.0500 (reduced coord)
|
|
-11.02254 10.58390 10.65858 10.83964 16.44629 16.56231 16.63975 25.03835
|
|
29.99586 36.27138 36.91978 38.27560
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86906 10.86906 10.86906 16.39757 16.39757 16.39757 25.01359
|
|
29.91320 37.89255 37.89302 38.15260
|
|
|
|
================================================================================
|
|
== DATASET 53 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 53, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 51.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 51.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file teph_tdep_legacy_4o_DS51_WFK.nc
|
|
|
|
================================================================================
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS53_EIG
|
|
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.50000), residuals and eigenvalues=
|
|
1.04E-14 1.19E-14 1.25E-14 1.55E-14 1.10E-14 1.26E-14 1.15E-14 1.92E-14
|
|
1.76E-14 2.36E-14 2.03E-14 3.05E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 53, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.473E-09, diffor: 0.000E+00, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.842E-11; max= 94.726E-10
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS53_EIG
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.5000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.5000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 54 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 54, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 51.
|
|
|
|
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 53.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.5000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 1.93514
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
|
|
- 6.00000 4.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 4.35103316
|
|
--- l ekb(1:nproj) -->
|
|
0 6.431505 0.400560
|
|
1 -4.185684 -0.892924
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 2 ipert= 1
|
|
3) idir= 3 ipert= 1
|
|
4) idir= 1 ipert= 2
|
|
5) idir= 2 ipert= 2
|
|
6) idir= 3 ipert= 2
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 54, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 11.266505909710 -4.002E+02 1.726E+00 2.645E+03
|
|
ETOT 2 10.333525120249 -9.330E-01 1.155E-02 1.059E+02
|
|
ETOT 3 10.290917214520 -4.261E-02 5.578E-05 1.228E-01
|
|
ETOT 4 10.290881840986 -3.537E-05 1.322E-05 3.303E-03
|
|
ETOT 5 10.290881410776 -4.302E-07 4.629E-08 1.996E-03
|
|
ETOT 6 10.290880855459 -5.553E-07 9.886E-09 3.066E-06
|
|
|
|
At SCF step 6 max residual= 9.89E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.427E-10; max= 98.861E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.75626710E+02 eigvalue= -1.19655333E+01 local= -1.27837964E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.50413844E+02 Hartree= 3.14186549E+01 xc= -9.88435497E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.64722963E+01 enl0= 1.17332816E+02 enl1= -6.51910852E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.01162070E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730977E+01 fr.nonlo= 3.36992583E+02 Ewald= 2.28311402E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717694E+00 frxc 2 = 8.46330750E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1029088086E+02 Ha. Also 2DEtotal= 0.280029109215E+03 eV
|
|
(2DErelax= -4.0116207007E+02 Ha. 2DEnonrelax= 4.1145295093E+02 Ha)
|
|
( non-var. 2DEtotal : 1.0290603111E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 54, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 11.262209543961 -4.002E+02 1.726E+00 2.643E+03
|
|
ETOT 2 10.334373815732 -9.278E-01 5.204E-03 1.056E+02
|
|
ETOT 3 10.291899031510 -4.247E-02 7.619E-05 1.255E-01
|
|
ETOT 4 10.291863244956 -3.579E-05 1.037E-05 3.074E-03
|
|
ETOT 5 10.291862844929 -4.000E-07 1.534E-07 1.832E-03
|
|
ETOT 6 10.291862337270 -5.077E-07 1.292E-08 7.960E-06
|
|
ETOT 7 10.291862335701 -1.569E-09 9.486E-09 2.556E-07
|
|
|
|
At SCF step 7 max residual= 9.49E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 48.050E-10; max= 94.858E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.75578016E+02 eigvalue= -1.19562501E+01 local= -1.27815167E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.50413353E+02 Hartree= 3.14183333E+01 xc= -9.88425897E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.64851069E+01 enl0= 1.17335770E+02 enl1= -6.51909282E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.01161087E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730947E+01 fr.nonlo= 3.36992584E+02 Ewald= 2.28311402E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717693E+00 frxc 2 = 8.46330738E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1029186234E+02 Ha. Also 2DEtotal= 0.280055816651E+03 eV
|
|
(2DErelax= -4.0116108683E+02 Ha. 2DEnonrelax= 4.1145294917E+02 Ha)
|
|
( non-var. 2DEtotal : 1.0291631310E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 54, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 17.074980954351 -4.290E+02 2.283E+00 2.493E+04
|
|
ETOT 2 16.107185966731 -9.678E-01 1.390E-01 1.715E+04
|
|
ETOT 3 12.557383476772 -3.550E+00 4.955E-03 2.059E+02
|
|
ETOT 4 12.465693517472 -9.169E-02 3.489E-04 9.386E-01
|
|
ETOT 5 12.465167084687 -5.264E-04 1.171E-05 2.460E-02
|
|
ETOT 6 12.465160546378 -6.538E-06 3.808E-07 7.448E-05
|
|
ETOT 7 12.465160526466 -1.991E-08 3.325E-08 2.283E-06
|
|
ETOT 8 12.465160526183 -2.830E-10 9.891E-09 3.378E-08
|
|
|
|
At SCF step 8 max residual= 9.89E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 43.861E-10; max= 98.908E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.77109232E+02 eigvalue= -1.26808754E+01 local= -1.29672662E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.20308135E+02 Hartree= 6.37523015E+01 xc= -1.03577534E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.66664219E+01 enl0= 1.18833349E+02 enl1= -6.46991755E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.33649877E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730946E+01 fr.nonlo= 3.36992586E+02 Ewald= 5.74932263E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717692E+00 frxc 2 = 8.46330734E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1246516053E+02 Ha. Also 2DEtotal= 0.339194267954E+03 eV
|
|
(2DErelax= -4.3364987683E+02 Ha. 2DEnonrelax= 4.4611503736E+02 Ha)
|
|
( non-var. 2DEtotal : 1.2465092327E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 54, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 11.266151071373 -4.002E+02 1.726E+00 2.645E+03
|
|
ETOT 2 10.333096391593 -9.331E-01 8.239E-03 1.060E+02
|
|
ETOT 3 10.290457736920 -4.264E-02 5.715E-05 1.226E-01
|
|
ETOT 4 10.290422620380 -3.512E-05 6.779E-06 4.204E-03
|
|
ETOT 5 10.290422021878 -5.985E-07 1.562E-08 2.248E-03
|
|
ETOT 6 10.290421401237 -6.206E-07 9.718E-09 1.899E-06
|
|
|
|
At SCF step 6 max residual= 9.72E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.096E-10; max= 97.177E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.75621740E+02 eigvalue= -1.19613334E+01 local= -1.27835835E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.50414369E+02 Hartree= 3.14187825E+01 xc= -9.88441254E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.64706546E+01 enl0= 1.17333578E+02 enl1= -6.51911386E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.01162581E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730985E+01 fr.nonlo= 3.36992632E+02 Ewald= 2.28311402E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717665E+00 frxc 2 = 8.46330874E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1029042140E+02 Ha. Also 2DEtotal= 0.280016606830E+03 eV
|
|
(2DErelax= -4.0116258112E+02 Ha. 2DEnonrelax= 4.1145300252E+02 Ha)
|
|
( non-var. 2DEtotal : 1.0290125043E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 54, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 11.260659955896 -4.002E+02 1.726E+00 2.643E+03
|
|
ETOT 2 10.332535603905 -9.281E-01 5.085E-03 1.057E+02
|
|
ETOT 3 10.290034298721 -4.250E-02 7.249E-05 1.229E-01
|
|
ETOT 4 10.289998545918 -3.575E-05 1.073E-05 1.272E-03
|
|
ETOT 5 10.289998362627 -1.833E-07 1.417E-07 7.318E-04
|
|
ETOT 6 10.289998161090 -2.015E-07 1.161E-08 1.749E-05
|
|
ETOT 7 10.289998156623 -4.467E-09 9.335E-09 1.174E-07
|
|
|
|
At SCF step 7 max residual= 9.33E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 42.102E-10; max= 93.350E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.75526826E+02 eigvalue= -1.19496411E+01 local= -1.27794786E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.50415087E+02 Hartree= 3.14188932E+01 xc= -9.88447844E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.65088987E+01 enl0= 1.17337776E+02 enl1= -6.51911398E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.01162995E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730990E+01 fr.nonlo= 3.36992622E+02 Ewald= 2.28311402E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717669E+00 frxc 2 = 8.46330892E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1028999816E+02 Ha. Also 2DEtotal= 0.280005089759E+03 eV
|
|
(2DErelax= -4.0116299536E+02 Ha. 2DEnonrelax= 4.1145299351E+02 Ha)
|
|
( non-var. 2DEtotal : 1.0289751443E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 54, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 17.074148423931 -4.290E+02 2.283E+00 2.491E+04
|
|
ETOT 2 16.106426006553 -9.677E-01 1.327E-01 1.713E+04
|
|
ETOT 3 12.558515847520 -3.548E+00 4.956E-03 2.062E+02
|
|
ETOT 4 12.466786399085 -9.173E-02 3.362E-04 9.387E-01
|
|
ETOT 5 12.466262953112 -5.234E-04 1.134E-05 2.561E-02
|
|
ETOT 6 12.466256185905 -6.767E-06 3.509E-07 7.499E-05
|
|
ETOT 7 12.466256165815 -2.009E-08 3.205E-08 2.222E-06
|
|
ETOT 8 12.466256165537 -2.781E-10 9.969E-09 3.415E-08
|
|
|
|
At SCF step 8 max residual= 9.97E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 44.431E-10; max= 99.688E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.77148815E+02 eigvalue= -1.26867064E+01 local= -1.29687568E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.20306901E+02 Hartree= 6.37514575E+01 xc= -1.03576743E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.66481953E+01 enl0= 1.18832414E+02 enl1= -6.46990859E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.33648827E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22731006E+01 fr.nonlo= 3.36992624E+02 Ewald= 5.74932263E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717668E+00 frxc 2 = 8.46330891E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1246625617E+02 Ha. Also 2DEtotal= 0.339224081818E+03 eV
|
|
(2DErelax= -4.3364882725E+02 Ha. 2DEnonrelax= 4.4611508341E+02 Ha)
|
|
( non-var. 2DEtotal : 1.2466203186E+01 Ha)
|
|
|
|
Components of the Sternheimer part only of the second-order derivatives of the electronic energy,
|
|
EIGR2D, in Ha unit.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -2.3690580169E+00 0.0000000000E+00
|
|
1 1 2 1 -1.1845297264E+00 5.1879578276E-07
|
|
1 1 3 1 -1.1845286707E+00 1.8404409503E-06
|
|
2 1 1 1 -1.1845297264E+00 -5.1879578273E-07
|
|
2 1 2 1 -2.3690600394E+00 0.0000000000E+00
|
|
2 1 3 1 -1.1845296736E+00 -9.5486688209E-07
|
|
3 1 1 1 -1.1845286707E+00 -1.8404409502E-06
|
|
3 1 2 1 -1.1845296736E+00 9.5486688215E-07
|
|
3 1 3 1 -2.2387498217E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 3.8402839571E-09 0.0000000000E+00
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 10.2906031011 0.0000000000
|
|
1 1 2 1 5.1457886001 0.0003332246
|
|
1 1 3 1 5.1450017358 0.0010980630
|
|
1 1 1 2 -8.7698857381 0.0012038088
|
|
1 1 2 2 -4.3845876766 -0.0004318268
|
|
1 1 3 2 -4.3854606771 0.0010746277
|
|
|
|
2 1 1 1 5.1457394548 -0.0003352205
|
|
2 1 2 1 10.2916313001 0.0000000000
|
|
2 1 3 1 5.1458488091 -0.0005806528
|
|
2 1 1 2 -4.3856929941 -0.0004012150
|
|
2 1 2 2 -8.7701242516 -0.0005377046
|
|
2 1 3 2 -4.3854698767 -0.0005683372
|
|
|
|
3 1 1 1 5.1447350417 -0.0011363170
|
|
3 1 2 1 5.1455462505 0.0005767615
|
|
3 1 3 1 12.4650923185 0.0000000000
|
|
3 1 1 2 -4.3848540608 0.0008149890
|
|
3 1 2 2 -4.3837981609 -0.0002825784
|
|
3 1 3 2 -5.8729145589 -0.0001608651
|
|
|
|
1 2 1 1 -8.7698626597 -0.0011978628
|
|
1 2 2 1 -4.3856738255 0.0004016595
|
|
1 2 3 1 -4.3847961731 -0.0007650324
|
|
1 2 1 2 10.2901250335 0.0000000000
|
|
1 2 2 2 5.1448194262 -0.0002873650
|
|
1 2 3 2 5.1453019532 -0.0006043854
|
|
|
|
2 2 1 1 -4.3845825194 0.0004422296
|
|
2 2 2 1 -8.7701261664 0.0005392161
|
|
2 2 3 1 -4.3836465213 0.0002962421
|
|
2 2 1 2 5.1447642676 0.0002810255
|
|
2 2 2 2 10.2897514330 0.0000000000
|
|
2 2 3 2 5.1460573093 0.0003258386
|
|
|
|
3 2 1 1 -4.3855086885 -0.0010553953
|
|
3 2 2 1 -4.3856292125 0.0005836056
|
|
3 2 3 1 -5.8729287293 0.0001603951
|
|
3 2 1 2 5.1451150828 0.0005909092
|
|
3 2 2 2 5.1457876524 -0.0003439472
|
|
3 2 3 2 12.4662031771 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.5107650706 0.0000008160
|
|
1 1 2 1 0.0488024091 -0.0000761697
|
|
1 1 3 1 -0.0488081818 0.0000101158
|
|
1 1 1 2 -0.3286138883 -0.0000314719
|
|
1 1 2 2 0.0649917864 -0.0000494979
|
|
1 1 3 2 -0.0650214713 0.0000140350
|
|
|
|
2 1 1 1 0.0488007992 0.0000760801
|
|
2 1 2 1 0.5106906341 -0.0000007264
|
|
2 1 3 1 -0.0488141061 -0.0000352330
|
|
2 1 1 2 0.0650395962 -0.0000250162
|
|
2 1 2 2 -0.3286608723 0.0000915443
|
|
2 1 3 2 -0.0649615628 0.0000170845
|
|
|
|
3 1 1 1 -0.0487923946 -0.0000118329
|
|
3 1 2 1 -0.0488043409 0.0000350583
|
|
3 1 3 1 0.5107710404 0.0000009011
|
|
3 1 1 2 -0.0650468957 -0.0000001661
|
|
3 1 2 2 -0.0650384076 0.0000301132
|
|
3 1 3 2 -0.3286593431 -0.0000306696
|
|
|
|
1 2 1 1 -0.3286146717 0.0000304818
|
|
1 2 2 1 0.0650439519 0.0000243562
|
|
1 2 3 1 -0.0650542109 0.0000018895
|
|
1 2 1 2 0.5107755502 0.0000000383
|
|
1 2 2 2 0.0488376763 0.0000417173
|
|
1 2 3 2 -0.0488487044 -0.0000025782
|
|
|
|
2 2 1 1 0.0649869366 0.0000502890
|
|
2 2 2 1 -0.3286608669 -0.0000907274
|
|
2 2 3 1 -0.0650397637 -0.0000302669
|
|
2 2 1 2 0.0488339602 -0.0000420019
|
|
2 2 2 2 0.5107114539 0.0000002463
|
|
2 2 3 2 -0.0487955522 0.0000136637
|
|
|
|
3 2 1 1 -0.0650141986 -0.0000128306
|
|
3 2 2 1 -0.0649587942 -0.0000154120
|
|
3 2 3 1 -0.3286586891 0.0000288677
|
|
3 2 1 2 -0.0488341242 0.0000019732
|
|
3 2 2 2 -0.0487896400 -0.0000144766
|
|
3 2 3 2 0.5106740471 0.0000005666
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.50000
|
|
Phonon energies in Hartree :
|
|
1.765546E-03 1.765739E-03 4.326015E-03 6.070984E-03 6.251093E-03
|
|
6.251221E-03
|
|
Phonon energies in meV :
|
|
- 4.804294E+01 4.804820E+01 1.177168E+02 1.651999E+02 1.701009E+02
|
|
- 1.701044E+02
|
|
Phonon frequencies in cm-1 :
|
|
- 3.874925E+02 3.875349E+02 9.494504E+02 1.332427E+03 1.371956E+03
|
|
- 1.371985E+03
|
|
Phonon frequencies in Thz :
|
|
- 1.161673E+01 1.161800E+01 2.846381E+01 3.994516E+01 4.113022E+01
|
|
- 4.113106E+01
|
|
Phonon energies in Kelvin :
|
|
- 5.575145E+02 5.575755E+02 1.366046E+03 1.917063E+03 1.973937E+03
|
|
- 1.973977E+03
|
|
Components of second-order derivatives of the electronic energy, EIGR2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -3.0242581238E+00 0.0000000000E+00
|
|
1 1 2 1 -1.5121329817E+00 3.7569572707E-06
|
|
1 1 3 1 -1.5121091154E+00 6.0621727282E-05
|
|
2 1 1 1 -1.5121329817E+00 -3.7569572707E-06
|
|
2 1 2 1 -3.0242680077E+00 0.0000000000E+00
|
|
2 1 3 1 -1.5121022358E+00 -2.3750696713E-05
|
|
3 1 1 1 -1.5121091154E+00 -6.0621727282E-05
|
|
3 1 2 1 -1.5121022358E+00 2.3750696713E-05
|
|
3 1 3 1 -4.8059425251E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 3.8402839571E-09 0.0000000000E+00
|
|
|
|
================================================================================
|
|
|
|
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
|
|
Warning : the total shift must be computed through anaddb,
|
|
here, only the contribution of one q point is printed.
|
|
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
|
|
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39271 1.40208
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
|
|
29.91320 37.89256 37.89763 38.15260
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.00624 -0.08032 -0.06753 -0.07408 -0.08096 -0.08096 -0.08096 -0.02971
|
|
-0.00907 0.04577 0.04935 0.01369
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.16978 -2.18552 -1.83752 -2.01591 -2.20294 -2.20294 -2.20294 -0.80856
|
|
-0.24672 1.24546 1.34284 0.37254
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 55 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 55, }
|
|
dimensions: {natom: 2, nkpt: 85, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 824, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 52.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 51.
|
|
|
|
mkfilename : get1den/=0, take file _DEN from output of DATASET 54.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
|
|
- 6.00000 4.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 4.35103316
|
|
--- l ekb(1:nproj) -->
|
|
0 6.431505 0.400560
|
|
1 -4.185684 -0.892924
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file teph_tdep_legacy_4o_DS52_WFK.nc
|
|
|
|
================================================================================
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS55_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.50000), residuals and eigenvalues=
|
|
9.25E-03 1.21E-01 5.88E-02 4.32E-01 4.04E-01 2.93E-01 9.72E-02 3.95E-01
|
|
7.89E-02 4.75E-01 1.15E-01 4.05E-02
|
|
-7.4935E-02 -6.0115E-02 1.6812E-01 1.6945E-01 5.8091E-01 6.1433E-01
|
|
1.0337E+00 1.0356E+00 1.2743E+00 1.2991E+00 1.6002E+00 1.7981E+00
|
|
prteigrs : nnsclo,ikpt= 1 1 max resid (excl. the buffer)= 4.74771E-01
|
|
Non-SCF case, kpt 2 ( 0.45833 0.00000 0.50000), residuals and eigenvalues=
|
|
6.74E-03 1.03E-01 5.20E-02 3.69E-01 3.49E-01 2.69E-01 8.27E-02 3.34E-01
|
|
7.05E-02 4.22E-01 9.69E-02 3.53E-02
|
|
-1.0003E-01 -3.8815E-02 1.5646E-01 1.6934E-01 5.9118E-01 6.0673E-01
|
|
1.0279E+00 1.0292E+00 1.2690E+00 1.2850E+00 1.5937E+00 1.7511E+00
|
|
prteigrs : nnsclo,ikpt= 1 2 max resid (excl. the buffer)= 4.21758E-01
|
|
Non-SCF case, kpt 3 ( 0.41667 0.00000 0.50000), residuals and eigenvalues=
|
|
5.02E-03 8.84E-02 4.62E-02 3.09E-01 2.95E-01 2.39E-01 7.04E-02 2.79E-01
|
|
6.29E-02 3.67E-01 8.14E-02 3.56E-02
|
|
-1.2199E-01 -1.5415E-02 1.3738E-01 1.7326E-01 5.9897E-01 6.2135E-01
|
|
1.0117E+00 1.0177E+00 1.2427E+00 1.2826E+00 1.5703E+00 1.7188E+00
|
|
prteigrs : nnsclo,ikpt= 1 3 max resid (excl. the buffer)= 3.67447E-01
|
|
Non-SCF case, kpt 4 ( 0.37500 0.00000 0.50000), residuals and eigenvalues=
|
|
3.91E-03 7.75E-02 4.33E-02 2.55E-01 2.44E-01 2.07E-01 6.02E-02 2.30E-01
|
|
5.56E-02 3.13E-01 6.79E-02 3.70E-02
|
|
-1.4075E-01 7.5989E-03 1.1655E-01 1.8015E-01 6.0263E-01 6.5796E-01
|
|
9.8701E-01 9.9887E-01 1.2123E+00 1.2817E+00 1.5307E+00 1.6947E+00
|
|
prteigrs : nnsclo,ikpt= 1 4 max resid (excl. the buffer)= 3.13298E-01
|
|
Non-SCF case, kpt 5 ( 0.33333 0.00000 0.50000), residuals and eigenvalues=
|
|
3.30E-03 7.00E-02 4.32E-02 2.05E-01 1.97E-01 1.76E-01 5.27E-02 1.87E-01
|
|
4.88E-02 2.61E-01 5.64E-02 3.58E-02
|
|
-1.5631E-01 2.2104E-02 1.0449E-01 1.8970E-01 6.0991E-01 7.0570E-01
|
|
9.5527E-01 9.7271E-01 1.1850E+00 1.2810E+00 1.4893E+00 1.6595E+00
|
|
prteigrs : nnsclo,ikpt= 1 5 max resid (excl. the buffer)= 2.61365E-01
|
|
Non-SCF case, kpt 6 ( 0.29167 0.00000 0.50000), residuals and eigenvalues=
|
|
3.06E-03 6.62E-02 4.60E-02 1.61E-01 1.55E-01 1.50E-01 4.84E-02 1.51E-01
|
|
4.27E-02 2.14E-01 4.68E-02 3.19E-02
|
|
-1.6865E-01 1.5229E-02 1.1562E-01 2.0171E-01 6.2051E-01 7.6068E-01
|
|
9.1871E-01 9.4021E-01 1.1630E+00 1.2811E+00 1.4537E+00 1.6082E+00
|
|
prteigrs : nnsclo,ikpt= 1 6 max resid (excl. the buffer)= 2.13610E-01
|
|
Non-SCF case, kpt 7 ( 0.25000 0.00000 0.50000), residuals and eigenvalues=
|
|
3.14E-03 6.53E-02 5.17E-02 1.23E-01 1.19E-01 1.28E-01 4.77E-02 1.22E-01
|
|
3.76E-02 1.72E-01 3.93E-02 2.72E-02
|
|
-1.7779E-01 -6.2316E-03 1.4380E-01 2.1588E-01 6.3369E-01 8.1901E-01
|
|
8.7971E-01 9.0351E-01 1.1467E+00 1.2820E+00 1.4254E+00 1.5475E+00
|
|
prteigrs : nnsclo,ikpt= 1 7 max resid (excl. the buffer)= 1.71692E-01
|
|
Non-SCF case, kpt 8 ( 0.20833 0.00000 0.50000), residuals and eigenvalues=
|
|
3.45E-03 6.87E-02 6.03E-02 9.17E-02 8.81E-02 1.13E-01 5.10E-02 9.95E-02
|
|
3.41E-02 1.37E-01 3.40E-02 2.35E-02
|
|
-1.8380E-01 -3.1106E-02 1.7766E-01 2.3177E-01 6.4897E-01 8.4039E-01
|
|
8.6357E-01 8.7780E-01 1.1369E+00 1.2839E+00 1.4034E+00 1.4865E+00
|
|
prteigrs : nnsclo,ikpt= 1 8 max resid (excl. the buffer)= 1.37099E-01
|
|
Non-SCF case, kpt 9 ( 0.16667 0.00000 0.50000), residuals and eigenvalues=
|
|
3.98E-03 7.56E-02 7.13E-02 6.67E-02 6.41E-02 1.05E-01 5.84E-02 8.47E-02
|
|
3.22E-02 1.11E-01 3.10E-02 2.19E-02
|
|
-1.8684E-01 -5.5197E-02 2.1225E-01 2.4863E-01 6.6568E-01 8.0315E-01
|
|
8.2680E-01 9.2636E-01 1.1364E+00 1.2868E+00 1.3867E+00 1.4321E+00
|
|
prteigrs : nnsclo,ikpt= 1 9 max resid (excl. the buffer)= 1.10991E-01
|
|
Non-SCF case, kpt 10 ( 0.12500 0.00000 0.50000), residuals and eigenvalues=
|
|
4.69E-03 8.61E-02 8.58E-02 4.84E-02 4.66E-02 1.04E-01 6.98E-02 7.71E-02
|
|
3.21E-02 9.41E-02 3.02E-02 2.29E-02
|
|
-1.8725E-01 -7.6641E-02 2.4434E-01 2.6540E-01 6.8267E-01 7.6990E-01
|
|
7.9298E-01 9.5932E-01 1.1495E+00 1.2906E+00 1.3739E+00 1.3900E+00
|
|
prteigrs : nnsclo,ikpt= 1 10 max resid (excl. the buffer)= 1.04006E-01
|
|
Non-SCF case, kpt 11 ( 0.08333 0.00000 0.50000), residuals and eigenvalues=
|
|
5.61E-03 1.00E-01 1.03E-01 3.68E-02 3.57E-02 1.10E-01 8.51E-02 7.68E-02
|
|
3.37E-02 8.64E-02 3.14E-02 2.63E-02
|
|
-1.8568E-01 -9.4102E-02 2.7061E-01 2.8067E-01 6.9818E-01 7.4289E-01
|
|
7.6646E-01 9.7276E-01 1.1733E+00 1.2942E+00 1.3611E+00 1.3693E+00
|
|
prteigrs : nnsclo,ikpt= 1 11 max resid (excl. the buffer)= 1.09918E-01
|
|
Non-SCF case, kpt 12 ( 0.04167 0.00000 0.50000), residuals and eigenvalues=
|
|
6.76E-03 1.18E-01 1.24E-01 3.25E-02 3.11E-02 1.22E-01 1.04E-01 8.31E-02
|
|
3.70E-02 8.67E-02 3.47E-02 3.18E-02
|
|
-1.8330E-01 -1.0596E-01 2.8706E-01 2.9313E-01 7.1023E-01 7.2482E-01
|
|
7.5061E-01 9.7451E-01 1.1944E+00 1.2943E+00 1.3577E+00 1.3644E+00
|
|
prteigrs : nnsclo,ikpt= 1 12 max resid (excl. the buffer)= 1.23936E-01
|
|
Non-SCF case, kpt 13 ( 0.00000 0.00000 0.50000), residuals and eigenvalues=
|
|
8.20E-03 1.39E-01 1.48E-01 3.44E-02 3.27E-02 1.37E-01 1.25E-01 9.50E-02
|
|
4.20E-02 9.21E-02 4.02E-02 3.91E-02
|
|
-1.8158E-01 -1.1029E-01 2.9251E-01 2.9939E-01 7.1659E-01 7.2057E-01
|
|
7.4627E-01 9.7413E-01 1.2029E+00 1.2932E+00 1.3609E+00 1.3673E+00
|
|
prteigrs : nnsclo,ikpt= 1 13 max resid (excl. the buffer)= 1.47640E-01
|
|
Non-SCF case, kpt 14 ( 0.00000 0.03571 0.53571), residuals and eigenvalues=
|
|
1.16E-02 1.42E-01 1.45E-01 3.17E-02 3.64E-02 1.37E-01 1.21E-01 9.14E-02
|
|
4.53E-02 9.40E-02 4.28E-02 3.76E-02
|
|
-1.8659E-01 -1.0208E-01 2.8791E-01 2.9726E-01 7.1573E-01 7.2639E-01
|
|
7.4942E-01 9.7616E-01 1.1955E+00 1.2962E+00 1.3496E+00 1.3743E+00
|
|
prteigrs : nnsclo,ikpt= 1 14 max resid (excl. the buffer)= 1.45042E-01
|
|
Non-SCF case, kpt 15 ( 0.00000 0.07143 0.57143), residuals and eigenvalues=
|
|
1.28E-02 1.45E-01 1.45E-01 3.87E-02 4.14E-02 1.36E-01 1.16E-01 9.35E-02
|
|
4.36E-02 9.34E-02 4.41E-02 3.23E-02
|
|
-1.9732E-01 -8.0948E-02 2.7103E-01 2.9462E-01 7.1537E-01 7.3762E-01
|
|
7.6006E-01 9.7662E-01 1.1796E+00 1.3016E+00 1.3166E+00 1.3945E+00
|
|
prteigrs : nnsclo,ikpt= 1 15 max resid (excl. the buffer)= 1.45022E-01
|
|
Non-SCF case, kpt 16 ( 0.00000 0.10714 0.60714), residuals and eigenvalues=
|
|
1.84E-02 1.49E-01 1.42E-01 4.56E-02 5.52E-02 1.37E-01 9.45E-02 9.59E-02
|
|
6.20E-02 1.03E-01 4.73E-02 3.64E-02
|
|
-2.0930E-01 -5.3038E-02 2.4464E-01 2.9437E-01 7.1865E-01 7.4899E-01
|
|
7.7762E-01 9.7564E-01 1.1596E+00 1.2727E+00 1.3105E+00 1.4292E+00
|
|
prteigrs : nnsclo,ikpt= 1 16 max resid (excl. the buffer)= 1.48559E-01
|
|
Non-SCF case, kpt 17 ( 0.00000 0.14286 0.64286), residuals and eigenvalues=
|
|
9.13E-02 1.35E-01 8.63E-02 3.40E-02 3.82E-02 6.66E-02 1.16E-01 9.88E-02
|
|
1.15E-01 7.19E-02 1.09E-01 4.81E-02
|
|
-2.2027E-01 -2.1411E-02 2.1256E-01 2.8978E-01 7.0304E-01 7.5375E-01
|
|
8.0393E-01 9.7722E-01 1.1426E+00 1.2279E+00 1.3134E+00 1.5073E+00
|
|
prteigrs : nnsclo,ikpt= 1 17 max resid (excl. the buffer)= 1.35158E-01
|
|
Non-SCF case, kpt 18 ( 0.00000 0.17857 0.67857), residuals and eigenvalues=
|
|
8.98E-02 1.19E-01 8.10E-02 4.85E-02 4.58E-02 7.28E-02 9.38E-02 9.20E-02
|
|
1.04E-01 7.42E-02 1.19E-01 6.79E-02
|
|
-2.2790E-01 1.3425E-02 1.7506E-01 2.8800E-01 6.9630E-01 7.6420E-01
|
|
8.2966E-01 9.6283E-01 1.1277E+00 1.2012E+00 1.3164E+00 1.5762E+00
|
|
prteigrs : nnsclo,ikpt= 1 18 max resid (excl. the buffer)= 1.18908E-01
|
|
Non-SCF case, kpt 19 ( 0.00000 0.21429 0.71429), residuals and eigenvalues=
|
|
8.70E-02 1.19E-01 7.80E-02 4.73E-02 4.55E-02 6.78E-02 8.46E-02 9.20E-02
|
|
9.55E-02 7.65E-02 1.22E-01 8.95E-02
|
|
-2.3295E-01 4.9824E-02 1.3645E-01 2.8629E-01 6.9418E-01 7.7068E-01
|
|
8.5425E-01 9.4168E-01 1.1197E+00 1.1801E+00 1.3184E+00 1.6304E+00
|
|
prteigrs : nnsclo,ikpt= 1 19 max resid (excl. the buffer)= 1.18995E-01
|
|
Non-SCF case, kpt 20 ( 0.00000 0.25000 0.75000), residuals and eigenvalues=
|
|
8.75E-02 8.87E-02 7.65E-02 7.59E-02 9.24E-02 9.22E-02 5.05E-02 5.25E-02
|
|
8.63E-02 8.17E-02 1.14E-01 9.95E-02
|
|
-2.3425E-01 7.5623E-02 1.0836E-01 2.8652E-01 6.8982E-01 7.7201E-01
|
|
8.6613E-01 9.2671E-01 1.1196E+00 1.1702E+00 1.3216E+00 1.6511E+00
|
|
prteigrs : nnsclo,ikpt= 1 20 max resid (excl. the buffer)= 9.24308E-02
|
|
Non-SCF case, kpt 21 ( 0.00000 0.28571 0.78571), residuals and eigenvalues=
|
|
8.93E-02 9.08E-02 7.84E-02 7.77E-02 9.42E-02 9.40E-02 5.47E-02 5.20E-02
|
|
8.83E-02 8.32E-02 1.12E-01 9.36E-02
|
|
-2.3235E-01 4.9565E-02 1.3517E-01 2.8702E-01 6.9083E-01 7.6883E-01
|
|
8.5362E-01 9.3944E-01 1.1220E+00 1.1796E+00 1.3211E+00 1.6235E+00
|
|
prteigrs : nnsclo,ikpt= 1 21 max resid (excl. the buffer)= 9.42471E-02
|
|
Non-SCF case, kpt 22 ( 0.00000 0.32143 0.82143), residuals and eigenvalues=
|
|
9.44E-02 9.61E-02 8.33E-02 8.25E-02 9.97E-02 9.92E-02 6.24E-02 5.51E-02
|
|
9.40E-02 8.77E-02 1.06E-01 8.13E-02
|
|
-2.2689E-01 1.3556E-02 1.7329E-01 2.8852E-01 6.9389E-01 7.6035E-01
|
|
8.2994E-01 9.6043E-01 1.1295E+00 1.2020E+00 1.3195E+00 1.5646E+00
|
|
prteigrs : nnsclo,ikpt= 1 22 max resid (excl. the buffer)= 9.96957E-02
|
|
Non-SCF case, kpt 23 ( 0.00000 0.35714 0.85714), residuals and eigenvalues=
|
|
1.03E-01 1.04E-01 9.14E-02 9.05E-02 1.09E-01 1.08E-01 7.40E-02 6.17E-02
|
|
1.03E-01 9.50E-02 9.89E-02 7.35E-02
|
|
-2.1815E-01 -2.0935E-02 2.1072E-01 2.9097E-01 6.9911E-01 7.4867E-01
|
|
8.0493E-01 9.7664E-01 1.1428E+00 1.2326E+00 1.3168E+00 1.5039E+00
|
|
prteigrs : nnsclo,ikpt= 1 23 max resid (excl. the buffer)= 1.08726E-01
|
|
Non-SCF case, kpt 24 ( 0.00000 0.39286 0.89286), residuals and eigenvalues=
|
|
1.14E-01 1.16E-01 1.02E-01 1.02E-01 1.21E-01 1.19E-01 8.96E-02 7.17E-02
|
|
1.16E-01 1.05E-01 9.44E-02 7.50E-02
|
|
-2.0651E-01 -5.2426E-02 2.4500E-01 2.9416E-01 7.0631E-01 7.3636E-01
|
|
7.8177E-01 9.8591E-01 1.1613E+00 1.2709E+00 1.3134E+00 1.4531E+00
|
|
prteigrs : nnsclo,ikpt= 1 24 max resid (excl. the buffer)= 1.21236E-01
|
|
Non-SCF case, kpt 25 ( 0.00000 0.42857 0.92857), residuals and eigenvalues=
|
|
1.28E-01 1.30E-01 1.17E-01 1.16E-01 1.37E-01 1.33E-01 1.09E-01 8.51E-02
|
|
1.32E-01 1.17E-01 9.63E-02 8.57E-02
|
|
-1.9270E-01 -7.9828E-02 2.7369E-01 2.9784E-01 7.1379E-01 7.2704E-01
|
|
7.6255E-01 9.8980E-01 1.1819E+00 1.3081E+00 1.3153E+00 1.4174E+00
|
|
prteigrs : nnsclo,ikpt= 1 25 max resid (excl. the buffer)= 1.37043E-01
|
|
Non-SCF case, kpt 26 ( 0.00000 0.46429 0.96429), residuals and eigenvalues=
|
|
1.46E-01 1.47E-01 1.34E-01 1.34E-01 1.56E-01 1.50E-01 1.33E-01 1.01E-01
|
|
1.50E-01 1.32E-01 1.07E-01 1.03E-01
|
|
-1.7887E-01 -1.0078E-01 2.9331E-01 3.0255E-01 7.1417E-01 7.2934E-01
|
|
7.4941E-01 9.9107E-01 1.1997E+00 1.3064E+00 1.3539E+00 1.3996E+00
|
|
prteigrs : nnsclo,ikpt= 1 26 max resid (excl. the buffer)= 1.55819E-01
|
|
Non-SCF case, kpt 27 ( 0.00000 0.50000 1.00000), residuals and eigenvalues=
|
|
9.16E-03 1.24E-01 1.39E-01 4.53E-01 2.94E-01 2.02E-01 1.94E-01 2.45E-01
|
|
1.20E-01 7.23E-02 1.51E-01 1.03E-01
|
|
-1.7516E-01 -1.0351E-01 2.9697E-01 3.3698E-01 7.1901E-01 7.5111E-01
|
|
7.5969E-01 9.7588E-01 1.2158E+00 1.3033E+00 1.3958E+00 1.4407E+00
|
|
prteigrs : nnsclo,ikpt= 1 27 max resid (excl. the buffer)= 4.53142E-01
|
|
Non-SCF case, kpt 28 ( 0.03571 0.50000 1.03571), residuals and eigenvalues=
|
|
7.41E-03 1.08E-01 1.24E-01 3.95E-01 2.65E-01 1.78E-01 1.60E-01 2.36E-01
|
|
1.04E-01 6.11E-02 1.38E-01 8.90E-02
|
|
-1.8549E-01 -9.3934E-02 2.9390E-01 3.2787E-01 7.1938E-01 7.5267E-01
|
|
7.6176E-01 9.7705E-01 1.2037E+00 1.3047E+00 1.3771E+00 1.4209E+00
|
|
prteigrs : nnsclo,ikpt= 1 28 max resid (excl. the buffer)= 3.95299E-01
|
|
Non-SCF case, kpt 29 ( 0.07143 0.50000 1.07143), residuals and eigenvalues=
|
|
6.06E-03 9.44E-02 1.14E-01 3.42E-01 2.37E-01 1.56E-01 1.28E-01 2.26E-01
|
|
8.90E-02 5.00E-02 1.27E-01 7.86E-02
|
|
-1.9905E-01 -7.4030E-02 2.8258E-01 3.1576E-01 7.1887E-01 7.5746E-01
|
|
7.7298E-01 9.7841E-01 1.1838E+00 1.3056E+00 1.3452E+00 1.4211E+00
|
|
prteigrs : nnsclo,ikpt= 1 29 max resid (excl. the buffer)= 3.41670E-01
|
|
Non-SCF case, kpt 30 ( 0.10714 0.50000 1.10714), residuals and eigenvalues=
|
|
5.05E-03 8.29E-02 1.11E-01 2.93E-01 2.12E-01 1.39E-01 1.01E-01 2.17E-01
|
|
7.59E-02 3.98E-02 1.20E-01 7.18E-02
|
|
-2.1197E-01 -4.7974E-02 2.5636E-01 3.1037E-01 7.1693E-01 7.6649E-01
|
|
7.9016E-01 9.7743E-01 1.1619E+00 1.2788E+00 1.3321E+00 1.4431E+00
|
|
prteigrs : nnsclo,ikpt= 1 30 max resid (excl. the buffer)= 2.92857E-01
|
|
Non-SCF case, kpt 31 ( 0.14286 0.50000 1.14286), residuals and eigenvalues=
|
|
4.31E-03 7.38E-02 1.14E-01 2.49E-01 1.93E-01 1.25E-01 7.97E-02 2.10E-01
|
|
6.49E-02 3.14E-02 1.17E-01 6.84E-02
|
|
-2.2268E-01 -1.7669E-02 2.2083E-01 3.0949E-01 7.1492E-01 7.7770E-01
|
|
8.1094E-01 9.7161E-01 1.1424E+00 1.2356E+00 1.3370E+00 1.4813E+00
|
|
prteigrs : nnsclo,ikpt= 1 31 max resid (excl. the buffer)= 2.49243E-01
|
|
Non-SCF case, kpt 32 ( 0.17857 0.50000 1.17857), residuals and eigenvalues=
|
|
3.79E-03 6.71E-02 1.23E-01 2.11E-01 1.76E-01 1.15E-01 6.46E-02 2.03E-01
|
|
5.67E-02 2.53E-02 1.16E-01 6.78E-02
|
|
-2.3058E-01 1.5771E-02 1.8130E-01 3.1119E-01 7.1481E-01 7.8636E-01
|
|
8.3345E-01 9.5988E-01 1.1281E+00 1.1988E+00 1.3453E+00 1.5317E+00
|
|
prteigrs : nnsclo,ikpt= 1 32 max resid (excl. the buffer)= 2.11097E-01
|
|
Non-SCF case, kpt 33 ( 0.21429 0.50000 1.21429), residuals and eigenvalues=
|
|
3.48E-03 6.41E-02 1.38E-01 1.79E-01 1.65E-01 1.09E-01 5.60E-02 1.99E-01
|
|
5.16E-02 2.18E-02 1.17E-01 6.55E-02
|
|
-2.3541E-01 5.1568E-02 1.4058E-01 3.1704E-01 7.2055E-01 7.8512E-01
|
|
8.5455E-01 9.4385E-01 1.1198E+00 1.1746E+00 1.3599E+00 1.5877E+00
|
|
prteigrs : nnsclo,ikpt= 1 33 max resid (excl. the buffer)= 1.98995E-01
|
|
Non-SCF case, kpt 34 ( 0.25000 0.50000 1.25000), residuals and eigenvalues=
|
|
5.16E-02 3.68E-02 5.79E-02 1.31E-01 1.10E-01 1.03E-01 5.18E-02 8.26E-02
|
|
3.15E-02 6.49E-02 1.04E-01 8.36E-02
|
|
-2.3501E-01 7.5840E-02 1.1221E-01 2.8403E-01 6.9386E-01 7.7133E-01
|
|
8.6786E-01 9.2845E-01 1.1238E+00 1.1620E+00 1.3141E+00 1.6445E+00
|
|
prteigrs : nnsclo,ikpt= 1 34 max resid (excl. the buffer)= 1.30780E-01
|
|
Non-SCF case, kpt 35 ( 0.27500 0.47500 1.25000), residuals and eigenvalues=
|
|
4.81E-02 3.58E-02 4.15E-02 8.79E-02 7.27E-02 6.66E-02 3.93E-02 6.12E-02
|
|
2.84E-02 4.97E-02 7.66E-02 6.87E-02
|
|
-2.5042E-01 7.5052E-02 1.4014E-01 2.9217E-01 7.0347E-01 7.4969E-01
|
|
8.4394E-01 9.2478E-01 1.1404E+00 1.1586E+00 1.3095E+00 1.5974E+00
|
|
prteigrs : nnsclo,ikpt= 1 35 max resid (excl. the buffer)= 8.79198E-02
|
|
Non-SCF case, kpt 36 ( 0.30000 0.45000 1.25000), residuals and eigenvalues=
|
|
4.53E-02 3.52E-02 2.87E-02 5.48E-02 4.36E-02 3.80E-02 2.93E-02 4.43E-02
|
|
2.86E-02 3.74E-02 5.13E-02 5.25E-02
|
|
-2.6256E-01 6.7058E-02 1.7825E-01 2.9616E-01 7.1236E-01 7.2592E-01
|
|
8.2429E-01 9.1707E-01 1.1538E+00 1.1719E+00 1.3094E+00 1.5423E+00
|
|
prteigrs : nnsclo,ikpt= 1 36 max resid (excl. the buffer)= 5.48347E-02
|
|
Non-SCF case, kpt 37 ( 0.32500 0.42500 1.25000), residuals and eigenvalues=
|
|
4.33E-02 3.51E-02 1.95E-02 3.05E-02 2.28E-02 1.73E-02 2.21E-02 3.22E-02
|
|
3.06E-02 2.83E-02 3.00E-02 3.83E-02
|
|
-2.7137E-01 6.0338E-02 2.1547E-01 2.9533E-01 6.8673E-01 7.3909E-01
|
|
8.0866E-01 9.0698E-01 1.1627E+00 1.1918E+00 1.3181E+00 1.4849E+00
|
|
prteigrs : nnsclo,ikpt= 1 37 max resid (excl. the buffer)= 4.32871E-02
|
|
Non-SCF case, kpt 38 ( 0.35000 0.40000 1.25000), residuals and eigenvalues=
|
|
4.21E-02 3.48E-02 1.40E-02 1.59E-02 1.03E-02 4.73E-03 1.76E-02 2.49E-02
|
|
3.26E-02 2.26E-02 1.53E-02 2.88E-02
|
|
-2.7675E-01 5.6118E-02 2.4726E-01 2.8867E-01 6.6376E-01 7.5815E-01
|
|
7.9422E-01 8.9829E-01 1.1681E+00 1.2069E+00 1.3405E+00 1.4301E+00
|
|
prteigrs : nnsclo,ikpt= 1 38 max resid (excl. the buffer)= 4.20822E-02
|
|
Non-SCF case, kpt 39 ( 0.37500 0.37500 1.25000), residuals and eigenvalues=
|
|
4.17E-02 3.47E-02 1.21E-02 1.10E-02 6.19E-03 9.18E-04 1.61E-02 2.24E-02
|
|
3.34E-02 2.07E-02 7.94E-03 2.55E-02
|
|
-2.7856E-01 5.4690E-02 2.6599E-01 2.7896E-01 6.5509E-01 7.7265E-01
|
|
7.8198E-01 8.9483E-01 1.1698E+00 1.2121E+00 1.3692E+00 1.3902E+00
|
|
prteigrs : nnsclo,ikpt= 1 39 max resid (excl. the buffer)= 4.16798E-02
|
|
Non-SCF case, kpt 40 ( 0.38889 0.38889 1.22222), residuals and eigenvalues=
|
|
4.16E-02 3.46E-02 1.22E-02 1.08E-02 5.99E-03 1.01E-03 1.45E-02 2.75E-02
|
|
3.54E-02 1.88E-02 8.49E-03 2.63E-02
|
|
-2.6768E-01 6.1689E-02 2.4714E-01 2.4883E-01 6.3533E-01 8.0738E-01
|
|
8.1568E-01 8.4989E-01 1.1777E+00 1.2171E+00 1.4089E+00 1.4356E+00
|
|
prteigrs : nnsclo,ikpt= 1 40 max resid (excl. the buffer)= 4.15981E-02
|
|
Non-SCF case, kpt 41 ( 0.40278 0.40278 1.19444), residuals and eigenvalues=
|
|
4.16E-02 3.44E-02 1.23E-02 1.06E-02 5.64E-03 1.94E-03 1.24E-02 2.82E-02
|
|
3.20E-02 1.72E-02 9.99E-03 2.60E-02
|
|
-2.5373E-01 6.9392E-02 2.1484E-01 2.2847E-01 6.1642E-01 7.9899E-01
|
|
8.4514E-01 8.5534E-01 1.1871E+00 1.2242E+00 1.4471E+00 1.4908E+00
|
|
prteigrs : nnsclo,ikpt= 1 41 max resid (excl. the buffer)= 4.15555E-02
|
|
Non-SCF case, kpt 42 ( 0.41667 0.41667 1.16667), residuals and eigenvalues=
|
|
4.15E-02 3.39E-02 1.26E-02 1.05E-02 5.24E-03 3.90E-03 1.12E-02 2.76E-02
|
|
2.68E-02 1.58E-02 1.24E-02 2.59E-02
|
|
-2.3678E-01 7.5760E-02 1.8080E-01 2.1086E-01 5.9931E-01 7.5119E-01
|
|
8.8401E-01 8.9291E-01 1.1966E+00 1.2323E+00 1.4824E+00 1.5509E+00
|
|
prteigrs : nnsclo,ikpt= 1 42 max resid (excl. the buffer)= 4.14970E-02
|
|
Non-SCF case, kpt 43 ( 0.43056 0.43056 1.13889), residuals and eigenvalues=
|
|
4.14E-02 4.56E-02 7.92E-03 3.63E-03 8.57E-03 6.86E-03 4.02E-02 3.62E-02
|
|
2.60E-02 1.59E-02 3.23E-02 3.03E-02
|
|
-2.1697E-01 7.5416E-02 1.5344E-01 1.9381E-01 5.8482E-01 7.0567E-01
|
|
9.2750E-01 9.3263E-01 1.2082E+00 1.2416E+00 1.5158E+00 1.6068E+00
|
|
prteigrs : nnsclo,ikpt= 1 43 max resid (excl. the buffer)= 4.55829E-02
|
|
Non-SCF case, kpt 44 ( 0.44444 0.44444 1.11111), residuals and eigenvalues=
|
|
2.81E-02 2.91E-02 3.39E-03 2.15E-03 5.37E-03 4.94E-03 2.81E-02 2.70E-02
|
|
1.37E-02 1.00E-02 2.37E-02 2.36E-02
|
|
-1.9438E-01 5.8422E-02 1.4189E-01 1.8089E-01 5.7295E-01 6.6474E-01
|
|
9.5924E-01 9.6421E-01 1.2169E+00 1.2493E+00 1.5416E+00 1.6367E+00
|
|
prteigrs : nnsclo,ikpt= 1 44 max resid (excl. the buffer)= 2.90767E-02
|
|
Non-SCF case, kpt 45 ( 0.45833 0.45833 1.08333), residuals and eigenvalues=
|
|
1.59E-02 1.64E-02 2.21E-03 1.23E-03 2.97E-03 3.07E-03 1.56E-02 1.58E-02
|
|
7.84E-03 5.82E-03 1.49E-02 1.41E-02
|
|
-1.6896E-01 2.7883E-02 1.4406E-01 1.7059E-01 5.6453E-01 6.2950E-01
|
|
9.8637E-01 9.9039E-01 1.2282E+00 1.2560E+00 1.5636E+00 1.6350E+00
|
|
prteigrs : nnsclo,ikpt= 1 45 max resid (excl. the buffer)= 1.64102E-02
|
|
Non-SCF case, kpt 46 ( 0.47222 0.47222 1.05556), residuals and eigenvalues=
|
|
7.25E-03 7.30E-03 6.31E-04 5.07E-04 1.30E-03 1.32E-03 7.61E-03 7.91E-03
|
|
2.74E-03 2.46E-03 7.34E-03 6.98E-03
|
|
-1.4082E-01 -7.2418E-03 1.5011E-01 1.6311E-01 5.6014E-01 6.0106E-01
|
|
1.0086E+00 1.0110E+00 1.2403E+00 1.2605E+00 1.5810E+00 1.6180E+00
|
|
prteigrs : nnsclo,ikpt= 1 46 max resid (excl. the buffer)= 7.90623E-03
|
|
Non-SCF case, kpt 47 ( 0.48611 0.48611 1.02778), residuals and eigenvalues=
|
|
2.00E-03 1.91E-03 1.09E-03 1.50E-04 3.37E-04 1.31E-03 1.94E-03 2.14E-03
|
|
1.23E-03 7.25E-04 1.83E-03 2.54E-03
|
|
-1.1021E-01 -4.2843E-02 1.5516E-01 1.5858E-01 5.6056E-01 5.8015E-01
|
|
1.0230E+00 1.0236E+00 1.2512E+00 1.2617E+00 1.5921E+00 1.6021E+00
|
|
prteigrs : nnsclo,ikpt= 1 47 max resid (excl. the buffer)= 2.14151E-03
|
|
Non-SCF case, kpt 48 ( 0.50000 0.50000 1.00000), residuals and eigenvalues=
|
|
5.34E-15 5.92E-15 8.44E-15 8.27E-15 8.27E-15 1.07E-14 1.19E-14 1.25E-14
|
|
1.36E-14 1.38E-14 1.47E-13 2.38E-13
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
Non-SCF case, kpt 49 ( 0.47500 0.50000 1.02500), residuals and eigenvalues=
|
|
1.81E-03 1.81E-03 1.43E-03 1.43E-03 1.66E-03 1.66E-03 1.89E-03 1.89E-03
|
|
1.42E-03 1.42E-03 3.01E-03 3.01E-03
|
|
-1.0669E-01 -4.6099E-02 1.5577E-01 1.5600E-01 5.6289E-01 5.8016E-01
|
|
1.0228E+00 1.0239E+00 1.2517E+00 1.2601E+00 1.5939E+00 1.5956E+00
|
|
prteigrs : nnsclo,ikpt= 1 49 max resid (excl. the buffer)= 1.88542E-03
|
|
Non-SCF case, kpt 50 ( 0.45000 0.50000 1.05000), residuals and eigenvalues=
|
|
6.28E-03 6.78E-03 4.79E-04 5.72E-03 6.55E-03 1.10E-03 7.20E-03 7.13E-03
|
|
2.79E-03 4.69E-03 1.02E-02 7.13E-03
|
|
-1.3346E-01 -1.3620E-02 1.5185E-01 1.5371E-01 5.6809E-01 6.0223E-01
|
|
1.0061E+00 1.0141E+00 1.2430E+00 1.2533E+00 1.5845E+00 1.5973E+00
|
|
prteigrs : nnsclo,ikpt= 1 50 max resid (excl. the buffer)= 7.20080E-03
|
|
Non-SCF case, kpt 51 ( 0.42500 0.50000 1.07500), residuals and eigenvalues=
|
|
1.43E-02 1.53E-02 2.31E-03 1.30E-02 1.48E-02 3.79E-03 1.62E-02 1.59E-02
|
|
6.92E-03 1.02E-02 2.30E-02 1.61E-02
|
|
-1.5741E-01 1.8427E-02 1.4573E-01 1.5243E-01 5.8173E-01 6.3213E-01
|
|
9.7914E-01 1.0006E+00 1.2363E+00 1.2389E+00 1.5640E+00 1.6018E+00
|
|
prteigrs : nnsclo,ikpt= 1 51 max resid (excl. the buffer)= 1.61700E-02
|
|
Non-SCF case, kpt 52 ( 0.40000 0.50000 1.10000), residuals and eigenvalues=
|
|
2.45E-02 2.68E-02 2.79E-03 2.29E-02 2.62E-02 4.23E-03 2.74E-02 2.90E-02
|
|
1.33E-02 1.60E-02 3.63E-02 2.49E-02
|
|
-1.7832E-01 4.6572E-02 1.3825E-01 1.5596E-01 6.0260E-01 6.6836E-01
|
|
9.4371E-01 9.8455E-01 1.2193E+00 1.2330E+00 1.5308E+00 1.6084E+00
|
|
prteigrs : nnsclo,ikpt= 1 52 max resid (excl. the buffer)= 2.89695E-02
|
|
Non-SCF case, kpt 53 ( 0.37500 0.50000 1.12500), residuals and eigenvalues=
|
|
3.81E-02 4.17E-02 5.45E-03 3.61E-02 4.11E-02 7.95E-03 4.28E-02 4.49E-02
|
|
2.12E-02 2.41E-02 5.08E-02 3.54E-02
|
|
-1.9596E-01 6.5827E-02 1.3035E-01 1.6984E-01 6.2938E-01 7.0981E-01
|
|
9.0795E-01 9.6620E-01 1.1964E+00 1.2308E+00 1.4866E+00 1.6153E+00
|
|
prteigrs : nnsclo,ikpt= 1 53 max resid (excl. the buffer)= 4.49146E-02
|
|
Non-SCF case, kpt 54 ( 0.35000 0.50000 1.15000), residuals and eigenvalues=
|
|
4.50E-02 3.58E-02 2.18E-02 5.43E-02 5.16E-02 2.30E-02 2.72E-02 3.11E-02
|
|
2.53E-02 2.92E-02 5.32E-02 3.81E-02
|
|
-2.0947E-01 7.5477E-02 1.2402E-01 1.9466E-01 6.6088E-01 7.4750E-01
|
|
8.5107E-01 9.4530E-01 1.1729E+00 1.2272E+00 1.4328E+00 1.6279E+00
|
|
prteigrs : nnsclo,ikpt= 1 54 max resid (excl. the buffer)= 5.42627E-02
|
|
Non-SCF case, kpt 55 ( 0.32500 0.50000 1.17500), residuals and eigenvalues=
|
|
4.66E-02 3.68E-02 2.61E-02 6.98E-02 6.69E-02 3.59E-02 2.89E-02 3.59E-02
|
|
2.90E-02 3.68E-02 6.39E-02 4.66E-02
|
|
-2.2058E-01 7.7282E-02 1.1838E-01 2.2494E-01 6.9383E-01 7.5932E-01
|
|
8.3829E-01 9.2331E-01 1.1517E+00 1.2177E+00 1.3812E+00 1.6352E+00
|
|
prteigrs : nnsclo,ikpt= 1 55 max resid (excl. the buffer)= 6.98354E-02
|
|
Non-SCF case, kpt 56 ( 0.30000 0.50000 1.20000), residuals and eigenvalues=
|
|
4.81E-02 3.71E-02 3.33E-02 8.81E-02 8.28E-02 5.15E-02 4.27E-02 4.01E-02
|
|
3.33E-02 4.56E-02 7.59E-02 5.92E-02
|
|
-2.2854E-01 7.6705E-02 1.1439E-01 2.5414E-01 7.2696E-01 7.3177E-01
|
|
8.7214E-01 9.0029E-01 1.1359E+00 1.1988E+00 1.3414E+00 1.6391E+00
|
|
prteigrs : nnsclo,ikpt= 1 56 max resid (excl. the buffer)= 8.80518E-02
|
|
Non-SCF case, kpt 57 ( 0.27500 0.50000 1.22500), residuals and eigenvalues=
|
|
4.98E-02 3.70E-02 4.37E-02 1.08E-01 9.79E-02 7.39E-02 4.77E-02 5.90E-02
|
|
3.41E-02 5.54E-02 8.93E-02 7.30E-02
|
|
-2.3335E-01 7.5889E-02 1.1228E-01 2.7580E-01 7.0462E-01 7.5679E-01
|
|
8.7852E-01 9.0994E-01 1.1268E+00 1.1743E+00 1.3197E+00 1.6417E+00
|
|
prteigrs : nnsclo,ikpt= 1 57 max resid (excl. the buffer)= 1.08363E-01
|
|
Non-SCF case, kpt 58 ( 0.25000 0.50000 1.25000), residuals and eigenvalues=
|
|
5.16E-02 3.68E-02 5.79E-02 1.31E-01 1.10E-01 1.03E-01 5.18E-02 8.26E-02
|
|
3.15E-02 6.49E-02 1.04E-01 8.36E-02
|
|
-2.3501E-01 7.5840E-02 1.1221E-01 2.8403E-01 6.9386E-01 7.7133E-01
|
|
8.6786E-01 9.2845E-01 1.1238E+00 1.1620E+00 1.3141E+00 1.6445E+00
|
|
prteigrs : nnsclo,ikpt= 1 58 max resid (excl. the buffer)= 1.30780E-01
|
|
Non-SCF case, kpt 59 ( 0.28571 0.50000 1.28571), residuals and eigenvalues=
|
|
3.80E-02 2.69E-02 4.50E-02 9.51E-02 8.09E-02 7.57E-02 4.02E-02 5.86E-02
|
|
2.30E-02 4.80E-02 7.74E-02 6.17E-02
|
|
-2.3411E-01 4.9439E-02 1.3585E-01 2.8428E-01 6.9353E-01 7.6692E-01
|
|
8.5070E-01 9.4091E-01 1.1230E+00 1.1692E+00 1.3128E+00 1.5832E+00
|
|
prteigrs : nnsclo,ikpt= 1 59 max resid (excl. the buffer)= 9.51301E-02
|
|
Non-SCF case, kpt 60 ( 0.32143 0.50000 1.32143), residuals and eigenvalues=
|
|
2.65E-02 1.87E-02 3.28E-02 6.83E-02 4.80E-02 5.84E-02 2.76E-02 4.89E-02
|
|
1.47E-02 3.24E-02 5.55E-02 3.86E-02
|
|
-2.3041E-01 1.3081E-02 1.7192E-01 2.8525E-01 6.9418E-01 7.5696E-01
|
|
8.2546E-01 9.5530E-01 1.1280E+00 1.1917E+00 1.3110E+00 1.5197E+00
|
|
prteigrs : nnsclo,ikpt= 1 60 max resid (excl. the buffer)= 6.82794E-02
|
|
Non-SCF case, kpt 61 ( 0.35714 0.50000 1.35714), residuals and eigenvalues=
|
|
1.70E-02 1.19E-02 2.26E-02 4.25E-02 3.08E-02 3.70E-02 1.85E-02 3.04E-02
|
|
9.60E-03 2.10E-02 3.48E-02 2.29E-02
|
|
-2.2296E-01 -2.1864E-02 2.0808E-01 2.8683E-01 6.9788E-01 7.4342E-01
|
|
7.9947E-01 9.6678E-01 1.1404E+00 1.2255E+00 1.3082E+00 1.4624E+00
|
|
prteigrs : nnsclo,ikpt= 1 61 max resid (excl. the buffer)= 4.25481E-02
|
|
Non-SCF case, kpt 62 ( 0.39286 0.50000 1.39286), residuals and eigenvalues=
|
|
9.52E-03 6.59E-03 1.26E-02 2.54E-02 1.25E-02 2.26E-02 1.22E-02 1.95E-02
|
|
5.33E-03 1.16E-02 2.04E-02 1.01E-02
|
|
-2.1298E-01 -5.3956E-02 2.4101E-01 2.8868E-01 7.0203E-01 7.2988E-01
|
|
7.7596E-01 9.6972E-01 1.1581E+00 1.2661E+00 1.3044E+00 1.4160E+00
|
|
prteigrs : nnsclo,ikpt= 1 62 max resid (excl. the buffer)= 2.54021E-02
|
|
Non-SCF case, kpt 63 ( 0.42857 0.50000 1.42857), residuals and eigenvalues=
|
|
4.23E-03 2.91E-03 6.19E-03 1.06E-02 5.55E-03 9.79E-03 5.49E-03 8.45E-03
|
|
2.52E-03 5.20E-03 8.74E-03 3.88E-03
|
|
-2.0077E-01 -8.1833E-02 2.6792E-01 2.9040E-01 7.0604E-01 7.1851E-01
|
|
7.5745E-01 9.6998E-01 1.1775E+00 1.2995E+00 1.3079E+00 1.3825E+00
|
|
prteigrs : nnsclo,ikpt= 1 63 max resid (excl. the buffer)= 1.06037E-02
|
|
Non-SCF case, kpt 64 ( 0.46429 0.50000 1.46429), residuals and eigenvalues=
|
|
1.11E-03 7.28E-04 1.18E-03 4.28E-03 3.55E-03 1.14E-03 1.95E-03 2.87E-03
|
|
6.47E-04 1.55E-03 3.53E-04 3.01E-03
|
|
-1.8895E-01 -1.0312E-01 2.8578E-01 2.9162E-01 7.0812E-01 7.1107E-01
|
|
7.4622E-01 9.6802E-01 1.1934E+00 1.2947E+00 1.3421E+00 1.3626E+00
|
|
prteigrs : nnsclo,ikpt= 1 64 max resid (excl. the buffer)= 4.27820E-03
|
|
Non-SCF case, kpt 65 ( 0.50000 0.50000 1.50000), residuals and eigenvalues=
|
|
3.62E-15 4.70E-15 8.97E-15 1.05E-14 8.35E-15 7.14E-15 9.66E-15 1.57E-14
|
|
1.50E-14 1.03E-14 1.78E-14 2.04E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
Non-SCF case, kpt 66 ( 0.47500 0.47500 1.45000), residuals and eigenvalues=
|
|
1.75E-03 1.40E-03 1.71E-03 2.38E-04 8.31E-04 1.20E-04 1.18E-03 9.55E-04
|
|
1.08E-03 1.27E-03 4.53E-04 1.34E-03
|
|
-1.9494E-01 -9.7295E-02 2.9051E-01 2.9141E-01 7.0627E-01 7.1176E-01
|
|
7.4403E-01 9.6738E-01 1.1944E+00 1.2954E+00 1.3428E+00 1.3558E+00
|
|
prteigrs : nnsclo,ikpt= 1 66 max resid (excl. the buffer)= 1.75414E-03
|
|
Non-SCF case, kpt 67 ( 0.45000 0.45000 1.40000), residuals and eigenvalues=
|
|
6.79E-03 5.58E-03 1.45E-03 2.47E-03 5.66E-04 4.34E-04 2.86E-03 2.19E-03
|
|
4.59E-03 4.03E-03 2.01E-03 2.54E-03
|
|
-2.1719E-01 -6.6201E-02 2.8619E-01 2.8958E-01 6.9937E-01 7.2118E-01
|
|
7.4860E-01 9.6540E-01 1.1818E+00 1.2903E+00 1.3271E+00 1.3552E+00
|
|
prteigrs : nnsclo,ikpt= 1 67 max resid (excl. the buffer)= 6.78613E-03
|
|
Non-SCF case, kpt 68 ( 0.42500 0.42500 1.35000), residuals and eigenvalues=
|
|
1.52E-02 1.25E-02 5.15E-03 3.33E-03 2.10E-03 1.54E-04 6.39E-03 5.47E-03
|
|
1.07E-02 8.81E-03 2.87E-03 7.20E-03
|
|
-2.3996E-01 -2.8831E-02 2.7998E-01 2.8672E-01 6.8805E-01 7.3561E-01
|
|
7.5687E-01 9.5493E-01 1.1693E+00 1.2621E+00 1.3391E+00 1.3560E+00
|
|
prteigrs : nnsclo,ikpt= 1 68 max resid (excl. the buffer)= 1.52254E-02
|
|
Non-SCF case, kpt 69 ( 0.40000 0.40000 1.30000), residuals and eigenvalues=
|
|
2.67E-02 2.23E-02 6.18E-03 9.52E-03 4.37E-03 1.56E-03 1.08E-02 1.29E-02
|
|
2.17E-02 1.45E-02 7.12E-03 1.64E-02
|
|
-2.6072E-01 1.1907E-02 2.7288E-01 2.8317E-01 6.7315E-01 7.5349E-01
|
|
7.6834E-01 9.3084E-01 1.1647E+00 1.2344E+00 1.3600E+00 1.3617E+00
|
|
prteigrs : nnsclo,ikpt= 1 69 max resid (excl. the buffer)= 2.67340E-02
|
|
Non-SCF case, kpt 70 ( 0.37500 0.37500 1.25000), residuals and eigenvalues=
|
|
4.17E-02 3.47E-02 1.21E-02 1.10E-02 6.19E-03 9.18E-04 1.61E-02 2.24E-02
|
|
3.34E-02 2.07E-02 7.94E-03 2.55E-02
|
|
-2.7856E-01 5.4690E-02 2.6599E-01 2.7896E-01 6.5509E-01 7.7265E-01
|
|
7.8198E-01 8.9483E-01 1.1698E+00 1.2121E+00 1.3692E+00 1.3902E+00
|
|
prteigrs : nnsclo,ikpt= 1 70 max resid (excl. the buffer)= 4.16798E-02
|
|
Non-SCF case, kpt 71 ( 0.35000 0.35000 1.20000), residuals and eigenvalues=
|
|
6.02E-02 4.96E-02 2.04E-02 1.35E-02 9.20E-03 1.29E-03 2.26E-02 3.28E-02
|
|
4.34E-02 2.72E-02 8.86E-03 3.39E-02
|
|
-2.9307E-01 9.8321E-02 2.6002E-01 2.7432E-01 6.3394E-01 7.9132E-01
|
|
7.9647E-01 8.5579E-01 1.1797E+00 1.1950E+00 1.3851E+00 1.4254E+00
|
|
prteigrs : nnsclo,ikpt= 1 71 max resid (excl. the buffer)= 6.01760E-02
|
|
Non-SCF case, kpt 72 ( 0.32500 0.32500 1.15000), residuals and eigenvalues=
|
|
8.13E-02 6.76E-02 2.34E-02 2.24E-02 1.24E-02 2.52E-03 3.03E-02 5.44E-02
|
|
6.25E-02 3.46E-02 1.50E-02 5.37E-02
|
|
-3.0432E-01 1.4103E-01 2.5562E-01 2.6945E-01 6.1034E-01 8.0805E-01
|
|
8.0859E-01 8.2295E-01 1.1789E+00 1.1937E+00 1.4092E+00 1.4676E+00
|
|
prteigrs : nnsclo,ikpt= 1 72 max resid (excl. the buffer)= 8.13238E-02
|
|
Non-SCF case, kpt 73 ( 0.30000 0.30000 1.10000), residuals and eigenvalues=
|
|
1.40E-03 4.28E-02 9.33E-02 1.51E-01 1.32E-01 7.17E-02 4.90E-02 8.07E-02
|
|
5.58E-02 1.36E-01 2.13E-01 1.07E-01
|
|
-3.1394E-01 1.8261E-01 2.4788E-01 2.6505E-01 5.8902E-01 7.9497E-01
|
|
8.2198E-01 8.2338E-01 1.1736E+00 1.2036E+00 1.4598E+00 1.7011E+00
|
|
prteigrs : nnsclo,ikpt= 1 73 max resid (excl. the buffer)= 1.50507E-01
|
|
Non-SCF case, kpt 74 ( 0.27500 0.27500 1.05000), residuals and eigenvalues=
|
|
1.17E-03 3.86E-02 9.44E-02 1.31E-01 1.16E-01 7.53E-02 4.54E-02 7.42E-02
|
|
5.47E-02 1.22E-01 1.96E-01 9.91E-02
|
|
-3.1902E-01 2.1428E-01 2.4464E-01 2.5465E-01 5.6929E-01 7.7794E-01
|
|
8.2924E-01 8.3003E-01 1.1630E+00 1.2077E+00 1.5008E+00 1.6484E+00
|
|
prteigrs : nnsclo,ikpt= 1 74 max resid (excl. the buffer)= 1.31145E-01
|
|
Non-SCF case, kpt 75 ( 0.25000 0.25000 1.00000), residuals and eigenvalues=
|
|
1.10E-03 3.72E-02 1.02E-01 1.17E-01 1.03E-01 8.35E-02 4.42E-02 7.20E-02
|
|
5.45E-02 1.20E-01 1.85E-01 9.64E-02
|
|
-3.2072E-01 2.3581E-01 2.4066E-01 2.4435E-01 5.6155E-01 7.7267E-01
|
|
8.3177E-01 8.3260E-01 1.1610E+00 1.2093E+00 1.5286E+00 1.6108E+00
|
|
prteigrs : nnsclo,ikpt= 1 75 max resid (excl. the buffer)= 1.20003E-01
|
|
Non-SCF case, kpt 76 ( 0.22500 0.22500 0.95000), residuals and eigenvalues=
|
|
1.17E-03 3.86E-02 1.15E-01 1.08E-01 9.28E-02 9.62E-02 4.55E-02 7.42E-02
|
|
5.50E-02 1.29E-01 1.83E-01 9.88E-02
|
|
-3.1902E-01 2.1461E-01 2.4486E-01 2.5410E-01 5.6911E-01 7.7783E-01
|
|
8.2924E-01 8.3012E-01 1.1644E+00 1.2077E+00 1.5010E+00 1.6447E+00
|
|
prteigrs : nnsclo,ikpt= 1 76 max resid (excl. the buffer)= 1.29367E-01
|
|
Non-SCF case, kpt 77 ( 0.20000 0.20000 0.90000), residuals and eigenvalues=
|
|
1.40E-03 4.28E-02 1.35E-01 1.05E-01 8.66E-02 1.13E-01 4.91E-02 8.07E-02
|
|
5.64E-02 1.50E-01 1.89E-01 1.05E-01
|
|
-3.1393E-01 1.8343E-01 2.4831E-01 2.6438E-01 5.8876E-01 7.9578E-01
|
|
8.2224E-01 8.2386E-01 1.1778E+00 1.2041E+00 1.4584E+00 1.6866E+00
|
|
prteigrs : nnsclo,ikpt= 1 77 max resid (excl. the buffer)= 1.49613E-01
|
|
Non-SCF case, kpt 78 ( 0.17500 0.17500 0.85000), residuals and eigenvalues=
|
|
1.86E-03 4.98E-02 1.60E-01 1.07E-01 8.45E-02 1.32E-01 5.51E-02 9.15E-02
|
|
5.90E-02 1.78E-01 1.84E-01 8.62E-02
|
|
-3.0547E-01 1.4806E-01 2.5588E-01 2.7259E-01 6.1310E-01 8.1033E-01
|
|
8.1784E-01 8.2935E-01 1.1889E+00 1.2172E+00 1.4243E+00 1.6233E+00
|
|
prteigrs : nnsclo,ikpt= 1 78 max resid (excl. the buffer)= 1.78198E-01
|
|
Non-SCF case, kpt 79 ( 0.15000 0.15000 0.80000), residuals and eigenvalues=
|
|
1.77E-03 5.95E-02 1.91E-01 1.15E-01 8.67E-02 1.54E-01 6.31E-02 1.06E-01
|
|
6.31E-02 2.04E-01 1.46E-01 8.21E-02
|
|
-2.9366E-01 1.1358E-01 2.7038E-01 2.7746E-01 6.3719E-01 7.9609E-01
|
|
8.1516E-01 8.5924E-01 1.1814E+00 1.2291E+00 1.4012E+00 1.4944E+00
|
|
prteigrs : nnsclo,ikpt= 1 79 max resid (excl. the buffer)= 2.04423E-01
|
|
Non-SCF case, kpt 80 ( 0.12500 0.12500 0.75000), residuals and eigenvalues=
|
|
8.15E-02 1.47E-01 7.70E-02 1.45E-02 3.12E-02 2.23E-02 1.08E-01 8.18E-02
|
|
1.08E-01 4.43E-02 6.13E-02 2.63E-02
|
|
-2.7708E-01 5.5636E-02 2.6391E-01 2.8396E-01 6.5767E-01 7.8566E-01
|
|
8.0210E-01 8.9618E-01 1.1738E+00 1.2143E+00 1.3852E+00 1.3943E+00
|
|
prteigrs : nnsclo,ikpt= 1 80 max resid (excl. the buffer)= 1.47130E-01
|
|
Non-SCF case, kpt 81 ( 0.10000 0.10000 0.70000), residuals and eigenvalues=
|
|
4.72E-02 1.46E-01 1.11E-01 1.71E-02 3.22E-02 2.54E-02 1.14E-01 8.25E-02
|
|
1.18E-01 6.82E-02 4.28E-02 2.39E-02
|
|
-2.5914E-01 1.2821E-02 2.7209E-01 2.8911E-01 6.7642E-01 7.7221E-01
|
|
7.8052E-01 9.3303E-01 1.1690E+00 1.2353E+00 1.3645E+00 1.3775E+00
|
|
prteigrs : nnsclo,ikpt= 1 81 max resid (excl. the buffer)= 1.46204E-01
|
|
Non-SCF case, kpt 82 ( 0.07500 0.07500 0.65000), residuals and eigenvalues=
|
|
2.73E-02 1.45E-01 1.31E-01 2.02E-02 3.29E-02 1.21E-01 4.22E-02 8.38E-02
|
|
1.14E-01 7.56E-02 4.22E-02 2.49E-02
|
|
-2.3814E-01 -2.7973E-02 2.7995E-01 2.9366E-01 6.9265E-01 7.5953E-01
|
|
7.6097E-01 9.5926E-01 1.1732E+00 1.2624E+00 1.3417E+00 1.3739E+00
|
|
prteigrs : nnsclo,ikpt= 1 82 max resid (excl. the buffer)= 1.45019E-01
|
|
Non-SCF case, kpt 83 ( 0.05000 0.05000 0.60000), residuals and eigenvalues=
|
|
1.74E-02 1.44E-01 1.40E-01 2.41E-02 3.33E-02 1.27E-01 9.84E-02 8.59E-02
|
|
5.56E-02 8.27E-02 4.21E-02 2.86E-02
|
|
-2.1480E-01 -6.5367E-02 2.8655E-01 2.9579E-01 7.0518E-01 7.4119E-01
|
|
7.5121E-01 9.7316E-01 1.1835E+00 1.2908E+00 1.3308E+00 1.3721E+00
|
|
prteigrs : nnsclo,ikpt= 1 83 max resid (excl. the buffer)= 1.43561E-01
|
|
Non-SCF case, kpt 84 ( 0.02500 0.02500 0.55000), residuals and eigenvalues=
|
|
1.19E-02 1.42E-01 1.44E-01 2.88E-02 3.32E-02 1.33E-01 1.19E-01 8.97E-02
|
|
4.23E-02 8.85E-02 4.20E-02 3.42E-02
|
|
-1.9247E-01 -9.6395E-02 2.9098E-01 2.9793E-01 7.1334E-01 7.2764E-01
|
|
7.4694E-01 9.7539E-01 1.1965E+00 1.2965E+00 1.3466E+00 1.3702E+00
|
|
prteigrs : nnsclo,ikpt= 1 84 max resid (excl. the buffer)= 1.44372E-01
|
|
Non-SCF case, kpt 85 ( 0.00000 0.00000 0.50000), residuals and eigenvalues=
|
|
8.20E-03 1.39E-01 1.48E-01 3.44E-02 3.27E-02 1.37E-01 1.25E-01 9.50E-02
|
|
4.20E-02 9.21E-02 4.02E-02 3.91E-02
|
|
-1.8158E-01 -1.1029E-01 2.9251E-01 2.9939E-01 7.1659E-01 7.2057E-01
|
|
7.4627E-01 9.7413E-01 1.2029E+00 1.2932E+00 1.3609E+00 1.3673E+00
|
|
prteigrs : nnsclo,ikpt= 1 85 max resid (excl. the buffer)= 1.47640E-01
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 4.748E-01 exceeds tolwfr= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 55, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 4.748E-01, diffor: 0.000E+00, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 66.423E-03; max= 47.477E-02
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
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prteigrs : about to open file teph_tdep_legacy_4o_DS55_EIG
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Eigenvalues (hartree) for nkpt= 85 k points:
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kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.5000 (reduced coord)
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-0.07493 -0.06012 0.16812 0.16945 0.58091 0.61433 1.03367 1.03559
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1.27434 1.29907 1.60016 1.79813
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kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.4583 0.0000 0.5000 (reduced coord)
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-0.10003 -0.03882 0.15646 0.16934 0.59118 0.60673 1.02786 1.02924
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1.26901 1.28500 1.59370 1.75109
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kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.4167 0.0000 0.5000 (reduced coord)
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-0.12199 -0.01542 0.13738 0.17326 0.59897 0.62135 1.01168 1.01766
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1.24270 1.28262 1.57031 1.71877
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kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.3750 0.0000 0.5000 (reduced coord)
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-0.14075 0.00760 0.11655 0.18015 0.60263 0.65796 0.98701 0.99887
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1.21232 1.28166 1.53073 1.69470
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kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.3333 0.0000 0.5000 (reduced coord)
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-0.15631 0.02210 0.10449 0.18970 0.60991 0.70570 0.95527 0.97271
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1.18495 1.28101 1.48927 1.65947
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kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.2917 0.0000 0.5000 (reduced coord)
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-0.16865 0.01523 0.11562 0.20171 0.62051 0.76068 0.91871 0.94021
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1.16297 1.28106 1.45368 1.60816
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kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.2500 0.0000 0.5000 (reduced coord)
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-0.17779 -0.00623 0.14380 0.21588 0.63369 0.81901 0.87971 0.90351
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1.14672 1.28203 1.42538 1.54752
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kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.2083 0.0000 0.5000 (reduced coord)
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-0.18380 -0.03111 0.17766 0.23177 0.64897 0.84039 0.86357 0.87780
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1.13693 1.28394 1.40343 1.48651
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kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.1667 0.0000 0.5000 (reduced coord)
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-0.18684 -0.05520 0.21225 0.24863 0.66568 0.80315 0.82680 0.92636
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1.13642 1.28682 1.38666 1.43209
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kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.1250 0.0000 0.5000 (reduced coord)
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-0.18725 -0.07664 0.24434 0.26540 0.68267 0.76990 0.79298 0.95932
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1.14948 1.29064 1.37392 1.39002
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kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.0833 0.0000 0.5000 (reduced coord)
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-0.18568 -0.09410 0.27061 0.28067 0.69818 0.74289 0.76646 0.97276
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1.17329 1.29421 1.36113 1.36934
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kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.0417 0.0000 0.5000 (reduced coord)
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-0.18330 -0.10596 0.28706 0.29313 0.71023 0.72482 0.75061 0.97451
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1.19444 1.29426 1.35767 1.36436
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kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord)
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-0.18158 -0.11029 0.29251 0.29939 0.71659 0.72057 0.74627 0.97413
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1.20287 1.29323 1.36092 1.36733
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kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0357 0.5357 (reduced coord)
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-0.18659 -0.10208 0.28791 0.29726 0.71573 0.72639 0.74942 0.97616
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1.19548 1.29615 1.34956 1.37431
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kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0714 0.5714 (reduced coord)
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-0.19732 -0.08095 0.27103 0.29462 0.71537 0.73762 0.76006 0.97662
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1.17962 1.30160 1.31664 1.39454
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kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1071 0.6071 (reduced coord)
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-0.20930 -0.05304 0.24464 0.29437 0.71865 0.74899 0.77762 0.97564
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1.15964 1.27273 1.31047 1.42918
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kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1429 0.6429 (reduced coord)
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-0.22027 -0.02141 0.21256 0.28978 0.70304 0.75375 0.80393 0.97722
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1.14265 1.22793 1.31341 1.50728
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kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1786 0.6786 (reduced coord)
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-0.22790 0.01342 0.17506 0.28800 0.69630 0.76420 0.82966 0.96283
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1.12774 1.20121 1.31643 1.57622
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kpt# 19, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2143 0.7143 (reduced coord)
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-0.23295 0.04982 0.13645 0.28629 0.69418 0.77068 0.85425 0.94168
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1.11974 1.18010 1.31841 1.63043
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kpt# 20, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2500 0.7500 (reduced coord)
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-0.23425 0.07562 0.10836 0.28652 0.68982 0.77201 0.86613 0.92671
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1.11956 1.17022 1.32161 1.65105
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kpt# 21, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2857 0.7857 (reduced coord)
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-0.23235 0.04957 0.13517 0.28702 0.69083 0.76883 0.85362 0.93944
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1.12195 1.17960 1.32111 1.62352
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kpt# 22, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3214 0.8214 (reduced coord)
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-0.22689 0.01356 0.17329 0.28852 0.69389 0.76035 0.82994 0.96043
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1.12950 1.20198 1.31949 1.56463
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kpt# 23, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3571 0.8571 (reduced coord)
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-0.21815 -0.02093 0.21072 0.29097 0.69911 0.74867 0.80493 0.97664
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1.14282 1.23257 1.31681 1.50389
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kpt# 24, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3929 0.8929 (reduced coord)
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-0.20651 -0.05243 0.24500 0.29416 0.70631 0.73636 0.78177 0.98591
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1.16129 1.27085 1.31339 1.45309
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kpt# 25, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4286 0.9286 (reduced coord)
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-0.19270 -0.07983 0.27369 0.29784 0.71379 0.72704 0.76255 0.98980
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1.18187 1.30809 1.31534 1.41738
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kpt# 26, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4643 0.9643 (reduced coord)
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-0.17887 -0.10078 0.29331 0.30255 0.71417 0.72934 0.74941 0.99107
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1.19972 1.30645 1.35392 1.39965
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kpt# 27, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5000 1.0000 (reduced coord)
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-0.17516 -0.10351 0.29697 0.33698 0.71901 0.75111 0.75969 0.97588
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1.21579 1.30330 1.39584 1.44072
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kpt# 28, nband= 12, wtk= 1.00000, kpt= 0.0357 0.5000 1.0357 (reduced coord)
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-0.18549 -0.09393 0.29390 0.32787 0.71938 0.75267 0.76176 0.97705
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1.20374 1.30467 1.37710 1.42092
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kpt# 29, nband= 12, wtk= 1.00000, kpt= 0.0714 0.5000 1.0714 (reduced coord)
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-0.19905 -0.07403 0.28258 0.31576 0.71887 0.75746 0.77298 0.97841
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1.18384 1.30561 1.34517 1.42110
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kpt# 30, nband= 12, wtk= 1.00000, kpt= 0.1071 0.5000 1.1071 (reduced coord)
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-0.21197 -0.04797 0.25636 0.31037 0.71693 0.76649 0.79016 0.97743
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1.16190 1.27877 1.33210 1.44309
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kpt# 31, nband= 12, wtk= 1.00000, kpt= 0.1429 0.5000 1.1429 (reduced coord)
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-0.22268 -0.01767 0.22083 0.30949 0.71492 0.77770 0.81094 0.97161
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1.14241 1.23562 1.33704 1.48135
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kpt# 32, nband= 12, wtk= 1.00000, kpt= 0.1786 0.5000 1.1786 (reduced coord)
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|
-0.23058 0.01577 0.18130 0.31119 0.71481 0.78636 0.83345 0.95988
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1.12813 1.19876 1.34529 1.53168
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kpt# 33, nband= 12, wtk= 1.00000, kpt= 0.2143 0.5000 1.2143 (reduced coord)
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-0.23541 0.05157 0.14058 0.31704 0.72055 0.78512 0.85455 0.94385
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1.11979 1.17460 1.35987 1.58767
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kpt# 34, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 1.2500 (reduced coord)
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-0.23501 0.07584 0.11221 0.28403 0.69386 0.77133 0.86786 0.92845
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1.12379 1.16195 1.31405 1.64451
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kpt# 35, nband= 12, wtk= 1.00000, kpt= 0.2750 0.4750 1.2500 (reduced coord)
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-0.25042 0.07505 0.14014 0.29217 0.70347 0.74969 0.84394 0.92478
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1.14036 1.15860 1.30952 1.59739
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kpt# 36, nband= 12, wtk= 1.00000, kpt= 0.3000 0.4500 1.2500 (reduced coord)
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-0.26256 0.06706 0.17825 0.29616 0.71236 0.72592 0.82429 0.91707
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1.15378 1.17190 1.30942 1.54230
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kpt# 37, nband= 12, wtk= 1.00000, kpt= 0.3250 0.4250 1.2500 (reduced coord)
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-0.27137 0.06034 0.21547 0.29533 0.68673 0.73909 0.80866 0.90698
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1.16271 1.19184 1.31810 1.48489
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kpt# 38, nband= 12, wtk= 1.00000, kpt= 0.3500 0.4000 1.2500 (reduced coord)
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-0.27675 0.05612 0.24726 0.28867 0.66376 0.75815 0.79422 0.89829
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1.16808 1.20693 1.34046 1.43005
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kpt# 39, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 1.2500 (reduced coord)
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-0.27856 0.05469 0.26599 0.27896 0.65509 0.77265 0.78198 0.89483
|
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1.16977 1.21214 1.36918 1.39024
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kpt# 40, nband= 12, wtk= 1.00000, kpt= 0.3889 0.3889 1.2222 (reduced coord)
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-0.26768 0.06169 0.24714 0.24883 0.63533 0.80738 0.81568 0.84989
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1.17768 1.21715 1.40893 1.43556
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kpt# 41, nband= 12, wtk= 1.00000, kpt= 0.4028 0.4028 1.1944 (reduced coord)
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-0.25373 0.06939 0.21484 0.22847 0.61642 0.79899 0.84514 0.85534
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1.18710 1.22417 1.44714 1.49078
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kpt# 42, nband= 12, wtk= 1.00000, kpt= 0.4167 0.4167 1.1667 (reduced coord)
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-0.23678 0.07576 0.18080 0.21086 0.59931 0.75119 0.88401 0.89291
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1.19664 1.23231 1.48237 1.55086
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kpt# 43, nband= 12, wtk= 1.00000, kpt= 0.4306 0.4306 1.1389 (reduced coord)
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-0.21697 0.07542 0.15344 0.19381 0.58482 0.70567 0.92750 0.93263
|
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1.20818 1.24163 1.51581 1.60680
|
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kpt# 44, nband= 12, wtk= 1.00000, kpt= 0.4444 0.4444 1.1111 (reduced coord)
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|
-0.19438 0.05842 0.14189 0.18089 0.57295 0.66474 0.95924 0.96421
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1.21693 1.24935 1.54158 1.63667
|
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kpt# 45, nband= 12, wtk= 1.00000, kpt= 0.4583 0.4583 1.0833 (reduced coord)
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|
-0.16896 0.02788 0.14406 0.17059 0.56453 0.62950 0.98637 0.99039
|
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1.22824 1.25602 1.56356 1.63498
|
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kpt# 46, nband= 12, wtk= 1.00000, kpt= 0.4722 0.4722 1.0556 (reduced coord)
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|
-0.14082 -0.00724 0.15011 0.16311 0.56014 0.60106 1.00865 1.01097
|
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1.24029 1.26050 1.58103 1.61805
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kpt# 47, nband= 12, wtk= 1.00000, kpt= 0.4861 0.4861 1.0278 (reduced coord)
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-0.11021 -0.04284 0.15516 0.15858 0.56056 0.58015 1.02296 1.02362
|
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1.25125 1.26174 1.59206 1.60206
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kpt# 48, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 1.0000 (reduced coord)
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-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
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1.25877 1.25877 1.59577 1.59577
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kpt# 49, nband= 12, wtk= 1.00000, kpt= 0.4750 0.5000 1.0250 (reduced coord)
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-0.10669 -0.04610 0.15577 0.15600 0.56289 0.58016 1.02280 1.02392
|
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1.25172 1.26006 1.59393 1.59564
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kpt# 50, nband= 12, wtk= 1.00000, kpt= 0.4500 0.5000 1.0500 (reduced coord)
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-0.13346 -0.01362 0.15185 0.15371 0.56809 0.60223 1.00606 1.01408
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1.24299 1.25325 1.58453 1.59731
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kpt# 51, nband= 12, wtk= 1.00000, kpt= 0.4250 0.5000 1.0750 (reduced coord)
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-0.15741 0.01843 0.14573 0.15243 0.58173 0.63213 0.97914 1.00062
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1.23635 1.23887 1.56404 1.60182
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kpt# 52, nband= 12, wtk= 1.00000, kpt= 0.4000 0.5000 1.1000 (reduced coord)
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-0.17832 0.04657 0.13825 0.15596 0.60260 0.66836 0.94371 0.98455
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1.21925 1.23298 1.53078 1.60835
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kpt# 53, nband= 12, wtk= 1.00000, kpt= 0.3750 0.5000 1.1250 (reduced coord)
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|
-0.19596 0.06583 0.13035 0.16984 0.62938 0.70981 0.90795 0.96620
|
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1.19640 1.23082 1.48665 1.61527
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kpt# 54, nband= 12, wtk= 1.00000, kpt= 0.3500 0.5000 1.1500 (reduced coord)
|
|
-0.20947 0.07548 0.12402 0.19466 0.66088 0.74750 0.85107 0.94530
|
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1.17288 1.22721 1.43279 1.62793
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kpt# 55, nband= 12, wtk= 1.00000, kpt= 0.3250 0.5000 1.1750 (reduced coord)
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-0.22058 0.07728 0.11838 0.22494 0.69383 0.75932 0.83829 0.92331
|
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1.15174 1.21765 1.38123 1.63523
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kpt# 56, nband= 12, wtk= 1.00000, kpt= 0.3000 0.5000 1.2000 (reduced coord)
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|
-0.22854 0.07670 0.11439 0.25414 0.72696 0.73177 0.87214 0.90029
|
|
1.13594 1.19878 1.34142 1.63908
|
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kpt# 57, nband= 12, wtk= 1.00000, kpt= 0.2750 0.5000 1.2250 (reduced coord)
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|
-0.23335 0.07589 0.11228 0.27580 0.70462 0.75679 0.87852 0.90994
|
|
1.12685 1.17429 1.31972 1.64168
|
|
kpt# 58, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 1.2500 (reduced coord)
|
|
-0.23501 0.07584 0.11221 0.28403 0.69386 0.77133 0.86786 0.92845
|
|
1.12379 1.16195 1.31405 1.64451
|
|
kpt# 59, nband= 12, wtk= 1.00000, kpt= 0.2857 0.5000 1.2857 (reduced coord)
|
|
-0.23411 0.04944 0.13585 0.28428 0.69353 0.76692 0.85070 0.94091
|
|
1.12300 1.16917 1.31284 1.58318
|
|
kpt# 60, nband= 12, wtk= 1.00000, kpt= 0.3214 0.5000 1.3214 (reduced coord)
|
|
-0.23041 0.01308 0.17192 0.28525 0.69418 0.75696 0.82546 0.95530
|
|
1.12801 1.19167 1.31104 1.51970
|
|
kpt# 61, nband= 12, wtk= 1.00000, kpt= 0.3571 0.5000 1.3571 (reduced coord)
|
|
-0.22296 -0.02186 0.20808 0.28683 0.69788 0.74342 0.79947 0.96678
|
|
1.14040 1.22545 1.30822 1.46237
|
|
kpt# 62, nband= 12, wtk= 1.00000, kpt= 0.3929 0.5000 1.3929 (reduced coord)
|
|
-0.21298 -0.05396 0.24101 0.28868 0.70203 0.72988 0.77596 0.96972
|
|
1.15807 1.26612 1.30439 1.41602
|
|
kpt# 63, nband= 12, wtk= 1.00000, kpt= 0.4286 0.5000 1.4286 (reduced coord)
|
|
-0.20077 -0.08183 0.26792 0.29040 0.70604 0.71851 0.75745 0.96998
|
|
1.17754 1.29955 1.30786 1.38246
|
|
kpt# 64, nband= 12, wtk= 1.00000, kpt= 0.4643 0.5000 1.4643 (reduced coord)
|
|
-0.18895 -0.10312 0.28578 0.29162 0.70812 0.71107 0.74622 0.96802
|
|
1.19337 1.29472 1.34212 1.36264
|
|
kpt# 65, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 1.5000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
kpt# 66, nband= 12, wtk= 1.00000, kpt= 0.4750 0.4750 1.4500 (reduced coord)
|
|
-0.19494 -0.09729 0.29051 0.29141 0.70627 0.71176 0.74403 0.96738
|
|
1.19439 1.29542 1.34276 1.35578
|
|
kpt# 67, nband= 12, wtk= 1.00000, kpt= 0.4500 0.4500 1.4000 (reduced coord)
|
|
-0.21719 -0.06620 0.28619 0.28958 0.69937 0.72118 0.74860 0.96540
|
|
1.18179 1.29025 1.32705 1.35523
|
|
kpt# 68, nband= 12, wtk= 1.00000, kpt= 0.4250 0.4250 1.3500 (reduced coord)
|
|
-0.23996 -0.02883 0.27998 0.28672 0.68805 0.73561 0.75687 0.95493
|
|
1.16934 1.26206 1.33907 1.35600
|
|
kpt# 69, nband= 12, wtk= 1.00000, kpt= 0.4000 0.4000 1.3000 (reduced coord)
|
|
-0.26072 0.01191 0.27288 0.28317 0.67315 0.75349 0.76834 0.93084
|
|
1.16472 1.23443 1.36003 1.36167
|
|
kpt# 70, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 1.2500 (reduced coord)
|
|
-0.27856 0.05469 0.26599 0.27896 0.65509 0.77265 0.78198 0.89483
|
|
1.16977 1.21214 1.36918 1.39024
|
|
kpt# 71, nband= 12, wtk= 1.00000, kpt= 0.3500 0.3500 1.2000 (reduced coord)
|
|
-0.29307 0.09832 0.26002 0.27432 0.63394 0.79132 0.79647 0.85579
|
|
1.17968 1.19495 1.38514 1.42536
|
|
kpt# 72, nband= 12, wtk= 1.00000, kpt= 0.3250 0.3250 1.1500 (reduced coord)
|
|
-0.30432 0.14103 0.25562 0.26945 0.61034 0.80805 0.80859 0.82295
|
|
1.17889 1.19369 1.40922 1.46759
|
|
kpt# 73, nband= 12, wtk= 1.00000, kpt= 0.3000 0.3000 1.1000 (reduced coord)
|
|
-0.31394 0.18261 0.24788 0.26505 0.58902 0.79497 0.82198 0.82338
|
|
1.17359 1.20356 1.45981 1.70110
|
|
kpt# 74, nband= 12, wtk= 1.00000, kpt= 0.2750 0.2750 1.0500 (reduced coord)
|
|
-0.31902 0.21428 0.24464 0.25465 0.56929 0.77794 0.82924 0.83003
|
|
1.16304 1.20770 1.50082 1.64843
|
|
kpt# 75, nband= 12, wtk= 1.00000, kpt= 0.2500 0.2500 1.0000 (reduced coord)
|
|
-0.32072 0.23581 0.24066 0.24435 0.56155 0.77267 0.83177 0.83260
|
|
1.16099 1.20932 1.52862 1.61083
|
|
kpt# 76, nband= 12, wtk= 1.00000, kpt= 0.2250 0.2250 0.9500 (reduced coord)
|
|
-0.31902 0.21461 0.24486 0.25410 0.56911 0.77783 0.82924 0.83012
|
|
1.16442 1.20766 1.50099 1.64473
|
|
kpt# 77, nband= 12, wtk= 1.00000, kpt= 0.2000 0.2000 0.9000 (reduced coord)
|
|
-0.31393 0.18343 0.24831 0.26438 0.58876 0.79578 0.82224 0.82386
|
|
1.17782 1.20407 1.45842 1.68660
|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.1750 0.1750 0.8500 (reduced coord)
|
|
-0.30547 0.14806 0.25588 0.27259 0.61310 0.81033 0.81784 0.82935
|
|
1.18887 1.21724 1.42429 1.62330
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.1500 0.1500 0.8000 (reduced coord)
|
|
-0.29366 0.11358 0.27038 0.27746 0.63719 0.79609 0.81516 0.85924
|
|
1.18141 1.22908 1.40123 1.49445
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.1250 0.1250 0.7500 (reduced coord)
|
|
-0.27708 0.05564 0.26391 0.28396 0.65767 0.78566 0.80210 0.89618
|
|
1.17379 1.21433 1.38519 1.39433
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.1000 0.1000 0.7000 (reduced coord)
|
|
-0.25914 0.01282 0.27209 0.28911 0.67642 0.77221 0.78052 0.93303
|
|
1.16895 1.23529 1.36454 1.37745
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.0750 0.0750 0.6500 (reduced coord)
|
|
-0.23814 -0.02797 0.27995 0.29366 0.69265 0.75953 0.76097 0.95926
|
|
1.17323 1.26245 1.34172 1.37388
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.0500 0.0500 0.6000 (reduced coord)
|
|
-0.21480 -0.06537 0.28655 0.29579 0.70518 0.74119 0.75121 0.97316
|
|
1.18350 1.29084 1.33077 1.37211
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.0250 0.0250 0.5500 (reduced coord)
|
|
-0.19247 -0.09639 0.29098 0.29793 0.71334 0.72764 0.74694 0.97539
|
|
1.19649 1.29647 1.34657 1.37024
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord)
|
|
-0.18158 -0.11029 0.29251 0.29939 0.71659 0.72057 0.74627 0.97413
|
|
1.20287 1.29323 1.36092 1.36733
|
|
Eigenvalues ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.5000 (reduced coord)
|
|
-2.03908 -1.63582 4.57476 4.61106 15.80735 16.71666 28.12756 28.17991
|
|
34.67652 35.34944 43.54269 48.92963
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.4583 0.0000 0.5000 (reduced coord)
|
|
-2.72193 -1.05621 4.25737 4.60795 16.08696 16.51002 27.96955 28.00704
|
|
34.53164 34.96669 43.36679 47.64954
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.4167 0.0000 0.5000 (reduced coord)
|
|
-3.31939 -0.41947 3.73836 4.71474 16.29894 16.90785 27.52934 27.69186
|
|
33.81558 34.90184 42.73044 46.77007
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.3750 0.0000 0.5000 (reduced coord)
|
|
-3.83005 0.20678 3.17142 4.90212 16.39850 17.90404 26.85794 27.18057
|
|
32.98902 34.87574 41.65327 46.11518
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.3333 0.0000 0.5000 (reduced coord)
|
|
-4.25335 0.60147 2.84321 5.16211 16.59638 19.20320 25.99414 26.46876
|
|
32.24414 34.85815 40.52497 45.15640
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.2917 0.0000 0.5000 (reduced coord)
|
|
-4.58912 0.41441 3.14619 5.48877 16.88498 20.69904 24.99941 25.58432
|
|
31.64598 34.85949 39.55655 43.76018
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.2500 0.0000 0.5000 (reduced coord)
|
|
-4.83788 -0.16957 3.91289 5.87448 17.24366 22.28632 23.93804 24.58586
|
|
31.20396 34.88571 38.78651 42.11011
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.2083 0.0000 0.5000 (reduced coord)
|
|
-5.00144 -0.84645 4.83432 6.30679 17.65934 22.86812 23.49892 23.88624
|
|
30.93743 34.93771 38.18920 40.44997
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.1667 0.0000 0.5000 (reduced coord)
|
|
-5.08418 -1.50198 5.77556 6.76549 18.11408 21.85473 22.49828 25.20750
|
|
30.92352 35.01621 37.73288 38.96912
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.1250 0.0000 0.5000 (reduced coord)
|
|
-5.09530 -2.08552 6.64895 7.22182 18.57644 20.95000 21.57798 26.10447
|
|
31.27894 35.12011 37.38638 37.82433
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.0833 0.0000 0.5000 (reduced coord)
|
|
-5.05272 -2.56065 7.36374 7.63750 18.99846 20.21494 20.85633 26.47011
|
|
31.92695 35.21734 37.03812 37.26170
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.0417 0.0000 0.5000 (reduced coord)
|
|
-4.98795 -2.88326 7.81139 7.97642 19.32639 19.72325 20.42514 26.51785
|
|
32.50249 35.21849 36.94396 37.12610
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord)
|
|
-4.94092 -3.00112 7.95971 8.14687 19.49932 19.60784 20.30715 26.50741
|
|
32.73170 35.19067 37.03248 37.20707
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0357 0.5357 (reduced coord)
|
|
-5.07743 -2.77779 7.83444 8.08890 19.47596 19.76607 20.39271 26.56272
|
|
32.53065 35.27012 36.72344 37.39679
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0714 0.5714 (reduced coord)
|
|
-5.36928 -2.20271 7.37505 8.01694 19.46628 20.07161 20.68228 26.57521
|
|
32.09922 35.41832 35.82770 37.94747
|
|
kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1071 0.6071 (reduced coord)
|
|
-5.69538 -1.44324 6.65688 8.01011 19.55548 20.38113 21.16016 26.54852
|
|
31.55534 34.63281 35.65958 38.88989
|
|
kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1429 0.6429 (reduced coord)
|
|
-5.99381 -0.58263 5.78400 7.88543 19.13063 20.51045 21.87593 26.59163
|
|
31.09306 33.41379 35.73962 41.01512
|
|
kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1786 0.6786 (reduced coord)
|
|
-6.20137 0.36530 4.76353 7.83683 18.94727 20.79494 22.57621 26.19999
|
|
30.68735 32.68663 35.82199 42.89122
|
|
kpt# 19, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2143 0.7143 (reduced coord)
|
|
-6.33878 1.35579 3.71295 7.79043 18.88973 20.97114 23.24545 25.62436
|
|
30.46955 32.11219 35.87582 44.36613
|
|
kpt# 20, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2500 0.7500 (reduced coord)
|
|
-6.37417 2.05781 2.94861 7.79666 18.77085 21.00752 23.56859 25.21715
|
|
30.46488 31.84339 35.96290 44.92741
|
|
kpt# 21, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2857 0.7857 (reduced coord)
|
|
-6.32265 1.34874 3.67826 7.81014 18.79847 20.92091 23.22826 25.56352
|
|
30.52992 32.09850 35.94936 44.17814
|
|
kpt# 22, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3214 0.8214 (reduced coord)
|
|
-6.17390 0.36887 4.71547 7.85094 18.88165 20.69017 22.58380 26.13467
|
|
30.73521 32.70753 35.90527 42.57575
|
|
kpt# 23, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3571 0.8571 (reduced coord)
|
|
-5.93629 -0.56967 5.73392 7.91777 19.02378 20.37247 21.90328 26.57582
|
|
31.09777 33.53993 35.83228 40.92302
|
|
kpt# 24, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3929 0.8929 (reduced coord)
|
|
-5.61939 -1.42658 6.66685 8.00450 19.21970 20.03743 21.27311 26.82794
|
|
31.60025 34.58172 35.73912 39.54070
|
|
kpt# 25, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4286 0.9286 (reduced coord)
|
|
-5.24369 -2.17224 7.44746 8.10468 19.42334 19.78364 20.75017 26.93386
|
|
32.16033 35.59502 35.79230 38.56885
|
|
kpt# 26, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4643 0.9643 (reduced coord)
|
|
-4.86726 -2.74245 7.98132 8.23284 19.43360 19.84636 20.39255 26.96835
|
|
32.64611 35.55022 36.84191 38.08640
|
|
kpt# 27, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5000 1.0000 (reduced coord)
|
|
-4.76637 -2.81663 8.08093 9.16974 19.56538 20.43886 20.67234 26.55496
|
|
33.08332 35.46463 37.98277 39.20405
|
|
kpt# 28, nband= 12, wtk= 1.00000, kpt= 0.0357 0.5000 1.0357 (reduced coord)
|
|
-5.04733 -2.55607 7.99743 8.92174 19.57520 20.48130 20.72853 26.58700
|
|
32.75531 35.50179 37.47268 38.66518
|
|
kpt# 29, nband= 12, wtk= 1.00000, kpt= 0.0714 0.5000 1.0714 (reduced coord)
|
|
-5.41646 -2.01446 7.68933 8.59238 19.56140 20.61153 21.03375 26.62390
|
|
32.21383 35.52757 36.60406 38.67012
|
|
kpt# 30, nband= 12, wtk= 1.00000, kpt= 0.1071 0.5000 1.1071 (reduced coord)
|
|
-5.76796 -1.30545 6.97600 8.44552 19.50865 20.85734 21.50146 26.59716
|
|
31.61679 34.79711 36.24830 39.26840
|
|
kpt# 31, nband= 12, wtk= 1.00000, kpt= 0.1429 0.5000 1.1429 (reduced coord)
|
|
-6.05954 -0.48080 6.00898 8.42178 19.45392 21.16238 22.06674 26.43883
|
|
31.08667 33.62281 36.38279 40.30946
|
|
kpt# 32, nband= 12, wtk= 1.00000, kpt= 0.1786 0.5000 1.1786 (reduced coord)
|
|
-6.27445 0.42915 4.93335 8.46778 19.45102 21.39806 22.67920 26.11963
|
|
30.69792 32.61986 36.60707 41.67922
|
|
kpt# 33, nband= 12, wtk= 1.00000, kpt= 0.2143 0.5000 1.2143 (reduced coord)
|
|
-6.40592 1.40323 3.82550 8.62706 19.60723 21.36433 23.25348 25.68339
|
|
30.47101 31.96241 37.00400 43.20268
|
|
kpt# 34, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 1.2500 (reduced coord)
|
|
-6.39484 2.06371 3.05330 7.72894 18.88088 20.98885 23.61572 25.26431
|
|
30.57994 31.61832 35.75715 44.74928
|
|
kpt# 35, nband= 12, wtk= 1.00000, kpt= 0.2750 0.4750 1.2500 (reduced coord)
|
|
-6.81416 2.04227 3.81347 7.95030 19.14230 20.40011 22.96467 25.16465
|
|
31.03090 31.52712 35.63389 43.46731
|
|
kpt# 36, nband= 12, wtk= 1.00000, kpt= 0.3000 0.4500 1.2500 (reduced coord)
|
|
-7.14470 1.82474 4.85049 8.05903 19.38435 19.75327 22.43002 24.95479
|
|
31.39588 31.88912 35.63121 41.96815
|
|
kpt# 37, nband= 12, wtk= 1.00000, kpt= 0.3250 0.4250 1.2500 (reduced coord)
|
|
-7.38448 1.64188 5.86315 8.03634 18.68685 20.11157 22.00488 24.68020
|
|
31.63906 32.43173 35.86724 40.40585
|
|
kpt# 38, nband= 12, wtk= 1.00000, kpt= 0.3500 0.4000 1.2500 (reduced coord)
|
|
-7.53088 1.52704 6.72821 7.85511 18.06191 20.63031 21.61190 24.44369
|
|
31.78503 32.84212 36.47577 38.91369
|
|
kpt# 39, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 1.2500 (reduced coord)
|
|
-7.58010 1.48818 7.23807 7.59091 17.82598 21.02495 21.27872 24.34947
|
|
31.83120 32.98401 37.25716 37.83030
|
|
kpt# 40, nband= 12, wtk= 1.00000, kpt= 0.3889 0.3889 1.2222 (reduced coord)
|
|
-7.28398 1.67863 6.72500 6.77105 17.28824 21.97000 22.19572 23.12658
|
|
32.04627 33.12024 38.33891 39.06353
|
|
kpt# 41, nband= 12, wtk= 1.00000, kpt= 0.4028 0.4028 1.1944 (reduced coord)
|
|
-6.90443 1.88825 5.84608 6.21692 16.77362 21.74152 22.99742 23.27507
|
|
32.30262 33.31145 39.37865 40.56624
|
|
kpt# 42, nband= 12, wtk= 1.00000, kpt= 0.4167 0.4167 1.1667 (reduced coord)
|
|
-6.44317 2.06154 4.91989 5.73791 16.30800 20.44080 24.05508 24.29726
|
|
32.56233 33.53275 40.33746 42.20104
|
|
kpt# 43, nband= 12, wtk= 1.00000, kpt= 0.4306 0.4306 1.1389 (reduced coord)
|
|
-5.90416 2.05216 4.17521 5.27383 15.91377 19.20227 25.23843 25.37802
|
|
32.87623 33.78652 41.24742 43.72336
|
|
kpt# 44, nband= 12, wtk= 1.00000, kpt= 0.4444 0.4444 1.1111 (reduced coord)
|
|
-5.28942 1.58974 3.86110 4.92218 15.59087 18.08837 26.10234 26.23736
|
|
33.11441 33.99641 41.94852 44.53595
|
|
kpt# 45, nband= 12, wtk= 1.00000, kpt= 0.4583 0.4583 1.0833 (reduced coord)
|
|
-4.59774 0.75873 3.92010 4.64189 15.36153 17.12959 26.84061 26.94987
|
|
33.42223 34.17803 42.54676 44.48994
|
|
kpt# 46, nband= 12, wtk= 1.00000, kpt= 0.4722 0.4722 1.0556 (reduced coord)
|
|
-3.83194 -0.19706 4.08473 4.43846 15.24218 16.35565 27.44674 27.50992
|
|
33.74994 34.29989 43.02191 44.02929
|
|
kpt# 47, nband= 12, wtk= 1.00000, kpt= 0.4861 0.4861 1.0278 (reduced coord)
|
|
-2.99894 -1.16582 4.22209 4.31516 15.25369 15.78672 27.83611 27.85416
|
|
34.04814 34.33375 43.32216 43.59424
|
|
kpt# 48, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 1.0000 (reduced coord)
|
|
-2.10641 -2.10641 4.27386 4.27386 15.42526 15.42526 27.96965 27.96965
|
|
34.25295 34.25295 43.42299 43.42299
|
|
kpt# 49, nband= 12, wtk= 1.00000, kpt= 0.4750 0.5000 1.0250 (reduced coord)
|
|
-2.90307 -1.25441 4.23873 4.24489 15.31706 15.78692 27.83180 27.86236
|
|
34.06107 34.28793 43.37307 43.41963
|
|
kpt# 50, nband= 12, wtk= 1.00000, kpt= 0.4500 0.5000 1.0500 (reduced coord)
|
|
-3.63176 -0.37063 4.13210 4.18267 15.45859 16.38738 27.37639 27.59439
|
|
33.82337 34.10270 43.11735 43.46497
|
|
kpt# 51, nband= 12, wtk= 1.00000, kpt= 0.4250 0.5000 1.0750 (reduced coord)
|
|
-4.28340 0.50143 3.96539 4.14795 15.82973 17.20123 26.64377 27.22825
|
|
33.64267 33.71150 42.55959 43.58783
|
|
kpt# 52, nband= 12, wtk= 1.00000, kpt= 0.4000 0.5000 1.1000 (reduced coord)
|
|
-4.85229 1.26730 3.76192 4.24381 16.39770 18.18705 25.67956 26.79105
|
|
33.17759 33.55109 41.65461 43.76547
|
|
kpt# 53, nband= 12, wtk= 1.00000, kpt= 0.3750 0.5000 1.1250 (reduced coord)
|
|
-5.33247 1.79125 3.54693 4.62156 17.12643 19.31483 24.70652 26.29168
|
|
32.55562 33.49242 40.45371 43.95370
|
|
kpt# 54, nband= 12, wtk= 1.00000, kpt= 0.3500 0.5000 1.1500 (reduced coord)
|
|
-5.70005 2.05384 3.37468 5.29691 17.98341 20.34064 23.15882 25.72296
|
|
31.91571 33.39416 38.98813 44.29822
|
|
kpt# 55, nband= 12, wtk= 1.00000, kpt= 0.3250 0.5000 1.1750 (reduced coord)
|
|
-6.00218 2.10296 3.22141 6.12080 18.88013 20.66209 22.81090 25.12445
|
|
31.34043 33.13404 37.58529 44.49693
|
|
kpt# 56, nband= 12, wtk= 1.00000, kpt= 0.3000 0.5000 1.2000 (reduced coord)
|
|
-6.21882 2.08725 3.11273 6.91559 19.78171 19.91236 23.73211 24.49805
|
|
30.91045 32.62036 36.50192 44.60167
|
|
kpt# 57, nband= 12, wtk= 1.00000, kpt= 0.2750 0.5000 1.2250 (reduced coord)
|
|
-6.34984 2.06504 3.05521 7.50489 19.17370 20.59335 23.90581 24.76083
|
|
30.66302 31.95404 35.91142 44.67246
|
|
kpt# 58, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 1.2500 (reduced coord)
|
|
-6.39484 2.06371 3.05330 7.72894 18.88088 20.98885 23.61572 25.26431
|
|
30.57994 31.61832 35.75715 44.74928
|
|
kpt# 59, nband= 12, wtk= 1.00000, kpt= 0.2857 0.5000 1.2857 (reduced coord)
|
|
-6.37057 1.34530 3.69665 7.73557 18.87184 20.86905 23.14859 25.60344
|
|
30.55836 31.81477 35.72430 43.08049
|
|
kpt# 60, nband= 12, wtk= 1.00000, kpt= 0.3214 0.5000 1.3214 (reduced coord)
|
|
-6.26976 0.35596 4.67820 7.76203 18.88951 20.59800 22.46200 25.99490
|
|
30.69482 32.42704 35.67530 41.35304
|
|
kpt# 61, nband= 12, wtk= 1.00000, kpt= 0.3571 0.5000 1.3571 (reduced coord)
|
|
-6.06718 -0.59494 5.66228 7.80500 18.99019 20.22939 21.75478 26.30749
|
|
31.03190 33.34620 35.59839 39.79306
|
|
kpt# 62, nband= 12, wtk= 1.00000, kpt= 0.3929 0.5000 1.3929 (reduced coord)
|
|
-5.79561 -1.46821 6.55835 7.85527 19.10309 19.86117 21.11501 26.38729
|
|
31.51260 34.45295 35.49421 38.53189
|
|
kpt# 63, nband= 12, wtk= 1.00000, kpt= 0.4286 0.5000 1.4286 (reduced coord)
|
|
-5.46336 -2.22679 7.29048 7.90212 19.21222 19.55171 20.61135 26.39451
|
|
32.04257 35.36250 35.58873 37.61859
|
|
kpt# 64, nband= 12, wtk= 1.00000, kpt= 0.4643 0.5000 1.4643 (reduced coord)
|
|
-5.14151 -2.80616 7.77644 7.93529 19.26887 19.34921 20.30558 26.34127
|
|
32.47314 35.23122 36.52105 37.07926
|
|
kpt# 65, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 1.5000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
kpt# 66, nband= 12, wtk= 1.00000, kpt= 0.4750 0.4750 1.4500 (reduced coord)
|
|
-5.30470 -2.64753 7.90505 7.92968 19.21847 19.36798 20.24614 26.32387
|
|
32.50101 35.25030 36.53825 36.89261
|
|
kpt# 67, nband= 12, wtk= 1.00000, kpt= 0.4500 0.4500 1.4000 (reduced coord)
|
|
-5.90997 -1.80141 7.78770 7.87995 19.03092 19.62437 20.37039 26.26980
|
|
32.15820 35.10959 36.11089 36.87758
|
|
kpt# 68, nband= 12, wtk= 1.00000, kpt= 0.4250 0.4250 1.3500 (reduced coord)
|
|
-6.52970 -0.78453 7.61874 7.80193 18.72267 20.01683 20.59537 25.98488
|
|
31.81923 34.34234 36.43782 36.89874
|
|
kpt# 69, nband= 12, wtk= 1.00000, kpt= 0.4000 0.4000 1.3000 (reduced coord)
|
|
-7.09443 0.32401 7.42532 7.70552 18.31724 20.50347 20.90750 25.32945
|
|
31.69369 33.59054 37.00824 37.05304
|
|
kpt# 70, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 1.2500 (reduced coord)
|
|
-7.58010 1.48818 7.23807 7.59091 17.82598 21.02495 21.27872 24.34947
|
|
31.83120 32.98401 37.25716 37.83030
|
|
kpt# 71, nband= 12, wtk= 1.00000, kpt= 0.3500 0.3500 1.2000 (reduced coord)
|
|
-7.97483 2.67544 7.07542 7.46469 17.25047 21.53285 21.67303 23.28732
|
|
32.10084 32.51626 37.69169 38.78591
|
|
kpt# 72, nband= 12, wtk= 1.00000, kpt= 0.3250 0.3250 1.1500 (reduced coord)
|
|
-8.28088 3.83767 6.95583 7.33224 16.60829 21.98829 22.00283 22.39347
|
|
32.07936 32.48186 38.34693 39.93518
|
|
kpt# 73, nband= 12, wtk= 1.00000, kpt= 0.3000 0.3000 1.1000 (reduced coord)
|
|
-8.54264 4.96900 6.74519 7.21245 16.02796 21.63228 22.36729 22.40537
|
|
31.93490 32.75053 39.72336 46.28917
|
|
kpt# 74, nband= 12, wtk= 1.00000, kpt= 0.2750 0.2750 1.0500 (reduced coord)
|
|
-8.68108 5.83099 6.65701 6.92946 15.49116 21.16881 22.56474 22.58630
|
|
31.64795 32.86318 40.83941 44.85611
|
|
kpt# 75, nband= 12, wtk= 1.00000, kpt= 0.2500 0.2500 1.0000 (reduced coord)
|
|
-8.72724 6.41681 6.54866 6.64910 15.28068 21.02540 22.63371 22.65610
|
|
31.59218 32.90734 41.59587 43.83285
|
|
kpt# 76, nband= 12, wtk= 1.00000, kpt= 0.2250 0.2250 0.9500 (reduced coord)
|
|
-8.68105 5.83983 6.66290 6.91432 15.48636 21.16571 22.56471 22.58869
|
|
31.68542 32.86203 40.84414 44.75542
|
|
kpt# 77, nband= 12, wtk= 1.00000, kpt= 0.2000 0.2000 0.9000 (reduced coord)
|
|
-8.54260 4.99132 6.75684 7.19416 16.02089 21.65434 22.37434 22.41848
|
|
32.04998 32.76447 39.68575 45.89476
|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.1750 0.1750 0.8500 (reduced coord)
|
|
-8.31240 4.02878 6.96289 7.41744 16.68318 22.05022 22.25466 22.56771
|
|
32.35092 33.12288 38.75702 44.17217
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.1500 0.1500 0.8000 (reduced coord)
|
|
-7.99100 3.09060 7.35732 7.55008 17.33894 21.66260 22.18153 23.38103
|
|
32.14788 33.44487 38.12928 40.66604
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.1250 0.1250 0.7500 (reduced coord)
|
|
-7.53961 1.51392 7.18147 7.72682 17.89607 21.37887 21.82631 24.38619
|
|
31.94055 33.04351 37.69307 37.94170
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.1000 0.1000 0.7000 (reduced coord)
|
|
-7.05142 0.34887 7.40390 7.86713 18.40638 21.01295 21.23891 25.38898
|
|
31.80881 33.61387 37.13096 37.48242
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.0750 0.0750 0.6500 (reduced coord)
|
|
-6.48009 -0.76118 7.61773 7.99083 18.84785 20.66783 20.70692 26.10283
|
|
31.92527 34.35296 36.51005 37.38512
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.0500 0.0500 0.6000 (reduced coord)
|
|
-5.84498 -1.77873 7.79752 8.04883 19.18880 20.16881 20.44140 26.48099
|
|
32.20463 35.12565 36.21213 37.33700
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.0250 0.0250 0.5500 (reduced coord)
|
|
-5.23726 -2.62303 7.91792 8.10714 19.41088 19.80000 20.32534 26.54172
|
|
32.55802 35.27882 36.64201 37.28603
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord)
|
|
-4.94092 -3.00112 7.95971 8.14687 19.49932 19.60784 20.30715 26.50741
|
|
32.73170 35.19067 37.03248 37.20707
|
|
|
|
================================================================================
|
|
== DATASET 56 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 56, }
|
|
dimensions: {natom: 2, nkpt: 85, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 824, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 52.
|
|
|
|
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 55.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 51.
|
|
|
|
mkfilename : get1den/=0, take file _DEN from output of DATASET 54.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.5000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 1.93514
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
|
|
- 6.00000 4.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 4.35103316
|
|
--- l ekb(1:nproj) -->
|
|
0 6.431505 0.400560
|
|
1 -4.185684 -0.892924
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 2 ipert= 1
|
|
3) idir= 3 ipert= 1
|
|
4) idir= 1 ipert= 2
|
|
5) idir= 2 ipert= 2
|
|
6) idir= 3 ipert= 2
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.072E-10; max= 99.885E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.99506400E+04 eigvalue= -8.44293703E+02 local= -1.00608095E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.50413844E+02 Hartree= 3.14186549E+01 xc= -9.88435497E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.13951472E+03 enl0= 8.70465712E+03 enl1= -5.10350029E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.12741738E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730977E+01 fr.nonlo= 2.61571495E+04 Ewald= 2.28311402E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717694E+00 frxc 2 = 8.46330750E+00
|
|
Resulting in :
|
|
2DEtotal= 0.4957436092E+04 Ha. Also 2DEtotal= 0.134898696462E+06 eV
|
|
(2DErelax= -2.1274173781E+04 Ha. 2DEnonrelax= 2.6231609873E+04 Ha)
|
|
( non-var. 2DEtotal : 6.3890150563E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 37.888E-10; max= 99.884E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.03870406E+04 eigvalue= -8.92634883E+02 local= -1.03442822E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.50413353E+02 Hartree= 3.14183333E+01 xc= -9.88425897E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.11193680E+03 enl0= 9.20072169E+03 enl1= -5.22733841E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.19394813E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730947E+01 fr.nonlo= 2.67238446E+04 Ewald= 2.28311402E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717693E+00 frxc 2 = 8.46330738E+00
|
|
Resulting in :
|
|
2DEtotal= 0.4858823611E+04 Ha. Also 2DEtotal= 0.132215314377E+06 eV
|
|
(2DErelax= -2.1939481309E+04 Ha. 2DEnonrelax= 2.6798304920E+04 Ha)
|
|
( non-var. 2DEtotal : 5.8640621505E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.963E-10; max= 99.769E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.01389063E+04 eigvalue= -9.18028285E+02 local= -1.02694624E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.20308135E+02 Hartree= 6.37523015E+01 xc= -1.03577534E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.08729703E+03 enl0= 8.89781980E+03 enl1= -5.06591067E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.08894877E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730946E+01 fr.nonlo= 2.61945348E+04 Ewald= 5.74932263E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717692E+00 frxc 2 = 8.46330734E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5414169484E+04 Ha. Also 2DEtotal= 0.147327044114E+06 eV
|
|
(2DErelax= -2.0889487742E+04 Ha. 2DEnonrelax= 2.6303657226E+04 Ha)
|
|
( non-var. 2DEtotal : 8.6394981875E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.976E-10; max= 99.885E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.99599594E+04 eigvalue= -8.45640307E+02 local= -1.00659860E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.50414369E+02 Hartree= 3.14187825E+01 xc= -9.88441254E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.14133968E+03 enl0= 8.70464130E+03 enl1= -5.10403998E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.12749657E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730985E+01 fr.nonlo= 2.61571261E+04 Ewald= 2.28311402E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717665E+00 frxc 2 = 8.46330874E+00
|
|
Resulting in :
|
|
2DEtotal= 0.4956620721E+04 Ha. Also 2DEtotal= 0.134876509080E+06 eV
|
|
(2DErelax= -2.1274965726E+04 Ha. 2DEnonrelax= 2.6231586447E+04 Ha)
|
|
( non-var. 2DEtotal : 6.3617936853E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.827E-10; max= 99.914E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.03965524E+04 eigvalue= -8.93189693E+02 local= -1.03428039E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.50415087E+02 Hartree= 3.14188932E+01 xc= -9.88447844E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.11868009E+03 enl0= 9.19024084E+03 enl1= -5.22833563E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.19427573E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730990E+01 fr.nonlo= 2.67238890E+04 Ewald= 2.28311402E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717669E+00 frxc 2 = 8.46330892E+00
|
|
Resulting in :
|
|
2DEtotal= 0.4855592106E+04 Ha. Also 2DEtotal= 0.132127380657E+06 eV
|
|
(2DErelax= -2.1942757258E+04 Ha. 2DEnonrelax= 2.6798349363E+04 Ha)
|
|
( non-var. 2DEtotal : 5.8146367632E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 40.046E-10; max= 99.466E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.01453281E+04 eigvalue= -9.18082158E+02 local= -1.02644933E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.20306901E+02 Hartree= 6.37514575E+01 xc= -1.03576743E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.08946684E+03 enl0= 8.88608748E+03 enl1= -5.06627392E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.08913454E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22731006E+01 fr.nonlo= 2.61945542E+04 Ewald= 5.74932263E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717668E+00 frxc 2 = 8.46330891E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5412331327E+04 Ha. Also 2DEtotal= 0.147277025324E+06 eV
|
|
(2DErelax= -2.0891345357E+04 Ha. 2DEnonrelax= 2.6303676684E+04 Ha)
|
|
( non-var. 2DEtotal : 8.6215365351E+02 Ha)
|
|
|
|
Components of the Sternheimer part only of the second-order derivatives of the electronic energy,
|
|
EIGR2D, in Ha unit.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -6.3082456723E+00 0.0000000000E+00
|
|
1 1 2 1 -1.8733255501E+00 3.2847261430E-02
|
|
1 1 3 1 -1.7857101519E+00 1.2723596333E-02
|
|
2 1 1 1 -1.8733255501E+00 -3.2847261430E-02
|
|
2 1 2 1 -3.7351920960E+00 0.0000000000E+00
|
|
2 1 3 1 -1.8705388617E+00 5.6751151554E-03
|
|
3 1 1 1 -1.7857101519E+00 -1.2723596333E-02
|
|
3 1 2 1 -1.8705388617E+00 -5.6751151554E-03
|
|
3 1 3 1 -3.5473026245E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 1.1929011835E-04 0.0000000000E+00
|
|
1 1 2 1 -1.5103207752E-05 2.9995217238E-06
|
|
1 1 3 1 2.1887623436E-04 1.0022375620E-04
|
|
2 1 1 1 -1.5103207752E-05 -2.9995217238E-06
|
|
2 1 2 1 2.7499290905E-06 0.0000000000E+00
|
|
2 1 3 1 -2.4870499907E-05 -7.9237265458E-06
|
|
3 1 1 1 2.1887623436E-04 -1.0022375620E-04
|
|
3 1 2 1 -2.4870499907E-05 7.9237265458E-06
|
|
3 1 3 1 6.2427554942E-04 0.0000000000E+00
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 638.9015056182 0.0000000000
|
|
1 1 2 1 219.9517205550 -378.4455078962
|
|
1 1 3 1 409.6715112645 -535.9757590135
|
|
1 1 1 2 -277.8253495356 189.9110156204
|
|
1 1 2 2 -56.9090257193 164.2141295040
|
|
1 1 3 2 -110.0593146557 51.3795810530
|
|
|
|
2 1 1 1 227.8864057969 216.3266226137
|
|
2 1 2 1 586.4062150364 0.0000000000
|
|
2 1 3 1 116.6696996437 -588.3460423741
|
|
2 1 1 2 -66.6606369535 170.1097612940
|
|
2 1 2 2 -412.3478511205 174.0974260198
|
|
2 1 3 2 -227.9655835534 46.2209047750
|
|
|
|
3 1 1 1 360.9522899577 402.9493868952
|
|
3 1 2 1 -7.4093463992 368.7437006268
|
|
3 1 3 1 863.9498187393 0.0000000000
|
|
3 1 1 2 -163.6347612775 209.4788802816
|
|
3 1 2 2 -93.7304893857 248.3847636787
|
|
3 1 3 2 -203.6796407383 199.3176334757
|
|
|
|
1 2 1 1 -274.2319230683 -188.4637195344
|
|
1 2 2 1 -54.3909747599 -166.2452097080
|
|
1 2 3 1 -106.8751696375 -52.6988545782
|
|
1 2 1 2 636.1793685237 0.0000000000
|
|
1 2 2 2 215.2261335638 377.8503843882
|
|
1 2 3 2 415.2745097091 536.1945565183
|
|
|
|
2 2 1 1 -66.5400518917 -165.8181812561
|
|
2 2 2 1 -414.2118287195 -172.7783950994
|
|
2 2 3 1 -231.5606144726 -49.6265862040
|
|
2 2 1 2 223.8603753163 -216.9419799089
|
|
2 2 2 2 581.4636763079 0.0000000000
|
|
2 2 3 2 116.0409029015 586.9865724002
|
|
|
|
3 2 1 1 -164.6163921809 -211.1499298889
|
|
3 2 2 1 -97.1729468980 -252.1761864955
|
|
3 2 3 1 -206.9878739311 -200.8981962066
|
|
3 2 1 2 365.8597037720 -403.4825150684
|
|
3 2 2 2 -7.0421459935 -368.9202958193
|
|
3 2 3 2 862.1536535032 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 21.9962342592 1.6954742674
|
|
1 1 2 1 3.6323146443 -4.0462563902
|
|
1 1 3 1 -5.8795195646 31.8441386782
|
|
1 1 1 2 -18.3654740726 5.8971093198
|
|
1 1 2 2 3.9302188322 2.8182417587
|
|
1 1 3 2 -1.7967081338 5.6959526199
|
|
|
|
2 1 1 1 0.2495846417 -3.2308892130
|
|
2 1 2 1 51.6833253045 5.5816713358
|
|
2 1 3 1 -17.0314765299 2.7953972961
|
|
2 1 1 2 12.3606040322 4.7961989605
|
|
2 1 2 2 -16.2107743235 4.3822744535
|
|
2 1 3 2 -0.6131159871 5.9095858720
|
|
|
|
3 1 1 1 -0.6660651107 -37.8153879702
|
|
3 1 2 1 -14.4884123691 -12.6528436566
|
|
3 1 3 1 37.1942153494 4.2757750247
|
|
3 1 1 2 -7.3844866886 -3.6433615831
|
|
3 1 2 2 1.3540356526 -0.9224883022
|
|
3 1 3 2 -9.4720331091 7.6799693894
|
|
|
|
1 2 1 1 -18.6675105246 -6.0156469157
|
|
1 2 2 1 3.7794545826 -2.8643060793
|
|
1 2 3 1 -1.8458949481 -5.5972244956
|
|
1 2 1 2 21.7385511455 -1.6957268437
|
|
1 2 2 2 3.5296409939 3.9756641527
|
|
1 2 3 2 -5.6150921321 -31.8250993240
|
|
|
|
2 2 1 1 12.4036805975 -4.8437879060
|
|
2 2 2 1 -16.0980482154 -4.3119792763
|
|
2 2 3 1 -0.6140173592 -6.1825640352
|
|
2 2 1 2 0.2228422246 3.2471457385
|
|
2 2 2 2 51.9091729951 -5.5270830475
|
|
2 2 3 2 -16.9785128605 -2.8462945073
|
|
|
|
3 2 1 1 -7.3329054184 3.4755950122
|
|
3 2 2 1 1.4325096691 0.9491103050
|
|
3 2 3 1 -9.3397304870 -7.3739767905
|
|
3 2 1 2 -0.4777472002 37.7822390319
|
|
3 2 2 2 -14.3728240080 12.6347904192
|
|
3 2 3 2 36.5554346242 -4.2614128643
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.50000
|
|
Phonon energies in Hartree :
|
|
-2.865599E-02 -2.020894E-02 4.014076E-02 4.990352E-02 5.758837E-02
|
|
6.252023E-02
|
|
Phonon energies in meV :
|
|
- -7.797692E+02 -5.499133E+02 1.092286E+03 1.357944E+03 1.567059E+03
|
|
- 1.701262E+03
|
|
Phonon frequencies in cm-1 :
|
|
- -6.289263E+03 -4.435350E+03 8.809878E+03 1.095256E+04 1.263919E+04
|
|
- 1.372160E+04
|
|
Phonon frequencies in Thz :
|
|
- -1.885474E+02 -1.329685E+02 2.641135E+02 3.283494E+02 3.789133E+02
|
|
- 4.113634E+02
|
|
Phonon energies in Kelvin :
|
|
- -9.048835E+03 -6.381472E+03 1.267543E+04 1.575827E+04 1.818495E+04
|
|
- 1.974230E+04
|
|
Components of second-order derivatives of the electronic energy, EIGR2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -8.2249176927E+00 0.0000000000E+00
|
|
1 1 2 1 -2.6359547209E+00 -1.9733941914E-02
|
|
1 1 3 1 -4.0122985604E+00 -5.4104048511E-02
|
|
2 1 1 1 -2.6359547209E+00 1.9733941914E-02
|
|
2 1 2 1 -5.5858653948E+00 0.0000000000E+00
|
|
2 1 3 1 -2.5431374366E+00 -5.6310222310E-02
|
|
3 1 1 1 -4.0122985604E+00 5.4104048511E-02
|
|
3 1 2 1 -2.5431374366E+00 5.6310222310E-02
|
|
3 1 3 1 -9.3032248513E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 1.1929011835E-04 0.0000000000E+00
|
|
1 1 2 1 -1.5103207752E-05 2.9995217238E-06
|
|
1 1 3 1 2.1887623436E-04 1.0022375620E-04
|
|
2 1 1 1 -1.5103207752E-05 -2.9995217238E-06
|
|
2 1 2 1 2.7499290905E-06 0.0000000000E+00
|
|
2 1 3 1 -2.4870499907E-05 -7.9237265458E-06
|
|
3 1 1 1 2.1887623436E-04 -1.0022375620E-04
|
|
3 1 2 1 -2.4870499907E-05 7.9237265458E-06
|
|
3 1 3 1 6.2427554942E-04 0.0000000000E+00
|
|
|
|
================================================================================
|
|
|
|
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
|
|
Warning : the total shift must be computed through anaddb,
|
|
here, only the contribution of one q point is printed.
|
|
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
|
|
|
|
Eigenvalues (hartree) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 85 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.00073 -0.00184 -0.00287 -0.00287 -0.00264 -0.00264 -0.00103 -0.00343
|
|
-0.00475 -0.00572 0.00084 0.00084
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.01991 -0.05001 -0.07803 -0.07803 -0.07191 -0.07191 -0.02792 -0.09321
|
|
-0.12921 -0.15552 0.02273 0.02273
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 61 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 61, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
|
|
- 6.00000 4.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 4.35103316
|
|
--- l ekb(1:nproj) -->
|
|
0 6.431505 0.400560
|
|
1 -4.185684 -0.892924
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 796.875 796.819
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 61, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -11.922725882413 -1.192E+01 2.911E-01 8.328E+01
|
|
ETOT 2 -11.945614661826 -2.289E-02 4.807E-04 2.574E-01
|
|
ETOT 3 -11.945657908321 -4.325E-05 1.083E-04 1.417E-02
|
|
ETOT 4 -11.945656809427 1.099E-06 1.813E-04 1.334E-02
|
|
ETOT 5 -11.945661647118 -4.838E-06 4.552E-05 6.709E-05
|
|
ETOT 6 -11.945661669075 -2.196E-08 7.565E-05 1.946E-07
|
|
ETOT 7 -11.945661669117 -4.190E-11 1.774E-05 2.109E-10
|
|
|
|
At SCF step 7 vres2 = 2.11E-10 < tolvrs= 1.00E-08 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633560E-10
|
|
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886231E-09
|
|
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220361E-10
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 61, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: -4.190E-11, res2: 2.109E-10, residm: 1.774E-05, diffor: null, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.11969954E-03, 5.46220361E-10, 1.60886231E-09, ]
|
|
- [ 5.46220361E-10, -1.11969968E-03, -2.37633560E-10, ]
|
|
- [ 1.60886231E-09, -2.37633560E-10, -1.11969963E-03, ]
|
|
pressure_GPa: 3.2943E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -5.55241283E-09, 5.17370941E-08, 1.98690828E-08, ]
|
|
- [ 5.55241283E-09, -5.17370941E-08, -1.98690828E-08, ]
|
|
force_length_stats: {min: 5.56986234E-08, max: 5.56986234E-08, mean: 5.56986234E-08, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 18.537E-08; max= 17.738E-06
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 1.6874E-07; max dE/dt= 2.5063E-07; dE/dt below (all hartree)
|
|
1 -0.000000227342 -0.000000033092 -0.000000110461
|
|
2 0.000000250629 0.000000062472 0.000000197822
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000555241 0.00000005173709 0.00000001986908
|
|
2 0.00000000555241 -0.00000005173709 -0.00000001986908
|
|
frms,max,avg= 3.2157615E-08 5.1737094E-08 -7.000E-09 -6.088E-09 2.599E-09 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000028551652 0.00000266042812 0.00000102170923
|
|
2 0.00000028551652 -0.00000266042812 -0.00000102170923
|
|
frms,max,avg= 1.6536109E-06 2.6604281E-06 -3.600E-07 -3.130E-07 1.336E-07 e/A
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS61_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.39943 Average Vxc (hartree)= -0.50614
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39271 1.40208
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 10.86906 Average Vxc (eV)= -13.77273
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
|
|
29.91320 37.89256 37.89763 38.15260
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 61, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.14467682998358E+00
|
|
hartree : 1.03359821989624E+00
|
|
xc : -4.39530758336601E+00
|
|
Ewald energy : -1.29121750870816E+01
|
|
psp_core : 9.36307617913891E-01
|
|
local_psp : -4.85465180578579E+00
|
|
non_local_psp : -8.98109860677279E-01
|
|
total_energy : -1.19456616691169E+01
|
|
total_energy_eV : -3.25057985140029E+02
|
|
band_energy : 6.06254650255859E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633560E-10
|
|
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886231E-09
|
|
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220361E-10
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.2943E+01 GPa]
|
|
- sigma(1 1)= -3.29426922E+01 sigma(3 2)= -6.99141954E-06
|
|
- sigma(2 2)= -3.29426964E+01 sigma(3 1)= 4.73343553E-05
|
|
- sigma(3 3)= -3.29426948E+01 sigma(2 1)= 1.60703551E-05
|
|
|
|
================================================================================
|
|
== DATASET 62 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 62, }
|
|
dimensions: {natom: 2, nkpt: 85, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 61.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 61.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file teph_tdep_legacy_4o_DS61_WFK.nc
|
|
|
|
================================================================================
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS62_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
1.15E-14 8.93E-15 1.49E-14 1.23E-14 1.30E-14 1.65E-14 1.37E-14 2.13E-14
|
|
1.89E-14 1.73E-14 4.05E-14 2.38E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
Non-SCF case, kpt 2 ( 0.45833 0.00000 0.00000), residuals and eigenvalues=
|
|
9.65E-09 1.43E-09 7.19E-09 7.19E-09 3.93E-09 3.93E-09 3.29E-09 2.99E-09
|
|
1.71E-09 3.73E-09 1.37E-09 1.37E-09
|
|
-2.0096E-01 -9.1268E-02 2.9321E-01 2.9321E-01 7.0843E-01 7.0843E-01
|
|
7.4185E-01 9.6702E-01 1.1952E+00 1.2972E+00 1.3447E+00 1.3447E+00
|
|
Non-SCF case, kpt 3 ( 0.41667 0.00000 0.00000), residuals and eigenvalues=
|
|
6.41E-09 1.10E-09 9.51E-09 9.51E-09 1.00E-09 1.00E-09 3.79E-09 1.56E-09
|
|
1.56E-09 3.81E-09 4.46E-09 4.46E-09
|
|
-2.3215E-01 -5.1166E-02 2.9666E-01 2.9666E-01 7.0803E-01 7.0803E-01
|
|
7.3925E-01 9.6619E-01 1.1849E+00 1.3079E+00 1.3170E+00 1.3170E+00
|
|
Non-SCF case, kpt 4 ( 0.37500 0.00000 0.00000), residuals and eigenvalues=
|
|
3.43E-09 5.99E-09 1.17E-09 1.17E-09 9.27E-09 9.27E-09 3.72E-09 7.99E-09
|
|
2.21E-09 3.96E-09 3.96E-09 9.27E-10
|
|
-2.6362E-01 -4.9704E-03 3.0236E-01 3.0236E-01 7.0660E-01 7.0660E-01
|
|
7.3482E-01 9.6426E-01 1.1740E+00 1.2844E+00 1.2844E+00 1.3188E+00
|
|
Non-SCF case, kpt 5 ( 0.33333 0.00000 0.00000), residuals and eigenvalues=
|
|
9.82E-10 1.49E-09 2.61E-09 2.61E-09 2.45E-09 2.45E-09 6.12E-10 2.19E-09
|
|
6.47E-09 1.59E-09 1.59E-09 5.80E-09
|
|
-2.9285E-01 4.4556E-02 3.1026E-01 3.1026E-01 7.0313E-01 7.0313E-01
|
|
7.2835E-01 9.6070E-01 1.1651E+00 1.2550E+00 1.2550E+00 1.3264E+00
|
|
Non-SCF case, kpt 6 ( 0.29167 0.00000 0.00000), residuals and eigenvalues=
|
|
5.53E-09 4.18E-09 4.12E-09 4.12E-09 4.04E-09 4.04E-09 1.48E-09 4.70E-09
|
|
1.37E-09 9.24E-09 9.24E-09 2.27E-09
|
|
-3.1913E-01 9.6340E-02 3.2023E-01 3.2023E-01 6.9648E-01 6.9648E-01
|
|
7.1960E-01 9.5540E-01 1.1588E+00 1.2336E+00 1.2336E+00 1.3298E+00
|
|
Non-SCF case, kpt 7 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
1.61E-09 2.02E-09 3.00E-09 1.07E-09 3.40E-09 2.63E-09 2.07E-09 2.67E-09
|
|
1.36E-09 1.97E-09 2.81E-09 1.98E-09
|
|
-3.4215E-01 1.4960E-01 3.3207E-01 3.3207E-01 6.8591E-01 6.8591E-01
|
|
7.0811E-01 9.4864E-01 1.1534E+00 1.2231E+00 1.2231E+00 1.3309E+00
|
|
Non-SCF case, kpt 8 ( 0.20833 0.00000 0.00000), residuals and eigenvalues=
|
|
5.42E-09 1.22E-09 1.49E-09 1.75E-09 2.71E-09 8.83E-09 9.89E-09 1.14E-09
|
|
8.34E-10 2.68E-09 7.11E-09 2.57E-09
|
|
-3.6179E-01 2.0345E-01 3.4542E-01 3.4542E-01 6.7142E-01 6.7142E-01
|
|
6.9347E-01 9.4124E-01 1.1464E+00 1.2247E+00 1.2247E+00 1.3338E+00
|
|
Non-SCF case, kpt 9 ( 0.16667 0.00000 0.00000), residuals and eigenvalues=
|
|
1.58E-09 5.35E-10 1.57E-09 8.20E-09 1.83E-09 3.70E-09 6.55E-09 2.72E-09
|
|
4.36E-10 5.43E-09 7.92E-09 4.74E-09
|
|
-3.7794E-01 2.5665E-01 3.5971E-01 3.5971E-01 6.5401E-01 6.5401E-01
|
|
6.7537E-01 9.3406E-01 1.1361E+00 1.2386E+00 1.2386E+00 1.3423E+00
|
|
Non-SCF case, kpt 10 ( 0.12500 0.00000 0.00000), residuals and eigenvalues=
|
|
5.55E-09 3.60E-09 4.62E-09 5.59E-09 3.52E-09 3.10E-09 3.16E-09 4.36E-09
|
|
2.92E-09 3.57E-09 2.98E-09 1.58E-09
|
|
-3.9054E-01 3.0738E-01 3.7401E-01 3.7401E-01 6.3566E-01 6.3566E-01
|
|
6.5402E-01 9.2786E-01 1.1235E+00 1.2639E+00 1.2639E+00 1.3576E+00
|
|
Non-SCF case, kpt 11 ( 0.08333 0.00000 0.00000), residuals and eigenvalues=
|
|
7.43E-09 9.42E-10 1.40E-09 2.47E-09 7.88E-09 8.99E-10 6.16E-09 5.30E-09
|
|
5.58E-09 5.11E-09 1.44E-07 1.25E-06
|
|
-3.9957E-01 3.5250E-01 3.8681E-01 3.8681E-01 6.1898E-01 6.1898E-01
|
|
6.3109E-01 9.2314E-01 1.1112E+00 1.2995E+00 1.2995E+00 1.3769E+00
|
|
Non-SCF case, kpt 12 ( 0.04167 0.00000 0.00000), residuals and eigenvalues=
|
|
4.11E-10 1.86E-09 5.04E-09 7.43E-09 9.10E-09 6.84E-10 4.54E-09 3.83E-09
|
|
3.87E-09 2.14E-09 3.35E-08 8.48E-07
|
|
-4.0500E-01 3.8623E-01 3.9601E-01 3.9601E-01 6.0702E-01 6.0702E-01
|
|
6.1115E-01 9.2022E-01 1.1024E+00 1.3442E+00 1.3442E+00 1.3946E+00
|
|
Non-SCF case, kpt 13 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.36E-15 7.49E-15 1.62E-14 8.30E-15 1.61E-14 1.28E-14 8.27E-15 1.03E-14
|
|
1.28E-14 9.47E-09 4.22E-06 3.31E-14
|
|
-4.0681E-01 3.9943E-01 3.9943E-01 3.9943E-01 6.0260E-01 6.0260E-01
|
|
6.0260E-01 9.1923E-01 1.0993E+00 1.3925E+00 1.3925E+00 1.4021E+00
|
|
Non-SCF case, kpt 14 ( 0.00000 0.03571 0.03571), residuals and eigenvalues=
|
|
1.24E-10 6.96E-09 3.91E-09 6.64E-10 5.50E-10 2.49E-09 8.94E-09 2.28E-09
|
|
1.12E-09 8.20E-09 2.40E-06 1.04E-07
|
|
-4.0504E-01 3.9166E-01 3.9166E-01 3.9526E-01 6.0120E-01 6.1187E-01
|
|
6.1187E-01 9.2005E-01 1.1024E+00 1.3180E+00 1.3948E+00 1.4063E+00
|
|
Non-SCF case, kpt 15 ( 0.00000 0.07143 0.07143), residuals and eigenvalues=
|
|
1.16E-09 3.57E-09 5.13E-09 3.57E-09 7.79E-09 1.72E-09 7.07E-09 2.08E-09
|
|
6.26E-09 6.50E-09 3.75E-06 2.49E-08
|
|
-3.9972E-01 3.7185E-01 3.7185E-01 3.8311E-01 5.9708E-01 6.3616E-01
|
|
6.3616E-01 9.2075E-01 1.1115E+00 1.2447E+00 1.4015E+00 1.4187E+00
|
|
Non-SCF case, kpt 16 ( 0.00000 0.10714 0.10714), residuals and eigenvalues=
|
|
8.98E-10 6.55E-10 6.89E-10 6.85E-09 8.02E-10 3.80E-09 7.43E-09 9.28E-09
|
|
2.61E-09 6.35E-09 3.15E-06 3.02E-07
|
|
-3.9087E-01 3.4595E-01 3.4595E-01 3.6379E-01 5.9080E-01 6.6944E-01
|
|
6.6944E-01 9.1582E-01 1.1258E+00 1.1855E+00 1.4127E+00 1.4394E+00
|
|
Non-SCF case, kpt 17 ( 0.00000 0.14286 0.14286), residuals and eigenvalues=
|
|
6.20E-09 1.82E-09 2.01E-09 3.23E-10 2.03E-09 4.24E-09 7.64E-09 3.19E-09
|
|
7.61E-09 3.52E-09 3.13E-06 3.13E-07
|
|
-3.7851E-01 3.1807E-01 3.1807E-01 3.3835E-01 5.8310E-01 7.0755E-01
|
|
7.0755E-01 8.9756E-01 1.1440E+00 1.1487E+00 1.4284E+00 1.4681E+00
|
|
Non-SCF case, kpt 18 ( 0.00000 0.17857 0.17857), residuals and eigenvalues=
|
|
3.17E-10 3.92E-09 6.22E-09 1.15E-09 4.49E-09 1.08E-09 2.74E-09 9.90E-09
|
|
5.26E-09 4.74E-09 1.81E-06 1.59E-07
|
|
-3.6268E-01 2.9040E-01 2.9040E-01 3.0776E-01 5.7471E-01 7.4806E-01
|
|
7.4806E-01 8.6323E-01 1.1365E+00 1.1648E+00 1.4486E+00 1.5041E+00
|
|
Non-SCF case, kpt 19 ( 0.00000 0.21429 0.21429), residuals and eigenvalues=
|
|
3.34E-10 4.79E-09 2.76E-09 3.71E-09 8.28E-10 3.21E-09 4.61E-09 7.38E-10
|
|
2.15E-09 1.98E-09 7.00E-07 1.80E-07
|
|
-3.4340E-01 2.6418E-01 2.6418E-01 2.7286E-01 5.6639E-01 7.8959E-01
|
|
7.8959E-01 8.1893E-01 1.1418E+00 1.1866E+00 1.4732E+00 1.5465E+00
|
|
Non-SCF case, kpt 20 ( 0.00000 0.25000 0.25000), residuals and eigenvalues=
|
|
1.09E-09 6.40E-10 6.29E-09 7.26E-09 1.54E-09 8.33E-10 9.99E-09 9.63E-10
|
|
4.69E-09 7.63E-09 2.58E-07 1.99E-07
|
|
-3.2074E-01 2.3439E-01 2.4013E-01 2.4013E-01 5.5883E-01 7.7230E-01
|
|
8.3118E-01 8.3118E-01 1.1561E+00 1.2078E+00 1.5023E+00 1.5929E+00
|
|
Non-SCF case, kpt 21 ( 0.00000 0.28571 0.28571), residuals and eigenvalues=
|
|
5.57E-09 6.83E-10 4.38E-09 4.38E-09 7.07E-09 1.08E-09 5.13E-09 5.13E-09
|
|
9.25E-09 5.32E-09 1.34E-08 1.65E-08
|
|
-2.9478E-01 1.9299E-01 2.1870E-01 2.1870E-01 5.5259E-01 7.2794E-01
|
|
8.7201E-01 8.7201E-01 1.1739E+00 1.2270E+00 1.6375E+00 1.6375E+00
|
|
Non-SCF case, kpt 22 ( 0.00000 0.32143 0.32143), residuals and eigenvalues=
|
|
9.19E-10 4.16E-10 1.90E-09 1.90E-09 1.92E-09 9.54E-10 7.42E-09 7.42E-09
|
|
4.54E-09 1.77E-09 1.66E-09 2.49E-09
|
|
-2.6560E-01 1.4937E-01 2.0020E-01 2.0020E-01 5.4817E-01 6.8804E-01
|
|
9.1119E-01 9.1119E-01 1.1923E+00 1.2430E+00 1.6667E+00 1.6667E+00
|
|
Non-SCF case, kpt 23 ( 0.00000 0.35714 0.35714), residuals and eigenvalues=
|
|
8.19E-09 7.77E-09 1.99E-09 1.99E-09 4.79E-09 6.90E-10 4.12E-09 4.12E-09
|
|
1.58E-09 4.40E-09 4.60E-09 4.48E-09
|
|
-2.3334E-01 1.0419E-01 1.8484E-01 1.8484E-01 5.4597E-01 6.5343E-01
|
|
9.4756E-01 9.4756E-01 1.2098E+00 1.2550E+00 1.6658E+00 1.6658E+00
|
|
Non-SCF case, kpt 24 ( 0.00000 0.39286 0.39286), residuals and eigenvalues=
|
|
1.48E-09 2.14E-09 1.01E-09 1.01E-09 5.71E-10 3.29E-10 1.11E-09 1.11E-09
|
|
5.26E-09 5.35E-09 4.42E-09 4.40E-09
|
|
-1.9815E-01 5.8217E-02 1.7275E-01 1.7275E-01 5.4637E-01 6.2427E-01
|
|
9.7958E-01 9.7958E-01 1.2255E+00 1.2624E+00 1.6444E+00 1.6444E+00
|
|
Non-SCF case, kpt 25 ( 0.00000 0.42857 0.42857), residuals and eigenvalues=
|
|
6.97E-09 1.79E-09 4.23E-09 4.23E-09 2.77E-09 2.61E-09 4.85E-09 4.85E-09
|
|
7.83E-09 9.42E-09 1.44E-09 1.43E-09
|
|
-1.6025E-01 1.2195E-02 1.6406E-01 1.6406E-01 5.4975E-01 6.0036E-01
|
|
1.0052E+00 1.0052E+00 1.2392E+00 1.2652E+00 1.6200E+00 1.6200E+00
|
|
Non-SCF case, kpt 26 ( 0.00000 0.46429 0.46429), residuals and eigenvalues=
|
|
6.26E-10 2.08E-09 5.91E-09 5.91E-09 8.17E-09 4.79E-09 1.69E-09 1.69E-09
|
|
6.65E-10 7.72E-10 6.65E-09 6.65E-09
|
|
-1.1989E-01 -3.3209E-02 1.5881E-01 1.5881E-01 5.5646E-01 5.8137E-01
|
|
1.0220E+00 1.0220E+00 1.2504E+00 1.2639E+00 1.6022E+00 1.6022E+00
|
|
Non-SCF case, kpt 27 ( 0.00000 0.50000 0.50000), residuals and eigenvalues=
|
|
1.36E-14 1.01E-14 1.01E-14 1.29E-14 1.18E-14 1.78E-14 1.00E-14 1.59E-14
|
|
1.78E-14 1.72E-14 1.98E-13 8.46E-14
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
Non-SCF case, kpt 28 ( 0.03571 0.50000 0.53571), residuals and eigenvalues=
|
|
5.92E-09 5.92E-09 1.89E-09 1.89E-09 6.98E-09 6.98E-09 1.50E-09 1.50E-09
|
|
4.25E-09 4.25E-09 2.86E-09 2.86E-09
|
|
-7.6183E-02 -7.6183E-02 1.5293E-01 1.5293E-01 5.7428E-01 5.7428E-01
|
|
1.0245E+00 1.0245E+00 1.2543E+00 1.2543E+00 1.5880E+00 1.5880E+00
|
|
Non-SCF case, kpt 29 ( 0.07143 0.50000 0.57143), residuals and eigenvalues=
|
|
4.93E-10 4.93E-10 6.08E-10 6.08E-10 3.85E-10 3.85E-10 2.45E-09 2.45E-09
|
|
8.29E-09 8.29E-09 2.35E-09 2.35E-09
|
|
-7.2591E-02 -7.2591E-02 1.4159E-01 1.4159E-01 5.9543E-01 5.9543E-01
|
|
1.0139E+00 1.0139E+00 1.2423E+00 1.2423E+00 1.5707E+00 1.5707E+00
|
|
Non-SCF case, kpt 30 ( 0.10714 0.50000 0.60714), residuals and eigenvalues=
|
|
1.96E-09 1.96E-09 2.87E-09 2.87E-09 1.72E-09 1.72E-09 3.34E-09 3.34E-09
|
|
4.43E-09 4.43E-09 5.29E-09 5.29E-09
|
|
-6.6929E-02 -6.6929E-02 1.2563E-01 1.2563E-01 6.2770E-01 6.2770E-01
|
|
9.9476E-01 9.9476E-01 1.2262E+00 1.2262E+00 1.5529E+00 1.5529E+00
|
|
Non-SCF case, kpt 31 ( 0.14286 0.50000 0.64286), residuals and eigenvalues=
|
|
6.42E-09 6.42E-09 9.85E-10 9.85E-10 6.00E-09 6.00E-09 3.89E-09 3.89E-09
|
|
5.42E-09 5.42E-09 1.10E-08 1.10E-08
|
|
-5.9794E-02 -5.9794E-02 1.0806E-01 1.0806E-01 6.6796E-01 6.6796E-01
|
|
9.6622E-01 9.6622E-01 1.2103E+00 1.2103E+00 1.5388E+00 1.5388E+00
|
|
Non-SCF case, kpt 32 ( 0.17857 0.50000 0.67857), residuals and eigenvalues=
|
|
8.50E-10 8.50E-10 1.72E-09 1.72E-09 1.53E-09 1.53E-09 1.25E-09 1.25E-09
|
|
5.04E-09 5.04E-09 1.34E-09 1.34E-09
|
|
-5.2283E-02 -5.2283E-02 9.1881E-02 9.1881E-02 7.1289E-01 7.1289E-01
|
|
9.2941E-01 9.2941E-01 1.1981E+00 1.1981E+00 1.5292E+00 1.5292E+00
|
|
Non-SCF case, kpt 33 ( 0.21429 0.50000 0.71429), residuals and eigenvalues=
|
|
2.37E-09 2.37E-09 7.72E-10 7.72E-10 5.97E-09 5.97E-09 7.22E-09 7.22E-09
|
|
6.90E-09 6.90E-09 4.45E-09 4.45E-09
|
|
-4.6203E-02 -4.6203E-02 8.0150E-02 8.0150E-02 7.5739E-01 7.5739E-01
|
|
8.8927E-01 8.8927E-01 1.1908E+00 1.1908E+00 1.5237E+00 1.5237E+00
|
|
Non-SCF case, kpt 34 ( 0.25000 0.50000 0.75000), residuals and eigenvalues=
|
|
3.58E-09 3.58E-09 1.57E-09 1.57E-09 4.37E-09 4.37E-09 3.37E-09 3.37E-09
|
|
1.08E-09 1.08E-09 4.90E-09 4.90E-09
|
|
-4.3794E-02 -4.3794E-02 7.5777E-02 7.5777E-02 7.8270E-01 7.8270E-01
|
|
8.6526E-01 8.6526E-01 1.1883E+00 1.1883E+00 1.5220E+00 1.5220E+00
|
|
Non-SCF case, kpt 35 ( 0.27500 0.47500 0.75000), residuals and eigenvalues=
|
|
4.50E-09 1.84E-09 2.26E-09 9.17E-10 8.70E-10 3.47E-10 2.00E-09 3.62E-09
|
|
1.23E-09 2.79E-09 5.40E-09 7.36E-09
|
|
-5.7103E-02 -3.5037E-02 6.2273E-02 9.7759E-02 7.4556E-01 7.9210E-01
|
|
8.7511E-01 8.8434E-01 1.1639E+00 1.2121E+00 1.4923E+00 1.5501E+00
|
|
Non-SCF case, kpt 36 ( 0.30000 0.45000 0.75000), residuals and eigenvalues=
|
|
2.92E-09 6.50E-10 9.10E-10 4.20E-09 3.83E-09 2.10E-09 2.58E-10 1.11E-09
|
|
1.67E-09 4.24E-09 2.74E-09 4.42E-09
|
|
-6.7472E-02 -3.4331E-02 5.1496E-02 1.2873E-01 6.9339E-01 7.9534E-01
|
|
8.9238E-01 9.2016E-01 1.1386E+00 1.2360E+00 1.4550E+00 1.5821E+00
|
|
Non-SCF case, kpt 37 ( 0.32500 0.42500 0.75000), residuals and eigenvalues=
|
|
1.58E-09 2.62E-10 4.80E-09 3.54E-09 4.12E-10 7.23E-10 9.53E-09 7.89E-09
|
|
1.52E-09 3.37E-09 5.97E-09 1.72E-08
|
|
-7.4891E-02 -3.6329E-02 4.3651E-02 1.6008E-01 6.4646E-01 7.9541E-01
|
|
9.1216E-01 9.5375E-01 1.1149E+00 1.2599E+00 1.4138E+00 1.6150E+00
|
|
Non-SCF case, kpt 38 ( 0.35000 0.40000 0.75000), residuals and eigenvalues=
|
|
8.40E-10 6.94E-09 1.80E-09 6.65E-09 1.83E-09 8.02E-09 4.80E-09 3.33E-09
|
|
5.13E-09 5.82E-09 6.01E-09 9.92E-08
|
|
-7.9346E-02 -3.8256E-02 3.8892E-02 1.8390E-01 6.1334E-01 7.9471E-01
|
|
9.2852E-01 9.7775E-01 1.0968E+00 1.2840E+00 1.3751E+00 1.6429E+00
|
|
Non-SCF case, kpt 39 ( 0.37500 0.37500 0.75000), residuals and eigenvalues=
|
|
6.65E-10 2.37E-09 2.22E-09 9.62E-09 1.97E-09 3.93E-09 2.58E-09 2.23E-09
|
|
2.45E-09 6.49E-09 3.14E-09 6.12E-09
|
|
-8.0832E-02 -3.8998E-02 3.7294E-02 1.9294E-01 6.0120E-01 7.9437E-01
|
|
9.3512E-01 9.8653E-01 1.0897E+00 1.2989E+00 1.3543E+00 1.6548E+00
|
|
Non-SCF case, kpt 40 ( 0.38889 0.38889 0.72222), residuals and eigenvalues=
|
|
1.70E-09 9.37E-09 9.72E-10 4.46E-10 5.35E-09 1.96E-09 4.86E-09 5.92E-09
|
|
6.51E-09 1.08E-09 3.97E-09 2.85E-08
|
|
-9.6816E-02 -3.4195E-02 4.3832E-02 2.0188E-01 6.0991E-01 8.3302E-01
|
|
9.1374E-01 9.7104E-01 1.0716E+00 1.3036E+00 1.3303E+00 1.6411E+00
|
|
Non-SCF case, kpt 41 ( 0.40278 0.40278 0.69444), residuals and eigenvalues=
|
|
5.90E-09 3.84E-10 3.29E-09 7.38E-10 1.55E-09 2.93E-09 1.38E-09 4.59E-10
|
|
7.89E-09 2.50E-09 1.75E-09 1.86E-08
|
|
-1.1584E-01 -4.4611E-02 7.4582E-02 2.1312E-01 6.2112E-01 8.7225E-01
|
|
8.8543E-01 9.4100E-01 1.0683E+00 1.3056E+00 1.3168E+00 1.6030E+00
|
|
Non-SCF case, kpt 42 ( 0.41667 0.41667 0.66667), residuals and eigenvalues=
|
|
4.95E-10 8.31E-09 3.06E-09 7.65E-09 1.33E-09 1.51E-09 5.23E-10 2.42E-10
|
|
1.55E-09 3.92E-09 6.91E-09 4.12E-09
|
|
-1.3328E-01 -5.9974E-02 1.1426E-01 2.2623E-01 6.3467E-01 8.5246E-01
|
|
9.0290E-01 9.0979E-01 1.0755E+00 1.3055E+00 1.3126E+00 1.5493E+00
|
|
Non-SCF case, kpt 43 ( 0.43056 0.43056 0.63889), residuals and eigenvalues=
|
|
9.42E-09 2.88E-09 9.47E-10 5.47E-09 6.20E-09 9.54E-09 3.22E-09 9.12E-09
|
|
3.24E-09 8.62E-09 9.80E-09 1.51E-08
|
|
-1.4837E-01 -7.4918E-02 1.5594E-01 2.4058E-01 6.5012E-01 8.1760E-01
|
|
8.6418E-01 9.3967E-01 1.0911E+00 1.3037E+00 1.3157E+00 1.4923E+00
|
|
Non-SCF case, kpt 44 ( 0.44444 0.44444 0.61111), residuals and eigenvalues=
|
|
4.07E-09 9.80E-09 4.87E-10 2.75E-09 2.75E-09 3.46E-09 7.93E-10 2.03E-09
|
|
2.61E-09 3.88E-09 1.62E-09 9.03E-09
|
|
-1.6085E-01 -8.7878E-02 1.9660E-01 2.5535E-01 6.6670E-01 7.8372E-01
|
|
8.2633E-01 9.5967E-01 1.1153E+00 1.3011E+00 1.3238E+00 1.4404E+00
|
|
Non-SCF case, kpt 45 ( 0.45833 0.45833 0.58333), residuals and eigenvalues=
|
|
1.38E-09 1.89E-09 5.77E-10 8.41E-10 9.10E-10 6.92E-09 4.39E-09 7.94E-09
|
|
1.99E-09 2.25E-09 2.41E-09 1.82E-09
|
|
-1.7063E-01 -9.8273E-02 2.3369E-01 2.6938E-01 6.8308E-01 7.5351E-01
|
|
7.9233E-01 9.6879E-01 1.1449E+00 1.2983E+00 1.3344E+00 1.3990E+00
|
|
Non-SCF case, kpt 46 ( 0.47222 0.47222 0.55556), residuals and eigenvalues=
|
|
5.32E-09 2.83E-09 4.86E-09 2.44E-09 1.73E-09 5.95E-09 6.29E-10 2.33E-09
|
|
2.05E-09 2.75E-09 2.89E-09 3.48E-09
|
|
-1.7764E-01 -1.0583E-01 2.6425E-01 2.8120E-01 6.9712E-01 7.2948E-01
|
|
7.6506E-01 9.7021E-01 1.1732E+00 1.2957E+00 1.3451E+00 1.3717E+00
|
|
Non-SCF case, kpt 47 ( 0.48611 0.48611 0.52778), residuals and eigenvalues=
|
|
1.56E-09 3.38E-09 7.43E-09 2.36E-09 2.17E-09 2.15E-09 3.08E-10 1.30E-09
|
|
2.18E-09 1.21E-09 6.18E-09 1.56E-09
|
|
-1.8185E-01 -1.1042E-01 2.8477E-01 2.8921E-01 7.0599E-01 7.1390E-01
|
|
7.4800E-01 9.6837E-01 1.1928E+00 1.2935E+00 1.3531E+00 1.3590E+00
|
|
Non-SCF case, kpt 48 ( 0.50000 0.50000 0.50000), residuals and eigenvalues=
|
|
1.13E-14 1.24E-14 1.17E-14 1.21E-14 1.16E-14 1.08E-14 1.87E-14 2.56E-14
|
|
2.06E-14 1.76E-14 2.33E-14 1.87E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
Non-SCF case, kpt 49 ( 0.47500 0.50000 0.52500), residuals and eigenvalues=
|
|
1.38E-09 3.84E-09 2.00E-09 2.15E-09 2.18E-09 3.76E-09 5.68E-10 1.62E-09
|
|
3.12E-09 1.46E-09 8.53E-09 1.22E-09
|
|
-1.8174E-01 -1.1029E-01 2.8425E-01 2.8893E-01 7.0628E-01 7.1372E-01
|
|
7.4854E-01 9.6846E-01 1.1923E+00 1.2935E+00 1.3533E+00 1.3589E+00
|
|
Non-SCF case, kpt 50 ( 0.45000 0.50000 0.55000), residuals and eigenvalues=
|
|
5.80E-09 3.30E-09 1.18E-09 2.70E-09 6.27E-10 2.07E-09 2.92E-09 2.07E-09
|
|
2.86E-09 4.24E-09 9.62E-09 6.42E-09
|
|
-1.7719E-01 -1.0535E-01 2.6287E-01 2.7958E-01 7.0106E-01 7.2361E-01
|
|
7.6955E-01 9.7039E-01 1.1707E+00 1.2954E+00 1.3491E+00 1.3692E+00
|
|
Non-SCF case, kpt 51 ( 0.42500 0.50000 0.57500), residuals and eigenvalues=
|
|
1.34E-09 2.29E-09 5.68E-09 3.36E-10 8.59E-10 7.09E-09 1.02E-09 6.61E-09
|
|
3.39E-09 2.78E-09 9.56E-09 2.42E-09
|
|
-1.6962E-01 -9.7192E-02 2.3244E-01 2.6421E-01 6.9608E-01 7.3273E-01
|
|
8.0582E-01 9.6938E-01 1.1382E+00 1.2955E+00 1.3496E+00 1.3911E+00
|
|
Non-SCF case, kpt 52 ( 0.40000 0.50000 0.60000), residuals and eigenvalues=
|
|
5.14E-09 9.48E-10 8.13E-10 8.02E-10 5.91E-09 5.79E-10 4.21E-09 3.30E-09
|
|
3.27E-09 8.26E-09 8.89E-09 9.49E-09
|
|
-1.5907E-01 -8.5994E-02 1.9726E-01 2.4338E-01 6.9426E-01 7.4214E-01
|
|
8.5001E-01 9.6294E-01 1.1008E+00 1.2922E+00 1.3568E+00 1.4257E+00
|
|
Non-SCF case, kpt 53 ( 0.37500 0.50000 0.62500), residuals and eigenvalues=
|
|
4.44E-10 2.99E-09 8.54E-09 1.79E-09 4.32E-09 1.47E-09 1.48E-09 5.06E-09
|
|
2.02E-09 9.55E-09 1.31E-09 2.58E-09
|
|
-1.4560E-01 -7.2066E-02 1.6049E-01 2.1807E-01 6.9742E-01 7.5280E-01
|
|
8.9287E-01 9.5085E-01 1.0673E+00 1.2852E+00 1.3705E+00 1.4696E+00
|
|
Non-SCF case, kpt 54 ( 0.35000 0.50000 0.65000), residuals and eigenvalues=
|
|
1.84E-09 6.16E-09 3.76E-10 5.61E-09 4.38E-09 3.75E-09 3.58E-09 2.33E-09
|
|
2.49E-09 9.64E-10 2.50E-09 3.79E-09
|
|
-1.2930E-01 -5.6048E-02 1.2456E-01 1.8960E-01 7.0622E-01 7.6479E-01
|
|
9.1804E-01 9.3449E-01 1.0535E+00 1.2748E+00 1.3904E+00 1.5156E+00
|
|
Non-SCF case, kpt 55 ( 0.32500 0.50000 0.67500), residuals and eigenvalues=
|
|
4.55E-09 1.66E-09 1.33E-09 2.53E-09 1.28E-09 8.49E-09 7.91E-09 6.87E-09
|
|
2.97E-09 1.90E-09 7.28E-09 1.54E-09
|
|
-1.1035E-01 -3.9479E-02 9.2018E-02 1.5945E-01 7.2048E-01 7.7753E-01
|
|
9.1049E-01 9.1564E-01 1.0739E+00 1.2606E+00 1.4163E+00 1.5524E+00
|
|
Non-SCF case, kpt 56 ( 0.30000 0.50000 0.70000), residuals and eigenvalues=
|
|
8.45E-09 5.15E-09 5.69E-10 6.53E-09 3.55E-09 1.63E-09 4.45E-09 6.14E-09
|
|
2.60E-09 1.75E-09 3.48E-09 4.04E-09
|
|
-8.9081E-02 -2.6732E-02 6.7775E-02 1.2913E-01 7.3942E-01 7.8913E-01
|
|
8.8647E-01 8.9610E-01 1.1124E+00 1.2420E+00 1.4480E+00 1.5665E+00
|
|
Non-SCF case, kpt 57 ( 0.27500 0.50000 0.72500), residuals and eigenvalues=
|
|
6.81E-09 5.96E-09 2.24E-09 4.21E-10 9.23E-10 3.85E-09 2.59E-09 4.57E-09
|
|
1.73E-09 1.58E-09 5.38E-09 9.46E-09
|
|
-6.6244E-02 -2.7397E-02 6.1613E-02 1.0034E-01 7.6145E-01 7.9373E-01
|
|
8.6684E-01 8.7801E-01 1.1526E+00 1.2181E+00 1.4844E+00 1.5532E+00
|
|
Non-SCF case, kpt 58 ( 0.25000 0.50000 0.75000), residuals and eigenvalues=
|
|
3.58E-09 3.58E-09 1.57E-09 1.57E-09 4.37E-09 4.37E-09 3.37E-09 3.37E-09
|
|
1.08E-09 1.08E-09 4.90E-09 4.90E-09
|
|
-4.3794E-02 -4.3794E-02 7.5777E-02 7.5777E-02 7.8270E-01 7.8270E-01
|
|
8.6526E-01 8.6526E-01 1.1883E+00 1.1883E+00 1.5220E+00 1.5220E+00
|
|
Non-SCF case, kpt 59 ( 0.28571 0.50000 0.78571), residuals and eigenvalues=
|
|
2.37E-09 2.37E-09 7.72E-10 7.72E-10 5.97E-09 5.97E-09 7.22E-09 7.22E-09
|
|
6.90E-09 6.90E-09 4.45E-09 4.45E-09
|
|
-4.6203E-02 -4.6203E-02 8.0150E-02 8.0150E-02 7.5739E-01 7.5739E-01
|
|
8.8927E-01 8.8927E-01 1.1908E+00 1.1908E+00 1.5237E+00 1.5237E+00
|
|
Non-SCF case, kpt 60 ( 0.32143 0.50000 0.82143), residuals and eigenvalues=
|
|
8.50E-10 8.50E-10 1.72E-09 1.72E-09 1.53E-09 1.53E-09 1.25E-09 1.25E-09
|
|
5.04E-09 5.04E-09 1.34E-09 1.34E-09
|
|
-5.2283E-02 -5.2283E-02 9.1881E-02 9.1881E-02 7.1289E-01 7.1289E-01
|
|
9.2941E-01 9.2941E-01 1.1981E+00 1.1981E+00 1.5292E+00 1.5292E+00
|
|
Non-SCF case, kpt 61 ( 0.35714 0.50000 0.85714), residuals and eigenvalues=
|
|
6.42E-09 6.42E-09 9.85E-10 9.85E-10 6.00E-09 6.00E-09 3.89E-09 3.89E-09
|
|
5.42E-09 5.42E-09 1.10E-08 1.10E-08
|
|
-5.9794E-02 -5.9794E-02 1.0806E-01 1.0806E-01 6.6796E-01 6.6796E-01
|
|
9.6622E-01 9.6622E-01 1.2103E+00 1.2103E+00 1.5388E+00 1.5388E+00
|
|
Non-SCF case, kpt 62 ( 0.39286 0.50000 0.89286), residuals and eigenvalues=
|
|
1.96E-09 1.96E-09 2.87E-09 2.87E-09 1.72E-09 1.72E-09 3.34E-09 3.34E-09
|
|
4.43E-09 4.43E-09 5.29E-09 5.29E-09
|
|
-6.6929E-02 -6.6929E-02 1.2563E-01 1.2563E-01 6.2770E-01 6.2770E-01
|
|
9.9476E-01 9.9476E-01 1.2262E+00 1.2262E+00 1.5529E+00 1.5529E+00
|
|
Non-SCF case, kpt 63 ( 0.42857 0.50000 0.92857), residuals and eigenvalues=
|
|
4.93E-10 4.93E-10 6.08E-10 6.08E-10 3.85E-10 3.85E-10 2.45E-09 2.45E-09
|
|
8.29E-09 8.29E-09 2.35E-09 2.35E-09
|
|
-7.2591E-02 -7.2591E-02 1.4159E-01 1.4159E-01 5.9543E-01 5.9543E-01
|
|
1.0139E+00 1.0139E+00 1.2423E+00 1.2423E+00 1.5707E+00 1.5707E+00
|
|
Non-SCF case, kpt 64 ( 0.46429 0.50000 0.96429), residuals and eigenvalues=
|
|
5.92E-09 5.92E-09 1.89E-09 1.89E-09 6.98E-09 6.98E-09 1.50E-09 1.50E-09
|
|
4.25E-09 4.25E-09 2.86E-09 2.86E-09
|
|
-7.6183E-02 -7.6183E-02 1.5293E-01 1.5293E-01 5.7428E-01 5.7428E-01
|
|
1.0245E+00 1.0245E+00 1.2543E+00 1.2543E+00 1.5880E+00 1.5880E+00
|
|
Non-SCF case, kpt 65 ( 0.50000 0.50000 1.00000), residuals and eigenvalues=
|
|
1.05E-14 1.18E-14 1.51E-14 1.20E-14 1.04E-14 1.79E-14 1.79E-14 1.45E-14
|
|
1.71E-14 1.84E-14 2.41E-13 1.48E-13
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
Non-SCF case, kpt 66 ( 0.47500 0.47500 0.95000), residuals and eigenvalues=
|
|
1.67E-09 8.09E-09 3.14E-09 7.91E-09 3.39E-09 1.77E-09 5.50E-09 9.45E-09
|
|
4.98E-09 3.01E-09 4.30E-09 9.33E-09
|
|
-7.6557E-02 -7.5866E-02 1.4764E-01 1.5854E-01 5.6826E-01 5.7985E-01
|
|
1.0235E+00 1.0258E+00 1.2480E+00 1.2610E+00 1.5734E+00 1.6036E+00
|
|
Non-SCF case, kpt 67 ( 0.45000 0.45000 0.90000), residuals and eigenvalues=
|
|
2.95E-09 7.32E-09 5.35E-09 3.95E-09 1.32E-09 1.85E-09 6.01E-09 4.16E-09
|
|
3.62E-09 4.73E-09 5.90E-09 2.78E-08
|
|
-7.4301E-02 -7.1239E-02 1.2294E-01 1.6298E-01 5.7244E-01 6.1544E-01
|
|
1.0108E+00 1.0199E+00 1.2195E+00 1.2672E+00 1.5238E+00 1.6223E+00
|
|
Non-SCF case, kpt 68 ( 0.42500 0.42500 0.85000), residuals and eigenvalues=
|
|
1.27E-09 3.16E-09 8.46E-09 1.33E-09 4.97E-09 1.96E-09 5.61E-10 3.23E-09
|
|
4.86E-09 4.46E-09 2.68E-09 1.45E-07
|
|
-7.1796E-02 -6.3539E-02 9.0604E-02 1.7027E-01 5.7937E-01 6.6681E-01
|
|
9.9079E-01 1.0108E+00 1.1801E+00 1.2764E+00 1.4664E+00 1.6419E+00
|
|
Non-SCF case, kpt 69 ( 0.40000 0.40000 0.80000), residuals and eigenvalues=
|
|
4.81E-09 9.16E-10 1.87E-09 3.96E-09 4.96E-09 3.47E-10 1.26E-09 9.12E-09
|
|
6.04E-09 8.24E-09 5.50E-09 5.95E-08
|
|
-7.2000E-02 -5.2784E-02 5.8953E-02 1.8032E-01 5.8899E-01 7.2795E-01
|
|
9.6500E-01 9.9942E-01 1.1356E+00 1.2875E+00 1.4089E+00 1.6539E+00
|
|
Non-SCF case, kpt 70 ( 0.37500 0.37500 0.75000), residuals and eigenvalues=
|
|
6.65E-10 2.37E-09 2.22E-09 9.62E-09 1.97E-09 3.93E-09 2.58E-09 2.23E-09
|
|
2.45E-09 6.49E-09 3.14E-09 6.12E-09
|
|
-8.0832E-02 -3.8998E-02 3.7294E-02 1.9294E-01 6.0120E-01 7.9437E-01
|
|
9.3512E-01 9.8653E-01 1.0897E+00 1.2989E+00 1.3543E+00 1.6548E+00
|
|
Non-SCF case, kpt 71 ( 0.35000 0.35000 0.70000), residuals and eigenvalues=
|
|
2.14E-09 2.18E-09 7.13E-10 5.23E-10 4.30E-09 1.62E-09 4.17E-09 3.00E-09
|
|
2.26E-09 2.13E-09 1.32E-09 4.75E-09
|
|
-1.0291E-01 -2.2214E-02 3.2169E-02 2.0791E-01 6.1581E-01 8.6179E-01
|
|
9.0267E-01 9.7285E-01 1.0455E+00 1.3040E+00 1.3092E+00 1.6470E+00
|
|
Non-SCF case, kpt 72 ( 0.32500 0.32500 0.65000), residuals and eigenvalues=
|
|
5.33E-09 4.40E-09 3.19E-09 1.19E-09 1.92E-09 5.83E-09 4.96E-09 5.60E-09
|
|
5.15E-09 6.37E-10 2.18E-09 7.00E-09
|
|
-1.3445E-01 -2.4700E-03 4.0892E-02 2.2490E-01 6.3254E-01 8.6893E-01
|
|
9.2093E-01 9.5902E-01 1.0103E+00 1.2588E+00 1.3170E+00 1.6355E+00
|
|
Non-SCF case, kpt 73 ( 0.30000 0.30000 0.60000), residuals and eigenvalues=
|
|
1.87E-09 3.44E-09 5.99E-09 8.19E-09 2.04E-09 3.78E-09 2.25E-09 2.07E-09
|
|
4.14E-09 7.05E-09 5.25E-09 2.68E-07
|
|
-1.6940E-01 2.0171E-02 5.8011E-02 2.4350E-01 6.5090E-01 8.3498E-01
|
|
9.3055E-01 9.4555E-01 1.0226E+00 1.2194E+00 1.3208E+00 1.6253E+00
|
|
Non-SCF case, kpt 74 ( 0.27500 0.27500 0.55000), residuals and eigenvalues=
|
|
9.96E-10 2.42E-09 4.22E-09 8.22E-10 7.19E-09 5.10E-09 5.64E-09 1.67E-09
|
|
8.22E-09 8.30E-09 4.49E-09 5.50E-07
|
|
-2.0437E-01 4.5648E-02 8.0479E-02 2.6324E-01 6.7011E-01 8.0175E-01
|
|
8.9796E-01 9.3309E-01 1.0717E+00 1.1866E+00 1.3196E+00 1.6202E+00
|
|
Non-SCF case, kpt 75 ( 0.25000 0.25000 0.50000), residuals and eigenvalues=
|
|
5.35E-10 1.18E-09 2.19E-09 2.45E-09 9.22E-09 9.40E-09 3.11E-09 1.67E-09
|
|
8.33E-09 8.17E-09 3.46E-09 5.22E-06
|
|
-2.3780E-01 7.3854E-02 1.0683E-01 2.8354E-01 6.8893E-01 7.6988E-01
|
|
8.6080E-01 9.2245E-01 1.1158E+00 1.1609E+00 1.3129E+00 1.6208E+00
|
|
Non-SCF case, kpt 76 ( 0.22500 0.22500 0.45000), residuals and eigenvalues=
|
|
5.11E-10 3.80E-09 9.78E-10 4.01E-09 7.53E-09 3.16E-10 3.15E-09 7.43E-10
|
|
5.00E-09 7.90E-10 2.88E-09 1.76E-04
|
|
-2.6890E-01 1.0468E-01 1.3628E-01 3.0376E-01 7.0547E-01 7.3996E-01
|
|
8.2456E-01 9.1478E-01 1.1430E+00 1.1468E+00 1.3009E+00 1.6222E+00
|
|
Non-SCF case, kpt 77 ( 0.20000 0.20000 0.40000), residuals and eigenvalues=
|
|
2.31E-09 2.32E-09 7.37E-09 3.93E-09 3.50E-09 4.87E-09 1.38E-09 3.54E-09
|
|
1.34E-09 2.23E-09 2.76E-09 1.59E-04
|
|
-2.9724E-01 1.3796E-01 1.6823E-01 3.2318E-01 7.1236E-01 7.1715E-01
|
|
7.9010E-01 9.1128E-01 1.1336E+00 1.1633E+00 1.2853E+00 1.6122E+00
|
|
Non-SCF case, kpt 78 ( 0.17500 0.17500 0.35000), residuals and eigenvalues=
|
|
1.29E-09 2.06E-09 6.79E-09 3.29E-09 2.57E-09 4.63E-10 6.25E-09 2.35E-09
|
|
9.10E-09 7.28E-09 1.61E-09 9.96E-05
|
|
-3.2256E-01 1.7345E-01 2.0216E-01 3.4114E-01 6.8741E-01 7.2144E-01
|
|
7.5763E-01 9.1257E-01 1.1333E+00 1.1675E+00 1.2691E+00 1.5839E+00
|
|
Non-SCF case, kpt 79 ( 0.15000 0.15000 0.30000), residuals and eigenvalues=
|
|
9.51E-09 1.00E-09 1.83E-09 2.37E-09 3.70E-09 5.64E-09 1.74E-09 1.64E-09
|
|
5.49E-09 1.32E-09 5.18E-09 1.77E-05
|
|
-3.4471E-01 2.1081E-01 2.3745E-01 3.5706E-01 6.6540E-01 7.1693E-01
|
|
7.2706E-01 9.1737E-01 1.1425E+00 1.1626E+00 1.2567E+00 1.5444E+00
|
|
Non-SCF case, kpt 80 ( 0.12500 0.12500 0.25000), residuals and eigenvalues=
|
|
6.61E-09 4.82E-10 1.21E-09 1.45E-09 4.85E-09 2.89E-09 7.00E-10 6.48E-10
|
|
2.70E-09 3.58E-09 6.00E-09 3.16E-05
|
|
-3.6358E-01 2.4955E-01 2.7333E-01 3.7052E-01 6.4649E-01 6.9826E-01
|
|
7.0395E-01 9.2258E-01 1.1519E+00 1.1616E+00 1.2532E+00 1.5041E+00
|
|
Non-SCF case, kpt 81 ( 0.10000 0.10000 0.20000), residuals and eigenvalues=
|
|
2.11E-09 4.78E-09 5.96E-09 6.31E-09 1.22E-09 2.12E-09 3.12E-09 6.69E-09
|
|
1.47E-09 8.87E-09 4.00E-09 9.12E-05
|
|
-3.7909E-01 2.8886E-01 3.0874E-01 3.8132E-01 6.3083E-01 6.7121E-01
|
|
6.8398E-01 9.2530E-01 1.1380E+00 1.1906E+00 1.2621E+00 1.4683E+00
|
|
Non-SCF case, kpt 82 ( 0.07500 0.07500 0.15000), residuals and eigenvalues=
|
|
4.73E-09 1.64E-09 1.82E-09 1.57E-09 4.00E-09 1.50E-09 9.50E-09 4.12E-09
|
|
3.12E-09 2.55E-09 1.59E-08 2.42E-04
|
|
-3.9119E-01 3.2732E-01 3.4213E-01 3.8946E-01 6.1855E-01 6.4623E-01
|
|
6.5924E-01 9.2480E-01 1.1235E+00 1.2291E+00 1.2844E+00 1.4395E+00
|
|
Non-SCF case, kpt 83 ( 0.05000 0.05000 0.10000), residuals and eigenvalues=
|
|
7.55E-09 7.58E-09 4.47E-09 4.28E-09 4.54E-09 4.91E-09 2.57E-09 6.66E-09
|
|
2.72E-09 2.51E-09 5.48E-08 4.09E-04
|
|
-3.9986E-01 3.6233E-01 3.7104E-01 3.9506E-01 6.0971E-01 6.2449E-01
|
|
6.3315E-01 9.2244E-01 1.1109E+00 1.2768E+00 1.3174E+00 1.4190E+00
|
|
Non-SCF case, kpt 84 ( 0.02500 0.02500 0.05000), residuals and eigenvalues=
|
|
3.83E-10 1.46E-09 6.19E-09 8.37E-09 4.81E-09 2.77E-09 2.95E-10 9.33E-09
|
|
1.26E-09 9.47E-09 4.56E-08 1.28E-04
|
|
-4.0507E-01 3.8895E-01 3.9170E-01 3.9835E-01 6.0439E-01 6.0865E-01
|
|
6.1150E-01 9.2014E-01 1.1023E+00 1.3329E+00 1.3568E+00 1.4066E+00
|
|
Non-SCF case, kpt 85 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.36E-15 7.49E-15 1.62E-14 8.30E-15 1.61E-14 1.28E-14 8.27E-15 1.03E-14
|
|
1.28E-14 9.47E-09 4.22E-06 3.31E-14
|
|
-4.0681E-01 3.9943E-01 3.9943E-01 3.9943E-01 6.0260E-01 6.0260E-01
|
|
6.0260E-01 9.1923E-01 1.0993E+00 1.3925E+00 1.3925E+00 1.4021E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 62, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.991E-09, diffor: 0.000E+00, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 33.223E-10; max= 99.913E-10
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS62_EIG
|
|
Eigenvalues (hartree) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.4583 0.0000 0.0000 (reduced coord)
|
|
-0.20096 -0.09127 0.29321 0.29321 0.70843 0.70843 0.74185 0.96702
|
|
1.19516 1.29724 1.34469 1.34469
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.4167 0.0000 0.0000 (reduced coord)
|
|
-0.23215 -0.05117 0.29666 0.29666 0.70803 0.70803 0.73925 0.96619
|
|
1.18491 1.30786 1.31699 1.31699
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.3750 0.0000 0.0000 (reduced coord)
|
|
-0.26362 -0.00497 0.30236 0.30236 0.70660 0.70660 0.73482 0.96426
|
|
1.17398 1.28440 1.28440 1.31881
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.3333 0.0000 0.0000 (reduced coord)
|
|
-0.29285 0.04456 0.31026 0.31026 0.70313 0.70313 0.72835 0.96070
|
|
1.16513 1.25499 1.25499 1.32638
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.2917 0.0000 0.0000 (reduced coord)
|
|
-0.31913 0.09634 0.32023 0.32023 0.69648 0.69648 0.71960 0.95540
|
|
1.15876 1.23360 1.23360 1.32981
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.34215 0.14960 0.33207 0.33207 0.68591 0.68591 0.70811 0.94864
|
|
1.15338 1.22307 1.22307 1.33090
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.2083 0.0000 0.0000 (reduced coord)
|
|
-0.36179 0.20345 0.34542 0.34542 0.67142 0.67142 0.69347 0.94124
|
|
1.14641 1.22472 1.22472 1.33380
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.1667 0.0000 0.0000 (reduced coord)
|
|
-0.37794 0.25665 0.35971 0.35971 0.65401 0.65401 0.67537 0.93406
|
|
1.13615 1.23859 1.23859 1.34235
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.1250 0.0000 0.0000 (reduced coord)
|
|
-0.39054 0.30738 0.37401 0.37401 0.63566 0.63566 0.65402 0.92786
|
|
1.12345 1.26392 1.26392 1.35757
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.0833 0.0000 0.0000 (reduced coord)
|
|
-0.39957 0.35250 0.38681 0.38681 0.61898 0.61898 0.63109 0.92314
|
|
1.11119 1.29954 1.29954 1.37695
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.0417 0.0000 0.0000 (reduced coord)
|
|
-0.40500 0.38623 0.39601 0.39601 0.60702 0.60702 0.61115 0.92022
|
|
1.10244 1.34421 1.34421 1.39459
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39254 1.40208
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0357 0.0357 (reduced coord)
|
|
-0.40504 0.39166 0.39166 0.39526 0.60120 0.61187 0.61187 0.92005
|
|
1.10241 1.31803 1.39479 1.40625
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0714 0.0714 (reduced coord)
|
|
-0.39972 0.37185 0.37185 0.38311 0.59708 0.63616 0.63616 0.92075
|
|
1.11150 1.24468 1.40151 1.41874
|
|
kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1071 0.1071 (reduced coord)
|
|
-0.39087 0.34595 0.34595 0.36379 0.59080 0.66944 0.66944 0.91582
|
|
1.12576 1.18552 1.41271 1.43943
|
|
kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1429 0.1429 (reduced coord)
|
|
-0.37851 0.31807 0.31807 0.33835 0.58310 0.70755 0.70755 0.89756
|
|
1.14401 1.14872 1.42839 1.46806
|
|
kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1786 0.1786 (reduced coord)
|
|
-0.36268 0.29040 0.29040 0.30776 0.57471 0.74806 0.74806 0.86323
|
|
1.13649 1.16481 1.44856 1.50409
|
|
kpt# 19, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2143 0.2143 (reduced coord)
|
|
-0.34340 0.26418 0.26418 0.27286 0.56639 0.78959 0.78959 0.81893
|
|
1.14178 1.18656 1.47322 1.54648
|
|
kpt# 20, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2500 0.2500 (reduced coord)
|
|
-0.32074 0.23439 0.24013 0.24013 0.55883 0.77230 0.83118 0.83118
|
|
1.15607 1.20780 1.50235 1.59288
|
|
kpt# 21, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2857 0.2857 (reduced coord)
|
|
-0.29478 0.19299 0.21870 0.21870 0.55259 0.72794 0.87201 0.87201
|
|
1.17387 1.22702 1.63752 1.63752
|
|
kpt# 22, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3214 0.3214 (reduced coord)
|
|
-0.26560 0.14937 0.20020 0.20020 0.54817 0.68804 0.91119 0.91119
|
|
1.19230 1.24303 1.66666 1.66666
|
|
kpt# 23, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3571 0.3571 (reduced coord)
|
|
-0.23334 0.10419 0.18484 0.18484 0.54597 0.65343 0.94756 0.94756
|
|
1.20976 1.25498 1.66578 1.66578
|
|
kpt# 24, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3929 0.3929 (reduced coord)
|
|
-0.19815 0.05822 0.17275 0.17275 0.54637 0.62427 0.97958 0.97958
|
|
1.22554 1.26235 1.64442 1.64442
|
|
kpt# 25, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4286 0.4286 (reduced coord)
|
|
-0.16025 0.01220 0.16406 0.16406 0.54975 0.60036 1.00520 1.00520
|
|
1.23922 1.26521 1.62001 1.62001
|
|
kpt# 26, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4643 0.4643 (reduced coord)
|
|
-0.11989 -0.03321 0.15881 0.15881 0.55646 0.58137 1.02199 1.02199
|
|
1.25042 1.26387 1.60221 1.60221
|
|
kpt# 27, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
kpt# 28, nband= 12, wtk= 1.00000, kpt= 0.0357 0.5000 0.5357 (reduced coord)
|
|
-0.07618 -0.07618 0.15293 0.15293 0.57428 0.57428 1.02450 1.02450
|
|
1.25435 1.25435 1.58800 1.58800
|
|
kpt# 29, nband= 12, wtk= 1.00000, kpt= 0.0714 0.5000 0.5714 (reduced coord)
|
|
-0.07259 -0.07259 0.14159 0.14159 0.59543 0.59543 1.01387 1.01387
|
|
1.24231 1.24231 1.57072 1.57072
|
|
kpt# 30, nband= 12, wtk= 1.00000, kpt= 0.1071 0.5000 0.6071 (reduced coord)
|
|
-0.06693 -0.06693 0.12563 0.12563 0.62770 0.62770 0.99476 0.99476
|
|
1.22617 1.22617 1.55289 1.55289
|
|
kpt# 31, nband= 12, wtk= 1.00000, kpt= 0.1429 0.5000 0.6429 (reduced coord)
|
|
-0.05979 -0.05979 0.10806 0.10806 0.66796 0.66796 0.96622 0.96622
|
|
1.21033 1.21033 1.53876 1.53876
|
|
kpt# 32, nband= 12, wtk= 1.00000, kpt= 0.1786 0.5000 0.6786 (reduced coord)
|
|
-0.05228 -0.05228 0.09188 0.09188 0.71289 0.71289 0.92941 0.92941
|
|
1.19812 1.19812 1.52917 1.52917
|
|
kpt# 33, nband= 12, wtk= 1.00000, kpt= 0.2143 0.5000 0.7143 (reduced coord)
|
|
-0.04620 -0.04620 0.08015 0.08015 0.75739 0.75739 0.88927 0.88927
|
|
1.19077 1.19077 1.52372 1.52372
|
|
kpt# 34, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-0.04379 -0.04379 0.07578 0.07578 0.78270 0.78270 0.86526 0.86526
|
|
1.18834 1.18834 1.52196 1.52196
|
|
kpt# 35, nband= 12, wtk= 1.00000, kpt= 0.2750 0.4750 0.7500 (reduced coord)
|
|
-0.05710 -0.03504 0.06227 0.09776 0.74556 0.79210 0.87511 0.88434
|
|
1.16394 1.21206 1.49229 1.55007
|
|
kpt# 36, nband= 12, wtk= 1.00000, kpt= 0.3000 0.4500 0.7500 (reduced coord)
|
|
-0.06747 -0.03433 0.05150 0.12873 0.69339 0.79534 0.89238 0.92016
|
|
1.13861 1.23598 1.45503 1.58207
|
|
kpt# 37, nband= 12, wtk= 1.00000, kpt= 0.3250 0.4250 0.7500 (reduced coord)
|
|
-0.07489 -0.03633 0.04365 0.16008 0.64646 0.79541 0.91216 0.95375
|
|
1.11493 1.25993 1.41383 1.61499
|
|
kpt# 38, nband= 12, wtk= 1.00000, kpt= 0.3500 0.4000 0.7500 (reduced coord)
|
|
-0.07935 -0.03826 0.03889 0.18390 0.61334 0.79471 0.92852 0.97775
|
|
1.09683 1.28396 1.37509 1.64290
|
|
kpt# 39, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-0.08083 -0.03900 0.03729 0.19294 0.60120 0.79437 0.93512 0.98653
|
|
1.08972 1.29889 1.35432 1.65480
|
|
kpt# 40, nband= 12, wtk= 1.00000, kpt= 0.3889 0.3889 0.7222 (reduced coord)
|
|
-0.09682 -0.03420 0.04383 0.20188 0.60991 0.83302 0.91374 0.97104
|
|
1.07165 1.30357 1.33031 1.64115
|
|
kpt# 41, nband= 12, wtk= 1.00000, kpt= 0.4028 0.4028 0.6944 (reduced coord)
|
|
-0.11584 -0.04461 0.07458 0.21312 0.62112 0.87225 0.88543 0.94100
|
|
1.06834 1.30561 1.31679 1.60303
|
|
kpt# 42, nband= 12, wtk= 1.00000, kpt= 0.4167 0.4167 0.6667 (reduced coord)
|
|
-0.13328 -0.05997 0.11426 0.22623 0.63467 0.85246 0.90290 0.90979
|
|
1.07547 1.30549 1.31260 1.54928
|
|
kpt# 43, nband= 12, wtk= 1.00000, kpt= 0.4306 0.4306 0.6389 (reduced coord)
|
|
-0.14837 -0.07492 0.15594 0.24058 0.65012 0.81760 0.86418 0.93967
|
|
1.09111 1.30372 1.31569 1.49227
|
|
kpt# 44, nband= 12, wtk= 1.00000, kpt= 0.4444 0.4444 0.6111 (reduced coord)
|
|
-0.16085 -0.08788 0.19660 0.25535 0.66670 0.78372 0.82633 0.95967
|
|
1.11525 1.30114 1.32376 1.44039
|
|
kpt# 45, nband= 12, wtk= 1.00000, kpt= 0.4583 0.4583 0.5833 (reduced coord)
|
|
-0.17063 -0.09827 0.23369 0.26938 0.68308 0.75351 0.79233 0.96879
|
|
1.14488 1.29832 1.33441 1.39902
|
|
kpt# 46, nband= 12, wtk= 1.00000, kpt= 0.4722 0.4722 0.5556 (reduced coord)
|
|
-0.17764 -0.10583 0.26425 0.28120 0.69712 0.72948 0.76506 0.97021
|
|
1.17317 1.29567 1.34511 1.37171
|
|
kpt# 47, nband= 12, wtk= 1.00000, kpt= 0.4861 0.4861 0.5278 (reduced coord)
|
|
-0.18185 -0.11042 0.28477 0.28921 0.70599 0.71390 0.74800 0.96837
|
|
1.19283 1.29347 1.35314 1.35903
|
|
kpt# 48, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
kpt# 49, nband= 12, wtk= 1.00000, kpt= 0.4750 0.5000 0.5250 (reduced coord)
|
|
-0.18174 -0.11029 0.28425 0.28893 0.70628 0.71372 0.74854 0.96846
|
|
1.19228 1.29353 1.35330 1.35892
|
|
kpt# 50, nband= 12, wtk= 1.00000, kpt= 0.4500 0.5000 0.5500 (reduced coord)
|
|
-0.17719 -0.10535 0.26287 0.27958 0.70106 0.72361 0.76955 0.97039
|
|
1.17074 1.29543 1.34909 1.36922
|
|
kpt# 51, nband= 12, wtk= 1.00000, kpt= 0.4250 0.5000 0.5750 (reduced coord)
|
|
-0.16962 -0.09719 0.23244 0.26421 0.69608 0.73273 0.80582 0.96938
|
|
1.13817 1.29552 1.34962 1.39112
|
|
kpt# 52, nband= 12, wtk= 1.00000, kpt= 0.4000 0.5000 0.6000 (reduced coord)
|
|
-0.15907 -0.08599 0.19726 0.24338 0.69426 0.74214 0.85001 0.96294
|
|
1.10078 1.29218 1.35685 1.42573
|
|
kpt# 53, nband= 12, wtk= 1.00000, kpt= 0.3750 0.5000 0.6250 (reduced coord)
|
|
-0.14560 -0.07207 0.16049 0.21807 0.69742 0.75280 0.89287 0.95085
|
|
1.06726 1.28523 1.37055 1.46962
|
|
kpt# 54, nband= 12, wtk= 1.00000, kpt= 0.3500 0.5000 0.6500 (reduced coord)
|
|
-0.12930 -0.05605 0.12456 0.18960 0.70622 0.76479 0.91804 0.93449
|
|
1.05350 1.27483 1.39037 1.51560
|
|
kpt# 55, nband= 12, wtk= 1.00000, kpt= 0.3250 0.5000 0.6750 (reduced coord)
|
|
-0.11035 -0.03948 0.09202 0.15945 0.72048 0.77753 0.91049 0.91564
|
|
1.07391 1.26061 1.41626 1.55238
|
|
kpt# 56, nband= 12, wtk= 1.00000, kpt= 0.3000 0.5000 0.7000 (reduced coord)
|
|
-0.08908 -0.02673 0.06777 0.12913 0.73942 0.78913 0.88647 0.89610
|
|
1.11244 1.24195 1.44802 1.56646
|
|
kpt# 57, nband= 12, wtk= 1.00000, kpt= 0.2750 0.5000 0.7250 (reduced coord)
|
|
-0.06624 -0.02740 0.06161 0.10034 0.76145 0.79373 0.86684 0.87801
|
|
1.15259 1.21813 1.48444 1.55322
|
|
kpt# 58, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-0.04379 -0.04379 0.07578 0.07578 0.78270 0.78270 0.86526 0.86526
|
|
1.18834 1.18834 1.52196 1.52196
|
|
kpt# 59, nband= 12, wtk= 1.00000, kpt= 0.2857 0.5000 0.7857 (reduced coord)
|
|
-0.04620 -0.04620 0.08015 0.08015 0.75739 0.75739 0.88927 0.88927
|
|
1.19077 1.19077 1.52372 1.52372
|
|
kpt# 60, nband= 12, wtk= 1.00000, kpt= 0.3214 0.5000 0.8214 (reduced coord)
|
|
-0.05228 -0.05228 0.09188 0.09188 0.71289 0.71289 0.92941 0.92941
|
|
1.19812 1.19812 1.52917 1.52917
|
|
kpt# 61, nband= 12, wtk= 1.00000, kpt= 0.3571 0.5000 0.8571 (reduced coord)
|
|
-0.05979 -0.05979 0.10806 0.10806 0.66796 0.66796 0.96622 0.96622
|
|
1.21033 1.21033 1.53876 1.53876
|
|
kpt# 62, nband= 12, wtk= 1.00000, kpt= 0.3929 0.5000 0.8929 (reduced coord)
|
|
-0.06693 -0.06693 0.12563 0.12563 0.62770 0.62770 0.99476 0.99476
|
|
1.22617 1.22617 1.55289 1.55289
|
|
kpt# 63, nband= 12, wtk= 1.00000, kpt= 0.4286 0.5000 0.9286 (reduced coord)
|
|
-0.07259 -0.07259 0.14159 0.14159 0.59543 0.59543 1.01387 1.01387
|
|
1.24231 1.24231 1.57072 1.57072
|
|
kpt# 64, nband= 12, wtk= 1.00000, kpt= 0.4643 0.5000 0.9643 (reduced coord)
|
|
-0.07618 -0.07618 0.15293 0.15293 0.57428 0.57428 1.02450 1.02450
|
|
1.25435 1.25435 1.58800 1.58800
|
|
kpt# 65, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 1.0000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
kpt# 66, nband= 12, wtk= 1.00000, kpt= 0.4750 0.4750 0.9500 (reduced coord)
|
|
-0.07656 -0.07587 0.14764 0.15854 0.56826 0.57985 1.02349 1.02580
|
|
1.24805 1.26096 1.57340 1.60359
|
|
kpt# 67, nband= 12, wtk= 1.00000, kpt= 0.4500 0.4500 0.9000 (reduced coord)
|
|
-0.07430 -0.07124 0.12294 0.16298 0.57244 0.61544 1.01078 1.01989
|
|
1.21949 1.26717 1.52379 1.62232
|
|
kpt# 68, nband= 12, wtk= 1.00000, kpt= 0.4250 0.4250 0.8500 (reduced coord)
|
|
-0.07180 -0.06354 0.09060 0.17027 0.57937 0.66681 0.99079 1.01080
|
|
1.18010 1.27644 1.46640 1.64195
|
|
kpt# 69, nband= 12, wtk= 1.00000, kpt= 0.4000 0.4000 0.8000 (reduced coord)
|
|
-0.07200 -0.05278 0.05895 0.18032 0.58899 0.72795 0.96500 0.99942
|
|
1.13562 1.28747 1.40894 1.65388
|
|
kpt# 70, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-0.08083 -0.03900 0.03729 0.19294 0.60120 0.79437 0.93512 0.98653
|
|
1.08972 1.29889 1.35432 1.65480
|
|
kpt# 71, nband= 12, wtk= 1.00000, kpt= 0.3500 0.3500 0.7000 (reduced coord)
|
|
-0.10291 -0.02221 0.03217 0.20791 0.61581 0.86179 0.90267 0.97285
|
|
1.04546 1.30398 1.30919 1.64697
|
|
kpt# 72, nband= 12, wtk= 1.00000, kpt= 0.3250 0.3250 0.6500 (reduced coord)
|
|
-0.13445 -0.00247 0.04089 0.22490 0.63254 0.86893 0.92093 0.95902
|
|
1.01027 1.25879 1.31699 1.63546
|
|
kpt# 73, nband= 12, wtk= 1.00000, kpt= 0.3000 0.3000 0.6000 (reduced coord)
|
|
-0.16940 0.02017 0.05801 0.24350 0.65090 0.83498 0.93055 0.94555
|
|
1.02261 1.21944 1.32081 1.62528
|
|
kpt# 74, nband= 12, wtk= 1.00000, kpt= 0.2750 0.2750 0.5500 (reduced coord)
|
|
-0.20437 0.04565 0.08048 0.26324 0.67011 0.80175 0.89796 0.93309
|
|
1.07169 1.18658 1.31962 1.62015
|
|
kpt# 75, nband= 12, wtk= 1.00000, kpt= 0.2500 0.2500 0.5000 (reduced coord)
|
|
-0.23780 0.07385 0.10683 0.28354 0.68893 0.76988 0.86080 0.92245
|
|
1.11584 1.16087 1.31286 1.62085
|
|
kpt# 76, nband= 12, wtk= 1.00000, kpt= 0.2250 0.2250 0.4500 (reduced coord)
|
|
-0.26890 0.10468 0.13628 0.30376 0.70547 0.73996 0.82456 0.91478
|
|
1.14298 1.14678 1.30091 1.62217
|
|
kpt# 77, nband= 12, wtk= 1.00000, kpt= 0.2000 0.2000 0.4000 (reduced coord)
|
|
-0.29724 0.13796 0.16823 0.32318 0.71236 0.71715 0.79010 0.91128
|
|
1.13357 1.16331 1.28531 1.61216
|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.1750 0.1750 0.3500 (reduced coord)
|
|
-0.32256 0.17345 0.20216 0.34114 0.68741 0.72144 0.75763 0.91257
|
|
1.13327 1.16751 1.26912 1.58394
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.1500 0.1500 0.3000 (reduced coord)
|
|
-0.34471 0.21081 0.23745 0.35706 0.66540 0.71693 0.72706 0.91737
|
|
1.14254 1.16264 1.25675 1.54436
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
|
|
-0.36358 0.24955 0.27333 0.37052 0.64649 0.69826 0.70395 0.92258
|
|
1.15186 1.16164 1.25317 1.50407
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.1000 0.1000 0.2000 (reduced coord)
|
|
-0.37909 0.28886 0.30874 0.38132 0.63083 0.67121 0.68398 0.92530
|
|
1.13797 1.19059 1.26214 1.46826
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.0750 0.0750 0.1500 (reduced coord)
|
|
-0.39119 0.32732 0.34213 0.38946 0.61855 0.64623 0.65924 0.92480
|
|
1.12350 1.22912 1.28437 1.43954
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.0500 0.0500 0.1000 (reduced coord)
|
|
-0.39986 0.36233 0.37104 0.39506 0.60971 0.62449 0.63315 0.92244
|
|
1.11090 1.27678 1.31743 1.41900
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.0250 0.0250 0.0500 (reduced coord)
|
|
-0.40507 0.38895 0.39170 0.39835 0.60439 0.60865 0.61150 0.92014
|
|
1.10233 1.33295 1.35678 1.40660
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39254 1.40208
|
|
Eigenvalues ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.4583 0.0000 0.0000 (reduced coord)
|
|
-5.46827 -2.48354 7.97868 7.97868 19.27732 19.27732 20.18676 26.31401
|
|
32.52204 35.29957 36.59097 36.59097
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.4167 0.0000 0.0000 (reduced coord)
|
|
-6.31705 -1.39230 8.07245 8.07245 19.26654 19.26654 20.11604 26.29138
|
|
32.24303 35.58874 35.83720 35.83720
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.3750 0.0000 0.0000 (reduced coord)
|
|
-7.17355 -0.13525 8.22771 8.22771 19.22746 19.22746 19.99547 26.23894
|
|
31.94572 34.95026 34.95026 35.88659
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.3333 0.0000 0.0000 (reduced coord)
|
|
-7.96894 1.21242 8.44248 8.44248 19.13304 19.13304 19.81954 26.14209
|
|
31.70473 34.15007 34.15007 36.09262
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.2917 0.0000 0.0000 (reduced coord)
|
|
-8.68385 2.62154 8.71402 8.71402 18.95228 18.95228 19.58119 25.99774
|
|
31.53146 33.56806 33.56806 36.18584
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-9.31049 4.07088 9.03609 9.03609 18.66445 18.66445 19.26862 25.81374
|
|
31.38508 33.28151 33.28151 36.21561
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.2083 0.0000 0.0000 (reduced coord)
|
|
-9.84474 5.53602 9.39943 9.39944 18.27017 18.27017 18.87038 25.61244
|
|
31.19534 33.32620 33.32620 36.29453
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.1667 0.0000 0.0000 (reduced coord)
|
|
-10.28417 6.98389 9.78822 9.78822 17.79660 17.79660 18.37775 25.41715
|
|
30.91615 33.70382 33.70382 36.52707
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.1250 0.0000 0.0000 (reduced coord)
|
|
-10.62722 8.36433 10.17739 10.17739 17.29731 17.29731 17.79690 25.24825
|
|
30.57075 34.39303 34.39303 36.94140
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.0833 0.0000 0.0000 (reduced coord)
|
|
-10.87290 9.59205 10.52552 10.52552 16.84341 16.84341 17.17275 25.11986
|
|
30.23709 35.36217 35.36217 37.46871
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.0417 0.0000 0.0000 (reduced coord)
|
|
-11.02056 10.50987 10.77591 10.77591 16.51780 16.51780 16.63020 25.04033
|
|
29.99901 36.57792 36.57792 37.94866
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
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================================================================================
|
|
== DATASET 63 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 63, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 61.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 61.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file teph_tdep_legacy_4o_DS61_WFK.nc
|
|
|
|
================================================================================
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS63_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.50000), residuals and eigenvalues=
|
|
1.17E-14 9.48E-15 1.42E-14 1.12E-14 1.29E-14 1.57E-14 1.49E-14 1.44E-14
|
|
1.57E-14 1.69E-14 1.36E-13 2.17E-13
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 63, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.473E-09, diffor: 0.000E+00, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.842E-11; max= 94.726E-10
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS63_EIG
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.5000 0.0000 0.5000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.5000 0.0000 0.5000 (reduced coord)
|
|
-2.10641 -2.10641 4.27386 4.27386 15.42526 15.42526 27.96965 27.96965
|
|
34.25294 34.25295 43.42299 43.42299
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 64 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 64, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 61.
|
|
|
|
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 63.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.5000 0.0000 0.5000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 1.93591
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
|
|
- 6.00000 4.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 4.35103316
|
|
--- l ekb(1:nproj) -->
|
|
0 6.431505 0.400560
|
|
1 -4.185684 -0.892924
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 2 ipert= 1
|
|
3) idir= 3 ipert= 1
|
|
4) idir= 1 ipert= 2
|
|
5) idir= 2 ipert= 2
|
|
6) idir= 3 ipert= 2
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 64, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 14.258430250661 -4.197E+02 3.813E+00 1.162E+04
|
|
ETOT 2 12.421234947896 -1.837E+00 1.193E-01 3.675E+03
|
|
ETOT 3 11.549933506859 -8.713E-01 1.015E-03 1.003E+02
|
|
ETOT 4 11.518347859830 -3.159E-02 6.951E-05 1.887E-01
|
|
ETOT 5 11.518308709837 -3.915E-05 2.387E-06 7.658E-04
|
|
ETOT 6 11.518308484350 -2.255E-07 2.634E-08 2.784E-05
|
|
ETOT 7 11.518308475146 -9.204E-09 9.943E-09 4.129E-07
|
|
|
|
At SCF step 7 max residual= 9.94E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.773E-10; max= 99.429E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.77100608E+02 eigvalue= -1.27128240E+01 local= -1.29692930E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.98783324E+02 Hartree= 5.27641203E+01 xc= -1.05365453E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.66160068E+01 enl0= 1.18922608E+02 enl1= -6.46137551E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.22459832E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730977E+01 fr.nonlo= 3.36992583E+02 Ewald= 4.53563294E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717694E+00 frxc 2 = 8.46330750E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1151830848E+02 Ha. Also 2DEtotal= 0.313429113335E+03 eV
|
|
(2DErelax= -4.2245983166E+02 Ha. 2DEnonrelax= 4.3397814013E+02 Ha)
|
|
( non-var. 2DEtotal : 1.1517702596E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 64, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 10.302142331312 -4.081E+02 1.399E+00 6.244E+03
|
|
ETOT 2 8.4646986559421 -1.837E+00 6.034E-03 5.933E+02
|
|
ETOT 3 8.2578929433059 -2.068E-01 1.634E-04 4.045E-01
|
|
ETOT 4 8.2577865380900 -1.064E-04 1.831E-05 2.314E-03
|
|
ETOT 5 8.2577860008525 -5.372E-07 7.184E-08 4.501E-04
|
|
ETOT 6 8.2577858854359 -1.154E-07 9.958E-09 1.499E-05
|
|
|
|
At SCF step 6 max residual= 9.96E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 47.390E-10; max= 99.582E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.73573450E+02 eigvalue= -1.20837962E+01 local= -1.27789410E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.67876413E+02 Hartree= 3.97427362E+01 xc= -1.05897760E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.90108575E+01 enl0= 1.18274865E+02 enl1= -6.52400428E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.10137914E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730947E+01 fr.nonlo= 3.36992584E+02 Ewald= 2.97738910E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717693E+00 frxc 2 = 8.46330738E+00
|
|
Resulting in :
|
|
2DEtotal= 0.8257785885E+01 Ha. Also 2DEtotal= 0.224705781562E+03 eV
|
|
(2DErelax= -4.1013791412E+02 Ha. 2DEnonrelax= 4.1839570001E+02 Ha)
|
|
( non-var. 2DEtotal : 8.2572793471E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 64, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 14.258577209440 -4.197E+02 2.245E+00 1.162E+04
|
|
ETOT 2 12.421202249889 -1.837E+00 1.946E-01 3.674E+03
|
|
ETOT 3 11.549913670967 -8.713E-01 6.430E-04 1.003E+02
|
|
ETOT 4 11.518305066262 -3.161E-02 7.259E-05 1.885E-01
|
|
ETOT 5 11.518265899043 -3.917E-05 2.467E-06 7.748E-04
|
|
ETOT 6 11.518265671480 -2.276E-07 2.796E-08 2.717E-05
|
|
ETOT 7 11.518265662487 -8.992E-09 9.696E-09 2.010E-07
|
|
|
|
At SCF step 7 max residual= 9.70E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 37.021E-10; max= 96.963E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.77157298E+02 eigvalue= -1.27122508E+01 local= -1.29717690E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.98783241E+02 Hartree= 5.27641242E+01 xc= -1.05365753E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.65833359E+01 enl0= 1.18922925E+02 enl1= -6.46137801E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.22459875E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730946E+01 fr.nonlo= 3.36992586E+02 Ewald= 4.53563294E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717692E+00 frxc 2 = 8.46330734E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1151826566E+02 Ha. Also 2DEtotal= 0.313427948343E+03 eV
|
|
(2DErelax= -4.2245987474E+02 Ha. 2DEnonrelax= 4.3397814040E+02 Ha)
|
|
( non-var. 2DEtotal : 1.1517619545E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 64, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 14.257103034693 -4.197E+02 3.374E+00 1.161E+04
|
|
ETOT 2 12.419277535905 -1.838E+00 2.238E-01 3.671E+03
|
|
ETOT 3 11.549262108655 -8.700E-01 6.595E-04 1.001E+02
|
|
ETOT 4 11.517698373670 -3.156E-02 7.054E-05 1.873E-01
|
|
ETOT 5 11.517659476988 -3.890E-05 4.141E-06 7.607E-04
|
|
ETOT 6 11.517659247024 -2.300E-07 2.003E-08 2.712E-05
|
|
ETOT 7 11.517659238092 -8.932E-09 9.976E-09 3.866E-07
|
|
|
|
At SCF step 7 max residual= 9.98E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 37.577E-10; max= 99.763E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.77094968E+02 eigvalue= -1.27094857E+01 local= -1.29691147E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.98783908E+02 Hartree= 5.27641987E+01 xc= -1.05366398E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.66170240E+01 enl0= 1.18922921E+02 enl1= -6.46138463E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.22460532E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730985E+01 fr.nonlo= 3.36992632E+02 Ewald= 4.53563294E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717665E+00 frxc 2 = 8.46330874E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1151765924E+02 Ha. Also 2DEtotal= 0.313411446696E+03 eV
|
|
(2DErelax= -4.2246053249E+02 Ha. 2DEnonrelax= 4.3397819173E+02 Ha)
|
|
( non-var. 2DEtotal : 1.1517006118E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 64, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 10.300763652552 -4.081E+02 1.399E+00 6.244E+03
|
|
ETOT 2 8.4633375638213 -1.837E+00 5.792E-03 5.933E+02
|
|
ETOT 3 8.2565508703026 -2.068E-01 1.587E-04 4.042E-01
|
|
ETOT 4 8.2564443822001 -1.065E-04 9.266E-06 1.718E-03
|
|
ETOT 5 8.2564438995958 -4.826E-07 4.324E-08 5.482E-05
|
|
ETOT 6 8.2564438897741 -9.822E-09 9.222E-09 1.699E-05
|
|
|
|
At SCF step 6 max residual= 9.22E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 35.115E-10; max= 92.222E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.73538896E+02 eigvalue= -1.20816470E+01 local= -1.27775682E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.67877742E+02 Hartree= 3.97431835E+01 xc= -1.05899517E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.90293969E+01 enl0= 1.18276186E+02 enl1= -6.52401941E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.10139300E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730990E+01 fr.nonlo= 3.36992622E+02 Ewald= 2.97738910E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717669E+00 frxc 2 = 8.46330892E+00
|
|
Resulting in :
|
|
2DEtotal= 0.8256443890E+01 Ha. Also 2DEtotal= 0.224669264003E+03 eV
|
|
(2DErelax= -4.1013930046E+02 Ha. 2DEnonrelax= 4.1839574435E+02 Ha)
|
|
( non-var. 2DEtotal : 8.2559027941E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 64, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 14.257980324813 -4.197E+02 2.517E+00 1.161E+04
|
|
ETOT 2 12.420454635252 -1.838E+00 2.689E-01 3.671E+03
|
|
ETOT 3 11.550180524107 -8.703E-01 7.243E-04 1.003E+02
|
|
ETOT 4 11.518575876765 -3.160E-02 6.640E-05 1.892E-01
|
|
ETOT 5 11.518536582839 -3.929E-05 4.886E-06 7.768E-04
|
|
ETOT 6 11.518536351757 -2.311E-07 2.014E-08 2.732E-05
|
|
ETOT 7 11.518536342733 -9.024E-09 9.547E-09 2.142E-07
|
|
|
|
At SCF step 7 max residual= 9.55E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 35.430E-10; max= 95.468E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.77165263E+02 eigvalue= -1.27112722E+01 local= -1.29720769E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.98782970E+02 Hartree= 5.27639430E+01 xc= -1.05365478E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.65775700E+01 enl0= 1.18922692E+02 enl1= -6.46137560E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.22459650E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22731006E+01 fr.nonlo= 3.36992624E+02 Ewald= 4.53563294E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717668E+00 frxc 2 = 8.46330891E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1151853634E+02 Ha. Also 2DEtotal= 0.313435313927E+03 eV
|
|
(2DErelax= -4.2245965011E+02 Ha. 2DEnonrelax= 4.3397818645E+02 Ha)
|
|
( non-var. 2DEtotal : 1.1517921775E+01 Ha)
|
|
|
|
Components of the Sternheimer part only of the second-order derivatives of the electronic energy,
|
|
EIGR2D, in Ha unit.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -2.1979375231E+00 0.0000000000E+00
|
|
1 1 2 1 -1.1283931307E+00 2.8935825763E-07
|
|
1 1 3 1 -1.0695442383E+00 8.0458873674E-07
|
|
2 1 1 1 -1.1283931307E+00 -2.8935825758E-07
|
|
2 1 2 1 -2.2567867216E+00 0.0000000000E+00
|
|
2 1 3 1 -1.1283932958E+00 -4.0864037480E-07
|
|
3 1 1 1 -1.0695442383E+00 -8.0458873666E-07
|
|
3 1 2 1 -1.1283932958E+00 4.0864037487E-07
|
|
3 1 3 1 -2.1979376450E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 11.5177025879 0.0000000000
|
|
1 1 2 1 4.1287381977 0.0000674321
|
|
1 1 3 1 7.3893742301 0.0003652291
|
|
1 1 1 2 -0.0002975145 0.0006327598
|
|
1 1 2 2 -2.2067680360 0.0003175559
|
|
1 1 3 2 -2.2070207869 -0.0002521195
|
|
|
|
2 1 1 1 4.1284616388 -0.0001333557
|
|
2 1 2 1 8.2572793382 0.0000000000
|
|
2 1 3 1 4.1285333442 -0.0002862978
|
|
2 1 1 2 -2.2072787835 -0.0000469564
|
|
2 1 2 2 -4.4139682441 -0.0004499291
|
|
2 1 3 2 -2.2070516676 -0.0002239690
|
|
|
|
3 1 1 1 7.3894170040 -0.0003666031
|
|
3 1 2 1 4.1287844466 0.0002205791
|
|
3 1 3 1 11.5176195375 0.0000000000
|
|
3 1 1 2 -2.2070846442 -0.0000795880
|
|
3 1 2 2 -2.2069357499 0.0002764412
|
|
3 1 3 2 -0.0001405320 0.0002267366
|
|
|
|
1 2 1 1 -0.0003161802 -0.0006243752
|
|
1 2 2 1 -2.2075908581 0.0000872748
|
|
1 2 3 1 -2.2071494118 0.0000824123
|
|
1 2 1 2 11.5170061105 0.0000000000
|
|
1 2 2 2 4.1277356245 -0.0003113354
|
|
1 2 3 2 7.3891334005 -0.0000407503
|
|
|
|
2 2 1 1 -2.2067638964 -0.0001404629
|
|
2 2 2 1 -4.4138625273 0.0004506127
|
|
2 2 3 1 -2.2069429949 -0.0000989007
|
|
2 2 1 2 4.1275388700 0.0001286176
|
|
2 2 2 2 8.2559027852 0.0000000000
|
|
2 2 3 2 4.1282266923 0.0001937432
|
|
|
|
3 2 1 1 -2.2069722871 0.0002561438
|
|
3 2 2 1 -2.2073401856 0.0002668035
|
|
3 2 3 1 -0.0001239638 -0.0002282255
|
|
3 2 1 2 7.3890668359 0.0000396743
|
|
3 2 2 2 4.1283668458 -0.0003759261
|
|
3 2 3 2 11.5179217670 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.3706362145 0.0000000354
|
|
1 1 2 1 -0.0000083240 -0.0000292810
|
|
1 1 3 1 0.0000162267 0.0000068390
|
|
1 1 1 2 -0.0000054192 0.0000117414
|
|
1 1 2 2 -0.0000022751 -0.0000003001
|
|
1 1 3 2 -0.1981350381 -0.0000337833
|
|
|
|
2 1 1 1 0.0000010274 0.0000263218
|
|
2 1 2 1 0.6633702270 0.0000029237
|
|
2 1 3 1 0.0000098941 -0.0000133937
|
|
2 1 1 2 0.0000057946 0.0000144176
|
|
2 1 2 2 -0.0000107166 -0.0000055035
|
|
2 1 3 2 0.0000060763 0.0000324419
|
|
|
|
3 1 1 1 0.0000173694 -0.0000069007
|
|
3 1 2 1 -0.0000044401 0.0000104437
|
|
3 1 3 1 0.3706309198 0.0000000262
|
|
3 1 1 2 -0.1981173151 -0.0000398834
|
|
3 1 2 2 -0.0000139836 0.0000083352
|
|
3 1 3 2 -0.0000080857 0.0000215327
|
|
|
|
1 2 1 1 -0.0000024553 -0.0000116585
|
|
1 2 2 1 0.0000061565 -0.0000067247
|
|
1 2 3 1 -0.1981144763 0.0000399441
|
|
1 2 1 2 0.3706366922 0.0000000362
|
|
1 2 2 2 0.0000018100 0.0000104897
|
|
1 2 3 2 -0.0000197833 -0.0000029355
|
|
|
|
2 2 1 1 -0.0000196233 0.0000018925
|
|
2 2 2 1 0.0000047932 -0.0000039983
|
|
2 2 3 1 -0.0000283400 -0.0000062257
|
|
2 2 1 2 0.0000110891 -0.0000186915
|
|
2 2 2 2 0.6633766863 0.0000081656
|
|
2 2 3 2 -0.0000021257 -0.0000121581
|
|
|
|
3 2 1 1 -0.1981337677 0.0000337511
|
|
3 2 2 1 0.0000008297 -0.0000242467
|
|
3 2 3 1 -0.0000056681 -0.0000215828
|
|
3 2 1 2 -0.0000172426 0.0000028872
|
|
3 2 2 2 -0.0000079697 0.0000039803
|
|
3 2 3 2 0.3705774834 0.0000000121
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.50000
|
|
Phonon energies in Hartree :
|
|
2.806656E-03 2.807039E-03 5.096651E-03 5.096755E-03 5.504374E-03
|
|
5.504411E-03
|
|
Phonon energies in meV :
|
|
- 7.637299E+01 7.638343E+01 1.386869E+02 1.386898E+02 1.497816E+02
|
|
- 1.497826E+02
|
|
Phonon frequencies in cm-1 :
|
|
- 6.159897E+02 6.160740E+02 1.118586E+03 1.118608E+03 1.208071E+03
|
|
- 1.208079E+03
|
|
Phonon frequencies in Thz :
|
|
- 1.846691E+01 1.846943E+01 3.353435E+01 3.353504E+01 3.621704E+01
|
|
- 3.621729E+01
|
|
Phonon energies in Kelvin :
|
|
- 8.862707E+02 8.863919E+02 1.609393E+03 1.609426E+03 1.738142E+03
|
|
- 1.738153E+03
|
|
Components of second-order derivatives of the electronic energy, EIGR2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -4.0429580120E+00 0.0000000000E+00
|
|
1 1 2 1 -1.6259595091E+00 1.0165690737E-05
|
|
1 1 3 1 -2.4169861663E+00 1.4644034647E-05
|
|
2 1 1 1 -1.6259595091E+00 -1.0165690737E-05
|
|
2 1 2 1 -3.2519583921E+00 0.0000000000E+00
|
|
2 1 3 1 -1.6259635993E+00 -1.4845446090E-05
|
|
3 1 1 1 -2.4169861663E+00 -1.4644034647E-05
|
|
3 1 2 1 -1.6259635993E+00 1.4845446090E-05
|
|
3 1 3 1 -4.0429634030E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
|
|
================================================================================
|
|
|
|
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
|
|
Warning : the total shift must be computed through anaddb,
|
|
here, only the contribution of one q point is printed.
|
|
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
|
|
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39271 1.40208
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
|
|
29.91320 37.89256 37.89763 38.15260
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.00508 -0.06833 -0.05362 -0.06676 -0.03544 -0.03544 -0.03544 -0.03531
|
|
0.02368 0.01324 0.02502 0.00601
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.13837 -1.85935 -1.45919 -1.81660 -0.96437 -0.96437 -0.96437 -0.96083
|
|
0.64430 0.36021 0.68085 0.16349
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 65 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 65, }
|
|
dimensions: {natom: 2, nkpt: 85, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 804, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 62.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 61.
|
|
|
|
mkfilename : get1den/=0, take file _DEN from output of DATASET 64.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
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- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
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- 6.00000 4.00000 171101 znucl, zion, pspdat
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8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
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nproj 2 2
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extension_switch 1
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pspatm : epsatm= 4.35103316
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--- l ekb(1:nproj) -->
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0 6.431505 0.400560
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1 -4.185684 -0.892924
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pspatm: atomic psp has been read and splines computed
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--------------------------------------------------------------------------------
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-inwffil : will read wavefunctions from disk file teph_tdep_legacy_4o_DS62_WFK.nc
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================================================================================
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prteigrs : about to open file teph_tdep_legacy_4o_DS65_EIG
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Non-SCF case, kpt 1 ( 1.00000 0.00000 0.50000), residuals and eigenvalues=
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8.20E-03 1.39E-01 1.48E-01 3.44E-02 3.27E-02 1.37E-01 1.25E-01 9.50E-02
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4.20E-02 9.21E-02 4.02E-02 3.91E-02
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-1.8158E-01 -1.1029E-01 2.9251E-01 2.9939E-01 7.1659E-01 7.2057E-01
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7.4627E-01 9.7413E-01 1.2029E+00 1.2932E+00 1.3609E+00 1.3673E+00
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prteigrs : nnsclo,ikpt= 1 1 max resid (excl. the buffer)= 1.47640E-01
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Non-SCF case, kpt 2 ( 0.95833 0.00000 0.50000), residuals and eigenvalues=
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6.76E-03 1.18E-01 1.24E-01 3.25E-02 3.11E-02 1.22E-01 1.04E-01 8.31E-02
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3.70E-02 8.67E-02 3.47E-02 3.18E-02
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-1.8330E-01 -1.0596E-01 2.8706E-01 2.9313E-01 7.1023E-01 7.2482E-01
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7.5061E-01 9.7451E-01 1.1944E+00 1.2943E+00 1.3577E+00 1.3644E+00
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prteigrs : nnsclo,ikpt= 1 2 max resid (excl. the buffer)= 1.23936E-01
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Non-SCF case, kpt 3 ( 0.91667 0.00000 0.50000), residuals and eigenvalues=
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5.61E-03 1.00E-01 1.03E-01 3.68E-02 3.57E-02 1.10E-01 8.51E-02 7.68E-02
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3.37E-02 8.64E-02 3.14E-02 2.63E-02
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-1.8568E-01 -9.4102E-02 2.7061E-01 2.8067E-01 6.9818E-01 7.4289E-01
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7.6646E-01 9.7276E-01 1.1733E+00 1.2942E+00 1.3611E+00 1.3693E+00
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prteigrs : nnsclo,ikpt= 1 3 max resid (excl. the buffer)= 1.09918E-01
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Non-SCF case, kpt 4 ( 0.87500 0.00000 0.50000), residuals and eigenvalues=
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4.69E-03 8.61E-02 8.58E-02 4.84E-02 4.66E-02 1.04E-01 6.98E-02 7.71E-02
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3.21E-02 9.41E-02 3.02E-02 2.29E-02
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-1.8725E-01 -7.6641E-02 2.4434E-01 2.6540E-01 6.8267E-01 7.6990E-01
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7.9298E-01 9.5932E-01 1.1495E+00 1.2906E+00 1.3739E+00 1.3900E+00
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prteigrs : nnsclo,ikpt= 1 4 max resid (excl. the buffer)= 1.04006E-01
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Non-SCF case, kpt 5 ( 0.83333 0.00000 0.50000), residuals and eigenvalues=
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3.98E-03 7.56E-02 7.13E-02 6.67E-02 6.41E-02 1.05E-01 5.84E-02 8.47E-02
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3.22E-02 1.11E-01 3.10E-02 2.19E-02
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-1.8684E-01 -5.5197E-02 2.1225E-01 2.4863E-01 6.6568E-01 8.0315E-01
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8.2680E-01 9.2636E-01 1.1364E+00 1.2868E+00 1.3867E+00 1.4321E+00
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prteigrs : nnsclo,ikpt= 1 5 max resid (excl. the buffer)= 1.10991E-01
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Non-SCF case, kpt 6 ( 0.79167 0.00000 0.50000), residuals and eigenvalues=
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3.45E-03 6.87E-02 6.03E-02 9.17E-02 8.81E-02 1.13E-01 5.10E-02 9.95E-02
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3.41E-02 1.37E-01 3.40E-02 2.35E-02
|
|
-1.8380E-01 -3.1106E-02 1.7766E-01 2.3177E-01 6.4897E-01 8.4039E-01
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8.6357E-01 8.7780E-01 1.1369E+00 1.2839E+00 1.4034E+00 1.4865E+00
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prteigrs : nnsclo,ikpt= 1 6 max resid (excl. the buffer)= 1.37099E-01
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Non-SCF case, kpt 7 ( 0.75000 0.00000 0.50000), residuals and eigenvalues=
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3.14E-03 6.53E-02 5.17E-02 1.23E-01 1.19E-01 1.28E-01 4.77E-02 1.22E-01
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3.76E-02 1.72E-01 3.93E-02 2.72E-02
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-1.7779E-01 -6.2316E-03 1.4380E-01 2.1588E-01 6.3369E-01 8.1901E-01
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8.7971E-01 9.0351E-01 1.1467E+00 1.2820E+00 1.4254E+00 1.5475E+00
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prteigrs : nnsclo,ikpt= 1 7 max resid (excl. the buffer)= 1.71692E-01
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Non-SCF case, kpt 8 ( 0.70833 0.00000 0.50000), residuals and eigenvalues=
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3.06E-03 6.62E-02 4.60E-02 1.61E-01 1.55E-01 1.50E-01 4.84E-02 1.51E-01
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4.27E-02 2.14E-01 4.68E-02 3.19E-02
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|
-1.6865E-01 1.5229E-02 1.1562E-01 2.0171E-01 6.2051E-01 7.6068E-01
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9.1871E-01 9.4021E-01 1.1630E+00 1.2811E+00 1.4537E+00 1.6082E+00
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prteigrs : nnsclo,ikpt= 1 8 max resid (excl. the buffer)= 2.13610E-01
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Non-SCF case, kpt 9 ( 0.66667 0.00000 0.50000), residuals and eigenvalues=
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3.30E-03 7.00E-02 4.32E-02 2.05E-01 1.97E-01 1.76E-01 5.27E-02 1.87E-01
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4.88E-02 2.61E-01 5.64E-02 3.58E-02
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|
-1.5631E-01 2.2104E-02 1.0449E-01 1.8970E-01 6.0991E-01 7.0570E-01
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9.5527E-01 9.7271E-01 1.1850E+00 1.2810E+00 1.4893E+00 1.6595E+00
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prteigrs : nnsclo,ikpt= 1 9 max resid (excl. the buffer)= 2.61365E-01
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Non-SCF case, kpt 10 ( 0.62500 0.00000 0.50000), residuals and eigenvalues=
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3.91E-03 7.75E-02 4.33E-02 2.55E-01 2.44E-01 2.07E-01 6.02E-02 2.30E-01
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5.56E-02 3.13E-01 6.79E-02 3.70E-02
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-1.4075E-01 7.5989E-03 1.1655E-01 1.8015E-01 6.0263E-01 6.5796E-01
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9.8701E-01 9.9887E-01 1.2123E+00 1.2817E+00 1.5307E+00 1.6947E+00
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prteigrs : nnsclo,ikpt= 1 10 max resid (excl. the buffer)= 3.13298E-01
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Non-SCF case, kpt 11 ( 0.58333 0.00000 0.50000), residuals and eigenvalues=
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5.02E-03 8.84E-02 4.62E-02 3.09E-01 2.95E-01 2.39E-01 7.04E-02 2.79E-01
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6.29E-02 3.67E-01 8.14E-02 3.56E-02
|
|
-1.2199E-01 -1.5415E-02 1.3738E-01 1.7326E-01 5.9897E-01 6.2135E-01
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|
1.0117E+00 1.0177E+00 1.2427E+00 1.2826E+00 1.5703E+00 1.7188E+00
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prteigrs : nnsclo,ikpt= 1 11 max resid (excl. the buffer)= 3.67447E-01
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Non-SCF case, kpt 12 ( 0.54167 0.00000 0.50000), residuals and eigenvalues=
|
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6.74E-03 1.03E-01 5.20E-02 3.69E-01 3.49E-01 2.69E-01 8.27E-02 3.34E-01
|
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7.05E-02 4.22E-01 9.69E-02 3.53E-02
|
|
-1.0003E-01 -3.8815E-02 1.5646E-01 1.6934E-01 5.9118E-01 6.0673E-01
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|
1.0279E+00 1.0292E+00 1.2690E+00 1.2850E+00 1.5937E+00 1.7511E+00
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prteigrs : nnsclo,ikpt= 1 12 max resid (excl. the buffer)= 4.21758E-01
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Non-SCF case, kpt 13 ( 0.50000 0.00000 0.50000), residuals and eigenvalues=
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9.25E-03 1.21E-01 5.88E-02 4.32E-01 4.04E-01 2.93E-01 9.72E-02 3.95E-01
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7.89E-02 4.75E-01 1.15E-01 4.05E-02
|
|
-7.4935E-02 -6.0115E-02 1.6812E-01 1.6945E-01 5.8091E-01 6.1433E-01
|
|
1.0337E+00 1.0356E+00 1.2743E+00 1.2991E+00 1.6002E+00 1.7981E+00
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prteigrs : nnsclo,ikpt= 1 13 max resid (excl. the buffer)= 4.74771E-01
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Non-SCF case, kpt 14 ( 0.50000 0.03571 0.53571), residuals and eigenvalues=
|
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7.74E-03 9.62E-02 4.76E-02 3.92E-01 3.88E-01 2.54E-01 7.79E-02 3.30E-01
|
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7.64E-02 3.99E-01 8.24E-02 4.03E-02
|
|
-7.4616E-02 -6.2899E-02 1.6012E-01 1.6045E-01 5.8852E-01 6.1536E-01
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1.0285E+00 1.0298E+00 1.2651E+00 1.2786E+00 1.5914E+00 1.7320E+00
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prteigrs : nnsclo,ikpt= 1 14 max resid (excl. the buffer)= 3.99073E-01
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Non-SCF case, kpt 15 ( 0.50000 0.07143 0.57143), residuals and eigenvalues=
|
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6.89E-03 8.31E-02 4.09E-02 3.36E-01 3.33E-01 2.19E-01 6.51E-02 2.78E-01
|
|
6.12E-02 3.43E-01 6.93E-02 3.05E-02
|
|
-7.1450E-02 -6.2219E-02 1.4482E-01 1.4525E-01 6.0818E-01 6.2979E-01
|
|
1.0151E+00 1.0165E+00 1.2540E+00 1.2588E+00 1.5730E+00 1.6748E+00
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prteigrs : nnsclo,ikpt= 1 15 max resid (excl. the buffer)= 3.42556E-01
|
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Non-SCF case, kpt 16 ( 0.50000 0.10714 0.60714), residuals and eigenvalues=
|
|
5.75E-03 6.46E-02 3.13E-02 2.94E-01 2.99E-01 1.80E-01 3.42E-02 2.27E-01
|
|
7.04E-02 2.82E-01 4.90E-02 2.87E-02
|
|
-6.6229E-02 -5.9708E-02 1.2767E-01 1.2793E-01 6.3960E-01 6.5630E-01
|
|
9.9516E-01 9.9680E-01 1.2340E+00 1.2358E+00 1.5549E+00 1.6258E+00
|
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prteigrs : nnsclo,ikpt= 1 16 max resid (excl. the buffer)= 2.99417E-01
|
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Non-SCF case, kpt 17 ( 0.50000 0.14286 0.64286), residuals and eigenvalues=
|
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5.31E-03 4.96E-02 2.32E-02 2.51E-01 2.61E-01 1.43E-01 1.80E-03 1.82E-01
|
|
8.19E-02 2.31E-01 3.80E-02 2.61E-02
|
|
-5.9416E-02 -5.5105E-02 1.0940E-01 1.0955E-01 6.7845E-01 6.8981E-01
|
|
9.6631E-01 9.6772E-01 1.2158E+00 1.2164E+00 1.5403E+00 1.5881E+00
|
|
prteigrs : nnsclo,ikpt= 1 17 max resid (excl. the buffer)= 2.61133E-01
|
|
Non-SCF case, kpt 18 ( 0.50000 0.17857 0.67857), residuals and eigenvalues=
|
|
6.13E-03 3.75E-02 1.61E-02 2.09E-01 2.17E-01 7.72E-03 1.08E-01 1.41E-01
|
|
5.89E-02 1.87E-01 3.09E-02 2.25E-02
|
|
-5.2101E-02 -4.9410E-02 9.2821E-02 9.2856E-02 7.2158E-01 7.2906E-01
|
|
9.2959E-01 9.3036E-01 1.2014E+00 1.2022E+00 1.5302E+00 1.5611E+00
|
|
prteigrs : nnsclo,ikpt= 1 18 max resid (excl. the buffer)= 2.17429E-01
|
|
Non-SCF case, kpt 19 ( 0.50000 0.21429 0.71429), residuals and eigenvalues=
|
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5.68E-03 3.01E-02 1.22E-02 1.65E-01 1.71E-01 3.92E-03 8.19E-02 1.10E-01
|
|
4.35E-02 1.50E-01 2.34E-02 1.42E-02
|
|
-4.6013E-02 -4.3985E-02 8.0497E-02 8.0584E-02 7.6408E-01 7.6799E-01
|
|
8.8963E-01 8.9058E-01 1.1931E+00 1.1934E+00 1.5243E+00 1.5441E+00
|
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prteigrs : nnsclo,ikpt= 1 19 max resid (excl. the buffer)= 1.70910E-01
|
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Non-SCF case, kpt 20 ( 0.50000 0.25000 0.75000), residuals and eigenvalues=
|
|
6.30E-03 2.16E-02 6.48E-03 1.29E-01 1.33E-01 3.78E-03 5.68E-02 7.96E-02
|
|
3.02E-02 2.47E-02 1.11E-01 1.08E-02
|
|
-4.3703E-02 -4.2172E-02 7.6023E-02 7.6090E-02 7.8683E-01 7.8808E-01
|
|
8.6813E-01 8.6916E-01 1.1886E+00 1.1893E+00 1.5222E+00 1.5317E+00
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prteigrs : nnsclo,ikpt= 1 20 max resid (excl. the buffer)= 1.33315E-01
|
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Non-SCF case, kpt 21 ( 0.50000 0.28571 0.78571), residuals and eigenvalues=
|
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6.24E-03 1.51E-02 2.98E-03 9.60E-02 9.92E-02 3.17E-03 3.68E-02 5.41E-02
|
|
2.04E-02 2.19E-02 8.18E-02 7.54E-03
|
|
-4.6149E-02 -4.5426E-02 8.0314E-02 8.0360E-02 7.5825E-01 7.5879E-01
|
|
8.9295E-01 8.9341E-01 1.1910E+00 1.1912E+00 1.5239E+00 1.5284E+00
|
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prteigrs : nnsclo,ikpt= 1 21 max resid (excl. the buffer)= 9.91895E-02
|
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Non-SCF case, kpt 22 ( 0.50000 0.32143 0.82143), residuals and eigenvalues=
|
|
4.74E-03 1.08E-02 2.09E-03 6.64E-02 6.87E-02 1.98E-03 2.33E-02 3.61E-02
|
|
1.24E-02 1.68E-02 5.81E-02 3.84E-03
|
|
-5.2217E-02 -5.1873E-02 9.1921E-02 9.2038E-02 7.1292E-01 7.1324E-01
|
|
9.3172E-01 9.3188E-01 1.1983E+00 1.1988E+00 1.5293E+00 1.5312E+00
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prteigrs : nnsclo,ikpt= 1 22 max resid (excl. the buffer)= 6.87111E-02
|
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Non-SCF case, kpt 23 ( 0.50000 0.35714 0.85714), residuals and eigenvalues=
|
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3.20E-03 6.64E-03 6.18E-04 4.29E-02 4.44E-02 9.69E-04 1.27E-02 2.04E-02
|
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7.00E-03 1.29E-02 3.72E-02 2.69E-03
|
|
-5.9775E-02 -5.9647E-02 1.0808E-01 1.0813E-01 6.6797E-01 6.6809E-01
|
|
9.6714E-01 9.6722E-01 1.2104E+00 1.2108E+00 1.5388E+00 1.5393E+00
|
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prteigrs : nnsclo,ikpt= 1 23 max resid (excl. the buffer)= 4.43528E-02
|
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Non-SCF case, kpt 24 ( 0.50000 0.39286 0.89286), residuals and eigenvalues=
|
|
1.88E-03 3.75E-03 2.31E-04 2.43E-02 2.51E-02 5.50E-04 6.13E-03 8.28E-03
|
|
3.61E-03 9.39E-03 2.07E-02 1.03E-03
|
|
-6.6921E-02 -6.6885E-02 1.2564E-01 1.2565E-01 6.2771E-01 6.2774E-01
|
|
9.9500E-01 9.9504E-01 1.2262E+00 1.2265E+00 1.5529E+00 1.5530E+00
|
|
prteigrs : nnsclo,ikpt= 1 24 max resid (excl. the buffer)= 2.51078E-02
|
|
Non-SCF case, kpt 25 ( 0.50000 0.42857 0.92857), residuals and eigenvalues=
|
|
1.01E-03 1.83E-03 9.12E-04 1.09E-02 1.12E-02 1.11E-03 2.41E-03 1.82E-03
|
|
1.90E-03 5.60E-03 9.17E-03 1.74E-03
|
|
-7.2575E-02 -7.2574E-02 1.4159E-01 1.4159E-01 5.9545E-01 5.9545E-01
|
|
1.0139E+00 1.0139E+00 1.2424E+00 1.2425E+00 1.5707E+00 1.5708E+00
|
|
prteigrs : nnsclo,ikpt= 1 25 max resid (excl. the buffer)= 1.12360E-02
|
|
Non-SCF case, kpt 26 ( 0.50000 0.46429 0.96429), residuals and eigenvalues=
|
|
2.89E-04 4.81E-04 3.98E-04 2.71E-03 2.81E-03 4.51E-04 5.64E-04 4.06E-04
|
|
5.09E-04 1.49E-03 2.42E-03 4.92E-04
|
|
-7.6181E-02 -7.6180E-02 1.5293E-01 1.5293E-01 5.7428E-01 5.7428E-01
|
|
1.0245E+00 1.0245E+00 1.2544E+00 1.2544E+00 1.5880E+00 1.5880E+00
|
|
prteigrs : nnsclo,ikpt= 1 26 max resid (excl. the buffer)= 2.81244E-03
|
|
Non-SCF case, kpt 27 ( 0.50000 0.50000 1.00000), residuals and eigenvalues=
|
|
5.34E-15 5.92E-15 8.44E-15 8.27E-15 8.27E-15 1.07E-14 1.19E-14 1.25E-14
|
|
1.36E-14 1.38E-14 1.47E-13 2.38E-13
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
Non-SCF case, kpt 28 ( 0.53571 0.50000 1.03571), residuals and eigenvalues=
|
|
5.92E-09 5.92E-09 1.89E-09 1.89E-09 6.98E-09 6.98E-09 1.50E-09 1.50E-09
|
|
4.25E-09 4.25E-09 2.86E-09 2.86E-09
|
|
-7.6183E-02 -7.6183E-02 1.5293E-01 1.5293E-01 5.7428E-01 5.7428E-01
|
|
1.0245E+00 1.0245E+00 1.2543E+00 1.2543E+00 1.5880E+00 1.5880E+00
|
|
Non-SCF case, kpt 29 ( 0.57143 0.50000 1.07143), residuals and eigenvalues=
|
|
4.93E-10 4.93E-10 6.08E-10 6.08E-10 3.85E-10 3.85E-10 2.45E-09 2.45E-09
|
|
8.29E-09 8.29E-09 2.35E-09 2.35E-09
|
|
-7.2591E-02 -7.2591E-02 1.4159E-01 1.4159E-01 5.9543E-01 5.9543E-01
|
|
1.0139E+00 1.0139E+00 1.2423E+00 1.2423E+00 1.5707E+00 1.5707E+00
|
|
Non-SCF case, kpt 30 ( 0.60714 0.50000 1.10714), residuals and eigenvalues=
|
|
1.96E-09 1.96E-09 2.87E-09 2.87E-09 1.72E-09 1.72E-09 3.34E-09 3.34E-09
|
|
4.43E-09 4.43E-09 5.29E-09 5.29E-09
|
|
-6.6929E-02 -6.6929E-02 1.2563E-01 1.2563E-01 6.2770E-01 6.2770E-01
|
|
9.9476E-01 9.9476E-01 1.2262E+00 1.2262E+00 1.5529E+00 1.5529E+00
|
|
Non-SCF case, kpt 31 ( 0.64286 0.50000 1.14286), residuals and eigenvalues=
|
|
6.42E-09 6.42E-09 9.85E-10 9.85E-10 6.00E-09 6.00E-09 3.89E-09 3.89E-09
|
|
5.42E-09 5.42E-09 9.29E-10 9.29E-10
|
|
-5.9794E-02 -5.9794E-02 1.0806E-01 1.0806E-01 6.6796E-01 6.6796E-01
|
|
9.6622E-01 9.6622E-01 1.2103E+00 1.2103E+00 1.5388E+00 1.5388E+00
|
|
Non-SCF case, kpt 32 ( 0.67857 0.50000 1.17857), residuals and eigenvalues=
|
|
8.50E-10 8.50E-10 1.72E-09 1.72E-09 1.53E-09 1.53E-09 1.25E-09 1.25E-09
|
|
5.04E-09 5.04E-09 1.34E-09 1.34E-09
|
|
-5.2283E-02 -5.2283E-02 9.1881E-02 9.1881E-02 7.1289E-01 7.1289E-01
|
|
9.2941E-01 9.2941E-01 1.1981E+00 1.1981E+00 1.5292E+00 1.5292E+00
|
|
Non-SCF case, kpt 33 ( 0.71429 0.50000 1.21429), residuals and eigenvalues=
|
|
2.37E-09 2.37E-09 7.72E-10 7.72E-10 5.97E-09 5.97E-09 7.22E-09 7.22E-09
|
|
6.90E-09 6.90E-09 4.45E-09 4.45E-09
|
|
-4.6203E-02 -4.6203E-02 8.0150E-02 8.0150E-02 7.5739E-01 7.5739E-01
|
|
8.8927E-01 8.8927E-01 1.1908E+00 1.1908E+00 1.5237E+00 1.5237E+00
|
|
Non-SCF case, kpt 34 ( 0.75000 0.50000 1.25000), residuals and eigenvalues=
|
|
3.58E-09 3.58E-09 1.57E-09 1.57E-09 4.37E-09 4.37E-09 3.37E-09 3.37E-09
|
|
1.08E-09 1.08E-09 4.90E-09 4.90E-09
|
|
-4.3794E-02 -4.3794E-02 7.5777E-02 7.5777E-02 7.8270E-01 7.8270E-01
|
|
8.6526E-01 8.6526E-01 1.1883E+00 1.1883E+00 1.5220E+00 1.5220E+00
|
|
Non-SCF case, kpt 35 ( 0.77500 0.47500 1.25000), residuals and eigenvalues=
|
|
1.27E-03 1.02E-03 6.58E-04 7.05E-04 6.42E-04 7.48E-04 6.72E-04 1.54E-03
|
|
1.11E-03 1.11E-03 1.35E-03 1.34E-03
|
|
-6.4917E-02 -2.7563E-02 6.8981E-02 9.1709E-02 7.6717E-01 7.6821E-01
|
|
8.6389E-01 8.9687E-01 1.1665E+00 1.2097E+00 1.4997E+00 1.5436E+00
|
|
prteigrs : nnsclo,ikpt= 1 35 max resid (excl. the buffer)= 1.53770E-03
|
|
Non-SCF case, kpt 36 ( 0.80000 0.45000 1.25000), residuals and eigenvalues=
|
|
4.06E-03 4.71E-03 2.45E-03 2.33E-03 2.28E-03 1.98E-03 5.46E-03 2.66E-03
|
|
4.19E-03 4.18E-03 4.45E-03 4.47E-03
|
|
-9.5317E-02 -8.4452E-03 7.5272E-02 1.0965E-01 7.3260E-01 7.4905E-01
|
|
8.6805E-01 9.4305E-01 1.1511E+00 1.2257E+00 1.4847E+00 1.5598E+00
|
|
prteigrs : nnsclo,ikpt= 1 36 max resid (excl. the buffer)= 5.46244E-03
|
|
Non-SCF case, kpt 37 ( 0.82500 0.42500 1.25000), residuals and eigenvalues=
|
|
1.09E-02 1.09E-02 3.27E-03 3.28E-03 2.56E-03 2.48E-03 9.70E-03 6.29E-03
|
|
8.66E-03 8.65E-03 9.11E-03 9.21E-03
|
|
-1.2932E-01 1.3548E-02 8.9501E-02 1.2907E-01 6.9541E-01 7.3177E-01
|
|
8.7479E-01 9.7415E-01 1.1503E+00 1.2350E+00 1.4780E+00 1.5745E+00
|
|
prteigrs : nnsclo,ikpt= 1 37 max resid (excl. the buffer)= 1.08869E-02
|
|
Non-SCF case, kpt 38 ( 0.85000 0.40000 1.25000), residuals and eigenvalues=
|
|
2.12E-02 2.08E-02 4.15E-03 4.02E-03 4.07E-03 3.86E-03 1.61E-02 1.48E-02
|
|
1.39E-02 1.40E-02 1.65E-02 1.68E-02
|
|
-1.6352E-01 3.8369E-02 1.0841E-01 1.4923E-01 6.6044E-01 7.1768E-01
|
|
8.8245E-01 9.7948E-01 1.1686E+00 1.2367E+00 1.4788E+00 1.5919E+00
|
|
prteigrs : nnsclo,ikpt= 1 38 max resid (excl. the buffer)= 2.12082E-02
|
|
Non-SCF case, kpt 39 ( 0.87500 0.37500 1.25000), residuals and eigenvalues=
|
|
4.94E-03 1.36E-02 3.29E-02 3.29E-02 3.79E-02 3.21E-02 1.29E-02 1.18E-02
|
|
1.49E-02 1.26E-02 1.90E-02 2.32E-02
|
|
-1.9601E-01 6.6979E-02 1.3026E-01 1.6982E-01 6.2978E-01 7.0972E-01
|
|
8.8781E-01 9.6526E-01 1.1970E+00 1.2315E+00 1.4855E+00 1.6151E+00
|
|
prteigrs : nnsclo,ikpt= 1 39 max resid (excl. the buffer)= 3.78757E-02
|
|
Non-SCF case, kpt 40 ( 0.88889 0.38889 1.22222), residuals and eigenvalues=
|
|
6.02E-03 1.66E-02 2.68E-02 5.82E-02 4.89E-02 4.11E-02 1.29E-02 1.98E-02
|
|
1.83E-02 1.51E-02 1.85E-02 3.02E-02
|
|
-2.0356E-01 6.3797E-02 1.3197E-01 1.8564E-01 6.4219E-01 7.4176E-01
|
|
8.6288E-01 9.4973E-01 1.1805E+00 1.2338E+00 1.4560E+00 1.6051E+00
|
|
prteigrs : nnsclo,ikpt= 1 40 max resid (excl. the buffer)= 5.81677E-02
|
|
Non-SCF case, kpt 41 ( 0.90278 0.40278 1.19444), residuals and eigenvalues=
|
|
7.75E-03 2.16E-02 2.21E-02 9.07E-02 6.52E-02 5.44E-02 1.38E-02 3.01E-02
|
|
2.46E-02 1.63E-02 1.94E-02 3.46E-02
|
|
-2.0792E-01 4.2385E-02 1.4893E-01 2.0522E-01 6.5062E-01 7.8239E-01
|
|
8.4324E-01 9.2556E-01 1.1648E+00 1.2403E+00 1.4273E+00 1.5666E+00
|
|
prteigrs : nnsclo,ikpt= 1 41 max resid (excl. the buffer)= 9.06869E-02
|
|
Non-SCF case, kpt 42 ( 0.91667 0.41667 1.16667), residuals and eigenvalues=
|
|
6.76E-03 3.11E-02 1.77E-02 1.29E-01 9.01E-02 6.80E-02 1.53E-02 4.39E-02
|
|
2.89E-02 1.11E-02 2.64E-02 1.85E-02
|
|
-2.0995E-01 1.4663E-02 1.7293E-01 2.2470E-01 6.5948E-01 7.9532E-01
|
|
8.5679E-01 8.9561E-01 1.1483E+00 1.2486E+00 1.4022E+00 1.5151E+00
|
|
prteigrs : nnsclo,ikpt= 1 42 max resid (excl. the buffer)= 1.28616E-01
|
|
Non-SCF case, kpt 43 ( 0.93056 0.43056 1.13889), residuals and eigenvalues=
|
|
8.23E-03 3.94E-02 1.64E-02 1.74E-01 1.18E-01 8.81E-02 1.80E-02 5.88E-02
|
|
3.92E-02 1.44E-02 3.04E-02 1.79E-02
|
|
-2.0883E-01 -1.4100E-02 1.9952E-01 2.4415E-01 6.6986E-01 7.7920E-01
|
|
8.5871E-01 9.0334E-01 1.1419E+00 1.2588E+00 1.3798E+00 1.4660E+00
|
|
prteigrs : nnsclo,ikpt= 1 43 max resid (excl. the buffer)= 1.73971E-01
|
|
Non-SCF case, kpt 44 ( 0.94444 0.44444 1.11111), residuals and eigenvalues=
|
|
9.13E-03 4.96E-02 1.77E-02 2.27E-01 1.51E-01 1.12E-01 2.21E-02 7.58E-02
|
|
5.25E-02 1.97E-02 3.59E-02 1.90E-02
|
|
-2.0502E-01 -4.1553E-02 2.2688E-01 2.6205E-01 6.8274E-01 7.6058E-01
|
|
8.2450E-01 9.4266E-01 1.1460E+00 1.2706E+00 1.3616E+00 1.4246E+00
|
|
prteigrs : nnsclo,ikpt= 1 44 max resid (excl. the buffer)= 2.27054E-01
|
|
Non-SCF case, kpt 45 ( 0.95833 0.45833 1.08333), residuals and eigenvalues=
|
|
7.03E-03 6.64E-02 1.80E-02 2.81E-01 1.90E-01 1.31E-01 3.22E-02 9.77E-02
|
|
6.32E-02 2.91E-02 4.49E-02 2.37E-02
|
|
-1.9939E-01 -6.5657E-02 2.5253E-01 2.7689E-01 6.9662E-01 7.4597E-01
|
|
7.9443E-01 9.6746E-01 1.1599E+00 1.2838E+00 1.3496E+00 1.3942E+00
|
|
prteigrs : nnsclo,ikpt= 1 45 max resid (excl. the buffer)= 2.81115E-01
|
|
Non-SCF case, kpt 46 ( 0.97222 0.47222 1.05556), residuals and eigenvalues=
|
|
7.98E-03 7.99E-02 2.50E-02 3.46E-01 2.32E-01 1.61E-01 3.96E-02 1.18E-01
|
|
8.07E-02 3.92E-02 5.50E-02 2.92E-02
|
|
-1.9163E-01 -8.6619E-02 2.7533E-01 2.8967E-01 7.1131E-01 7.3033E-01
|
|
7.7151E-01 9.7569E-01 1.1837E+00 1.2949E+00 1.3501E+00 1.3756E+00
|
|
prteigrs : nnsclo,ikpt= 1 46 max resid (excl. the buffer)= 3.45903E-01
|
|
Non-SCF case, kpt 47 ( 0.98611 0.48611 1.02778), residuals and eigenvalues=
|
|
7.86E-03 1.07E-01 1.15E-01 3.87E-01 2.49E-01 1.72E-01 1.77E-01 2.02E-01
|
|
9.68E-02 5.84E-02 1.31E-01 8.81E-02
|
|
-1.8257E-01 -9.7373E-02 2.9095E-01 3.2332E-01 7.1800E-01 7.4929E-01
|
|
7.5988E-01 9.8016E-01 1.2033E+00 1.3003E+00 1.3683E+00 1.4271E+00
|
|
prteigrs : nnsclo,ikpt= 1 47 max resid (excl. the buffer)= 3.87030E-01
|
|
Non-SCF case, kpt 48 ( 1.00000 0.50000 1.00000), residuals and eigenvalues=
|
|
9.16E-03 1.24E-01 1.39E-01 4.53E-01 2.94E-01 2.02E-01 1.94E-01 2.45E-01
|
|
1.20E-01 7.23E-02 1.51E-01 1.03E-01
|
|
-1.7516E-01 -1.0351E-01 2.9697E-01 3.3698E-01 7.1901E-01 7.5111E-01
|
|
7.5969E-01 9.7588E-01 1.2158E+00 1.3033E+00 1.3958E+00 1.4407E+00
|
|
prteigrs : nnsclo,ikpt= 1 48 max resid (excl. the buffer)= 4.53142E-01
|
|
Non-SCF case, kpt 49 ( 0.97500 0.50000 1.02500), residuals and eigenvalues=
|
|
1.37E-01 1.37E-01 1.24E-01 1.25E-01 1.46E-01 1.41E-01 1.21E-01 9.49E-02
|
|
1.42E-01 1.25E-01 9.70E-02 9.76E-02
|
|
-1.7192E-01 -1.0873E-01 2.9208E-01 2.9646E-01 7.1643E-01 7.2446E-01
|
|
7.5117E-01 9.9090E-01 1.1977E+00 1.3043E+00 1.3626E+00 1.3885E+00
|
|
prteigrs : nnsclo,ikpt= 1 49 max resid (excl. the buffer)= 1.46184E-01
|
|
Non-SCF case, kpt 50 ( 0.95000 0.50000 1.05000), residuals and eigenvalues=
|
|
1.09E-01 1.09E-01 9.83E-02 9.85E-02 1.17E-01 1.15E-01 8.89E-02 7.21E-02
|
|
1.15E-01 1.03E-01 7.41E-02 7.58E-02
|
|
-1.6952E-01 -1.0457E-01 2.6910E-01 2.8199E-01 7.1041E-01 7.2506E-01
|
|
7.7329E-01 9.8893E-01 1.1735E+00 1.3032E+00 1.3531E+00 1.3873E+00
|
|
prteigrs : nnsclo,ikpt= 1 50 max resid (excl. the buffer)= 1.16850E-01
|
|
Non-SCF case, kpt 51 ( 0.92500 0.50000 1.07500), residuals and eigenvalues=
|
|
8.45E-02 8.45E-02 7.53E-02 7.54E-02 9.01E-02 8.92E-02 6.30E-02 5.27E-02
|
|
9.00E-02 8.17E-02 5.73E-02 5.74E-02
|
|
-1.6396E-01 -9.6794E-02 2.3632E-01 2.6506E-01 7.0038E-01 7.3333E-01
|
|
8.0961E-01 9.8302E-01 1.1394E+00 1.3011E+00 1.3513E+00 1.4028E+00
|
|
prteigrs : nnsclo,ikpt= 1 51 max resid (excl. the buffer)= 9.01026E-02
|
|
Non-SCF case, kpt 52 ( 0.90000 0.50000 1.10000), residuals and eigenvalues=
|
|
6.26E-02 6.26E-02 5.53E-02 5.53E-02 6.65E-02 6.61E-02 4.29E-02 3.69E-02
|
|
6.78E-02 6.26E-02 4.49E-02 4.27E-02
|
|
-1.5522E-01 -8.5776E-02 1.9951E-01 2.4366E-01 6.9588E-01 7.4243E-01
|
|
8.5315E-01 9.7170E-01 1.1013E+00 1.2963E+00 1.3578E+00 1.4341E+00
|
|
prteigrs : nnsclo,ikpt= 1 52 max resid (excl. the buffer)= 6.78350E-02
|
|
Non-SCF case, kpt 53 ( 0.87500 0.50000 1.12500), residuals and eigenvalues=
|
|
4.37E-02 4.37E-02 3.84E-02 3.84E-02 4.63E-02 4.62E-02 2.77E-02 2.45E-02
|
|
4.83E-02 4.53E-02 3.56E-02 3.15E-02
|
|
-1.4327E-01 -7.1940E-02 1.6168E-01 2.1816E-01 6.9787E-01 7.5297E-01
|
|
8.9496E-01 9.5560E-01 1.0677E+00 1.2883E+00 1.3713E+00 1.4759E+00
|
|
prteigrs : nnsclo,ikpt= 1 53 max resid (excl. the buffer)= 4.82908E-02
|
|
Non-SCF case, kpt 54 ( 0.85000 0.50000 1.15000), residuals and eigenvalues=
|
|
2.81E-02 2.81E-02 2.47E-02 2.47E-02 2.97E-02 2.96E-02 1.67E-02 1.51E-02
|
|
3.16E-02 3.02E-02 2.71E-02 2.31E-02
|
|
-1.2813E-01 -5.5966E-02 1.2509E-01 1.8963E-01 7.0630E-01 7.6490E-01
|
|
9.1889E-01 9.3651E-01 1.0541E+00 1.2768E+00 1.3913E+00 1.5201E+00
|
|
prteigrs : nnsclo,ikpt= 1 54 max resid (excl. the buffer)= 3.16214E-02
|
|
Non-SCF case, kpt 55 ( 0.82500 0.50000 1.17500), residuals and eigenvalues=
|
|
1.60E-02 1.59E-02 1.39E-02 1.39E-02 1.67E-02 1.67E-02 8.89E-03 8.25E-03
|
|
1.81E-02 1.76E-02 1.80E-02 1.58E-02
|
|
-1.0992E-01 -3.9434E-02 9.2196E-02 1.5946E-01 7.2049E-01 7.7759E-01
|
|
9.1063E-01 9.1621E-01 1.0744E+00 1.2615E+00 1.4170E+00 1.5547E+00
|
|
prteigrs : nnsclo,ikpt= 1 55 max resid (excl. the buffer)= 1.81482E-02
|
|
Non-SCF case, kpt 56 ( 0.80000 0.50000 1.20000), residuals and eigenvalues=
|
|
7.14E-03 7.14E-03 6.17E-03 6.17E-03 7.44E-03 7.43E-03 3.78E-03 3.60E-03
|
|
8.19E-03 8.08E-03 8.91E-03 8.36E-03
|
|
-8.8993E-02 -2.6712E-02 6.7806E-02 1.2913E-01 7.3942E-01 7.8914E-01
|
|
8.8648E-01 8.9619E-01 1.1126E+00 1.2422E+00 1.4483E+00 1.5670E+00
|
|
prteigrs : nnsclo,ikpt= 1 56 max resid (excl. the buffer)= 8.19367E-03
|
|
Non-SCF case, kpt 57 ( 0.77500 0.50000 1.22500), residuals and eigenvalues=
|
|
1.79E-03 1.79E-03 1.54E-03 1.54E-03 1.86E-03 1.86E-03 9.16E-04 8.93E-04
|
|
2.06E-03 2.06E-03 2.32E-03 2.28E-03
|
|
-6.6239E-02 -2.7394E-02 6.1615E-02 1.0034E-01 7.6145E-01 7.9373E-01
|
|
8.6684E-01 8.7802E-01 1.1526E+00 1.2181E+00 1.4845E+00 1.5533E+00
|
|
prteigrs : nnsclo,ikpt= 1 57 max resid (excl. the buffer)= 2.06488E-03
|
|
Non-SCF case, kpt 58 ( 0.75000 0.50000 1.25000), residuals and eigenvalues=
|
|
3.58E-09 3.58E-09 1.57E-09 1.57E-09 4.37E-09 4.37E-09 3.37E-09 3.37E-09
|
|
1.08E-09 1.08E-09 4.90E-09 4.90E-09
|
|
-4.3794E-02 -4.3794E-02 7.5777E-02 7.5777E-02 7.8270E-01 7.8270E-01
|
|
8.6526E-01 8.6526E-01 1.1883E+00 1.1883E+00 1.5220E+00 1.5220E+00
|
|
Non-SCF case, kpt 59 ( 0.78571 0.50000 1.28571), residuals and eigenvalues=
|
|
2.37E-09 2.37E-09 7.72E-10 7.72E-10 5.97E-09 5.97E-09 7.22E-09 7.22E-09
|
|
6.90E-09 6.90E-09 4.45E-09 4.45E-09
|
|
-4.6203E-02 -4.6203E-02 8.0150E-02 8.0150E-02 7.5739E-01 7.5739E-01
|
|
8.8927E-01 8.8927E-01 1.1908E+00 1.1908E+00 1.5237E+00 1.5237E+00
|
|
Non-SCF case, kpt 60 ( 0.82143 0.50000 1.32143), residuals and eigenvalues=
|
|
8.50E-10 8.50E-10 1.72E-09 1.72E-09 1.53E-09 1.53E-09 1.25E-09 1.25E-09
|
|
5.04E-09 5.04E-09 1.34E-09 1.34E-09
|
|
-5.2283E-02 -5.2283E-02 9.1881E-02 9.1881E-02 7.1289E-01 7.1289E-01
|
|
9.2941E-01 9.2941E-01 1.1981E+00 1.1981E+00 1.5292E+00 1.5292E+00
|
|
Non-SCF case, kpt 61 ( 0.85714 0.50000 1.35714), residuals and eigenvalues=
|
|
6.42E-09 6.42E-09 9.85E-10 9.85E-10 6.00E-09 6.00E-09 3.89E-09 3.89E-09
|
|
5.42E-09 5.42E-09 9.29E-10 9.29E-10
|
|
-5.9794E-02 -5.9794E-02 1.0806E-01 1.0806E-01 6.6796E-01 6.6796E-01
|
|
9.6622E-01 9.6622E-01 1.2103E+00 1.2103E+00 1.5388E+00 1.5388E+00
|
|
Non-SCF case, kpt 62 ( 0.89286 0.50000 1.39286), residuals and eigenvalues=
|
|
1.96E-09 1.96E-09 2.87E-09 2.87E-09 1.72E-09 1.72E-09 3.34E-09 3.34E-09
|
|
4.43E-09 4.43E-09 5.29E-09 5.29E-09
|
|
-6.6929E-02 -6.6929E-02 1.2563E-01 1.2563E-01 6.2770E-01 6.2770E-01
|
|
9.9476E-01 9.9476E-01 1.2262E+00 1.2262E+00 1.5529E+00 1.5529E+00
|
|
Non-SCF case, kpt 63 ( 0.92857 0.50000 1.42857), residuals and eigenvalues=
|
|
4.93E-10 4.93E-10 6.08E-10 6.08E-10 3.85E-10 3.85E-10 2.45E-09 2.45E-09
|
|
8.29E-09 8.29E-09 2.35E-09 2.35E-09
|
|
-7.2591E-02 -7.2591E-02 1.4159E-01 1.4159E-01 5.9543E-01 5.9543E-01
|
|
1.0139E+00 1.0139E+00 1.2423E+00 1.2423E+00 1.5707E+00 1.5707E+00
|
|
Non-SCF case, kpt 64 ( 0.96429 0.50000 1.46429), residuals and eigenvalues=
|
|
5.92E-09 5.92E-09 1.89E-09 1.89E-09 6.98E-09 6.98E-09 1.50E-09 1.50E-09
|
|
4.25E-09 4.25E-09 2.86E-09 2.86E-09
|
|
-7.6183E-02 -7.6183E-02 1.5293E-01 1.5293E-01 5.7428E-01 5.7428E-01
|
|
1.0245E+00 1.0245E+00 1.2543E+00 1.2543E+00 1.5880E+00 1.5880E+00
|
|
Non-SCF case, kpt 65 ( 1.00000 0.50000 1.50000), residuals and eigenvalues=
|
|
4.10E-15 5.55E-15 7.37E-15 7.24E-15 5.63E-15 1.12E-14 1.15E-14 9.97E-15
|
|
1.36E-14 1.27E-14 2.05E-13 7.35E-14
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
Non-SCF case, kpt 66 ( 0.97500 0.47500 1.45000), residuals and eigenvalues=
|
|
3.87E-04 4.92E-04 1.35E-03 1.35E-03 1.44E-03 1.41E-03 5.65E-04 5.62E-04
|
|
1.02E-03 9.91E-04 1.70E-03 1.70E-03
|
|
-1.0669E-01 -4.6100E-02 1.5577E-01 1.5600E-01 5.6289E-01 5.8016E-01
|
|
1.0227E+00 1.0239E+00 1.2517E+00 1.2601E+00 1.5939E+00 1.5956E+00
|
|
prteigrs : nnsclo,ikpt= 1 66 max resid (excl. the buffer)= 1.44013E-03
|
|
Non-SCF case, kpt 67 ( 0.95000 0.45000 1.40000), residuals and eigenvalues=
|
|
1.37E-03 1.68E-03 5.36E-03 5.36E-03 5.81E-03 5.62E-03 1.75E-03 1.70E-03
|
|
3.84E-03 3.64E-03 6.49E-03 6.40E-03
|
|
-1.3344E-01 -1.3545E-02 1.5185E-01 1.5371E-01 5.6812E-01 6.0228E-01
|
|
1.0055E+00 1.0139E+00 1.2434E+00 1.2536E+00 1.5847E+00 1.5975E+00
|
|
prteigrs : nnsclo,ikpt= 1 67 max resid (excl. the buffer)= 5.80953E-03
|
|
Non-SCF case, kpt 68 ( 0.92500 0.42500 1.35000), residuals and eigenvalues=
|
|
2.44E-03 3.75E-03 1.20E-02 1.20E-02 1.29E-02 1.22E-02 3.40E-03 3.18E-03
|
|
7.82E-03 7.83E-03 1.26E-02 1.20E-02
|
|
-1.5735E-01 1.8733E-02 1.4571E-01 1.5240E-01 5.8182E-01 6.3228E-01
|
|
9.7511E-01 1.0001E+00 1.2381E+00 1.2397E+00 1.5640E+00 1.6022E+00
|
|
prteigrs : nnsclo,ikpt= 1 68 max resid (excl. the buffer)= 1.29304E-02
|
|
Non-SCF case, kpt 69 ( 0.90000 0.40000 1.30000), residuals and eigenvalues=
|
|
3.81E-03 7.59E-03 2.12E-02 2.12E-02 2.34E-02 2.12E-02 7.12E-03 6.56E-03
|
|
1.19E-02 1.15E-02 1.91E-02 1.83E-02
|
|
-1.7824E-01 4.7381E-02 1.3819E-01 1.5596E-01 6.0282E-01 6.6880E-01
|
|
9.3408E-01 9.8380E-01 1.2202E+00 1.2352E+00 1.5305E+00 1.6086E+00
|
|
prteigrs : nnsclo,ikpt= 1 69 max resid (excl. the buffer)= 2.33575E-02
|
|
Non-SCF case, kpt 70 ( 0.87500 0.37500 1.25000), residuals and eigenvalues=
|
|
4.94E-03 1.36E-02 3.29E-02 3.29E-02 3.79E-02 3.21E-02 1.29E-02 1.18E-02
|
|
1.49E-02 1.26E-02 1.90E-02 2.32E-02
|
|
-1.9601E-01 6.6979E-02 1.3026E-01 1.6982E-01 6.2978E-01 7.0972E-01
|
|
8.8781E-01 9.6526E-01 1.1970E+00 1.2315E+00 1.4855E+00 1.6151E+00
|
|
prteigrs : nnsclo,ikpt= 1 70 max resid (excl. the buffer)= 3.78757E-02
|
|
Non-SCF case, kpt 71 ( 0.85000 0.35000 1.20000), residuals and eigenvalues=
|
|
6.65E-03 1.84E-02 4.79E-02 4.79E-02 5.51E-02 4.64E-02 2.12E-02 1.86E-02
|
|
1.94E-02 1.59E-02 2.39E-02 3.13E-02
|
|
-2.1074E-01 7.5347E-02 1.2269E-01 1.9598E-01 6.6070E-01 7.5009E-01
|
|
8.4558E-01 9.4447E-01 1.1729E+00 1.2263E+00 1.4333E+00 1.6204E+00
|
|
prteigrs : nnsclo,ikpt= 1 71 max resid (excl. the buffer)= 5.50997E-02
|
|
Non-SCF case, kpt 72 ( 0.82500 0.32500 1.15000), residuals and eigenvalues=
|
|
5.74E-03 2.69E-02 6.49E-02 6.48E-02 7.91E-02 6.05E-02 3.29E-02 2.87E-02
|
|
2.18E-02 1.11E-02 2.50E-02 3.40E-02
|
|
-2.2218E-01 7.6823E-02 1.1648E-01 2.2768E-01 6.9494E-01 7.5950E-01
|
|
8.3749E-01 9.2162E-01 1.1495E+00 1.2160E+00 1.3828E+00 1.6232E+00
|
|
prteigrs : nnsclo,ikpt= 1 72 max resid (excl. the buffer)= 7.90839E-02
|
|
Non-SCF case, kpt 73 ( 0.80000 0.30000 1.10000), residuals and eigenvalues=
|
|
4.41E-03 3.84E-02 8.40E-02 8.38E-02 1.07E-01 7.51E-02 4.87E-02 4.28E-02
|
|
2.97E-02 8.36E-03 3.70E-02 4.24E-02
|
|
-2.3044E-01 7.5988E-02 1.1253E-01 2.5868E-01 7.2978E-01 7.3246E-01
|
|
8.7392E-01 8.9736E-01 1.1310E+00 1.2000E+00 1.3448E+00 1.6258E+00
|
|
prteigrs : nnsclo,ikpt= 1 73 max resid (excl. the buffer)= 1.06980E-01
|
|
Non-SCF case, kpt 74 ( 0.77500 0.27500 1.05000), residuals and eigenvalues=
|
|
2.07E-03 2.09E-02 9.74E-02 1.43E-01 1.24E-01 7.70E-02 7.09E-02 1.16E-01
|
|
3.19E-02 9.25E-02 1.53E-01 5.25E-02
|
|
-2.3591E-01 7.5250E-02 1.1146E-01 2.7612E-01 7.0221E-01 7.5714E-01
|
|
8.7407E-01 9.0848E-01 1.1202E+00 1.1736E+00 1.3257E+00 1.6846E+00
|
|
prteigrs : nnsclo,ikpt= 1 74 max resid (excl. the buffer)= 1.43380E-01
|
|
Non-SCF case, kpt 75 ( 0.75000 0.25000 1.00000), residuals and eigenvalues=
|
|
2.04E-03 2.03E-02 1.06E-01 1.28E-01 1.06E-01 8.85E-02 6.91E-02 1.13E-01
|
|
3.01E-02 1.07E-01 1.25E-01 5.04E-02
|
|
-2.3757E-01 7.4865E-02 1.1066E-01 2.8385E-01 6.9241E-01 7.7051E-01
|
|
8.6290E-01 9.2342E-01 1.1163E+00 1.1627E+00 1.3181E+00 1.6804E+00
|
|
prteigrs : nnsclo,ikpt= 1 75 max resid (excl. the buffer)= 1.27618E-01
|
|
Non-SCF case, kpt 76 ( 0.72500 0.22500 0.95000), residuals and eigenvalues=
|
|
2.07E-03 2.09E-02 1.22E-01 1.18E-01 9.28E-02 1.07E-01 7.08E-02 1.16E-01
|
|
3.20E-02 1.28E-01 1.03E-01 5.17E-02
|
|
-2.3590E-01 7.5402E-02 1.1196E-01 2.7566E-01 7.0223E-01 7.5718E-01
|
|
8.7532E-01 9.0774E-01 1.1202E+00 1.1776E+00 1.3228E+00 1.6807E+00
|
|
prteigrs : nnsclo,ikpt= 1 76 max resid (excl. the buffer)= 1.27815E-01
|
|
Non-SCF case, kpt 77 ( 0.70000 0.20000 0.90000), residuals and eigenvalues=
|
|
2.17E-03 2.27E-02 1.44E-01 1.14E-01 8.50E-02 1.32E-01 7.59E-02 1.25E-01
|
|
3.78E-02 1.56E-01 8.61E-02 5.65E-02
|
|
-2.3090E-01 7.6575E-02 1.1528E-01 2.5419E-01 7.2671E-01 7.3019E-01
|
|
8.7224E-01 8.9980E-01 1.1316E+00 1.2053E+00 1.3427E+00 1.6852E+00
|
|
prteigrs : nnsclo,ikpt= 1 77 max resid (excl. the buffer)= 1.55640E-01
|
|
Non-SCF case, kpt 78 ( 0.67500 0.17500 0.85000), residuals and eigenvalues=
|
|
2.36E-03 2.57E-02 1.74E-01 1.16E-01 8.23E-02 1.64E-01 8.43E-02 1.40E-01
|
|
4.72E-02 1.90E-01 7.45E-02 6.49E-02
|
|
-2.2258E-01 7.7495E-02 1.2044E-01 2.2524E-01 6.9658E-01 7.5668E-01
|
|
8.3836E-01 9.2576E-01 1.1496E+00 1.2269E+00 1.3821E+00 1.6937E+00
|
|
prteigrs : nnsclo,ikpt= 1 78 max resid (excl. the buffer)= 1.89875E-01
|
|
Non-SCF case, kpt 79 ( 0.65000 0.15000 0.80000), residuals and eigenvalues=
|
|
2.67E-03 2.99E-02 2.11E-01 1.25E-01 8.40E-02 2.03E-01 9.55E-02 1.61E-01
|
|
5.99E-02 2.30E-01 6.86E-02 7.68E-02
|
|
-2.1099E-01 7.6112E-02 1.2719E-01 1.9528E-01 6.6504E-01 7.4862E-01
|
|
8.4715E-01 9.5005E-01 1.1728E+00 1.2380E+00 1.4358E+00 1.7062E+00
|
|
prteigrs : nnsclo,ikpt= 1 79 max resid (excl. the buffer)= 2.30074E-01
|
|
Non-SCF case, kpt 80 ( 0.62500 0.12500 0.75000), residuals and eigenvalues=
|
|
3.17E-03 3.52E-02 2.53E-01 1.40E-01 8.99E-02 2.48E-01 1.09E-01 1.86E-01
|
|
7.55E-02 2.75E-01 6.84E-02 9.22E-02
|
|
-1.9615E-01 6.8398E-02 1.3510E-01 1.7132E-01 6.3634E-01 7.1127E-01
|
|
8.9015E-01 9.7201E-01 1.1991E+00 1.2432E+00 1.4926E+00 1.7234E+00
|
|
prteigrs : nnsclo,ikpt= 1 80 max resid (excl. the buffer)= 2.75417E-01
|
|
Non-SCF case, kpt 81 ( 0.60000 0.10000 0.70000), residuals and eigenvalues=
|
|
3.91E-03 4.18E-02 3.01E-01 1.60E-01 9.92E-02 2.99E-01 1.24E-01 2.18E-01
|
|
9.31E-02 3.25E-01 7.38E-02 1.10E-01
|
|
-1.7812E-01 5.0334E-02 1.4355E-01 1.5917E-01 6.1222E-01 6.7225E-01
|
|
9.3702E-01 9.9168E-01 1.2256E+00 1.2484E+00 1.5426E+00 1.7478E+00
|
|
prteigrs : nnsclo,ikpt= 1 81 max resid (excl. the buffer)= 3.25071E-01
|
|
Non-SCF case, kpt 82 ( 0.57500 0.07500 0.65000), residuals and eigenvalues=
|
|
5.00E-03 4.95E-02 3.54E-01 1.87E-01 1.11E-01 3.53E-01 1.40E-01 2.55E-01
|
|
1.12E-01 3.77E-01 8.72E-02 1.30E-01
|
|
-1.5697E-01 2.3653E-02 1.5183E-01 1.5792E-01 5.9432E-01 6.3737E-01
|
|
9.7863E-01 1.0090E+00 1.2450E+00 1.2631E+00 1.5809E+00 1.7781E+00
|
|
prteigrs : nnsclo,ikpt= 1 82 max resid (excl. the buffer)= 3.77211E-01
|
|
Non-SCF case, kpt 83 ( 0.55000 0.05000 0.60000), residuals and eigenvalues=
|
|
6.55E-03 5.66E-02 4.09E-01 2.19E-01 1.25E-01 4.10E-01 1.55E-01 2.97E-01
|
|
1.31E-01 4.29E-01 1.11E-01 1.50E-01
|
|
-1.3278E-01 -6.4905E-03 1.5921E-01 1.6284E-01 5.8398E-01 6.0863E-01
|
|
1.0104E+00 1.0238E+00 1.2561E+00 1.2895E+00 1.6076E+00 1.8089E+00
|
|
prteigrs : nnsclo,ikpt= 1 83 max resid (excl. the buffer)= 4.29155E-01
|
|
Non-SCF case, kpt 84 ( 0.52500 0.02500 0.55000), residuals and eigenvalues=
|
|
1.08E-02 1.12E-01 5.34E-02 4.49E-01 4.40E-01 2.68E-01 8.86E-02 3.77E-01
|
|
8.24E-02 4.34E-01 9.57E-02 4.54E-02
|
|
-8.8369E-02 -4.3553E-02 1.6453E-01 1.6555E-01 5.7965E-01 6.2481E-01
|
|
1.0260E+00 1.0307E+00 1.2644E+00 1.2902E+00 1.5978E+00 1.7694E+00
|
|
prteigrs : nnsclo,ikpt= 1 84 max resid (excl. the buffer)= 4.48707E-01
|
|
Non-SCF case, kpt 85 ( 0.50000 0.00000 0.50000), residuals and eigenvalues=
|
|
9.25E-03 1.21E-01 5.88E-02 4.32E-01 4.04E-01 2.93E-01 9.72E-02 3.95E-01
|
|
7.89E-02 4.75E-01 1.15E-01 4.05E-02
|
|
-7.4935E-02 -6.0115E-02 1.6812E-01 1.6945E-01 5.8091E-01 6.1433E-01
|
|
1.0337E+00 1.0356E+00 1.2743E+00 1.2991E+00 1.6002E+00 1.7981E+00
|
|
prteigrs : nnsclo,ikpt= 1 85 max resid (excl. the buffer)= 4.74771E-01
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 4.748E-01 exceeds tolwfr= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 65, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 4.748E-01, diffor: 0.000E+00, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 66.818E-03; max= 47.477E-02
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS65_EIG
|
|
Eigenvalues (hartree) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 1.0000 0.0000 0.5000 (reduced coord)
|
|
-0.18158 -0.11029 0.29251 0.29939 0.71659 0.72057 0.74627 0.97413
|
|
1.20287 1.29323 1.36092 1.36733
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.9583 0.0000 0.5000 (reduced coord)
|
|
-0.18330 -0.10596 0.28706 0.29313 0.71023 0.72482 0.75061 0.97451
|
|
1.19444 1.29426 1.35767 1.36436
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.9167 0.0000 0.5000 (reduced coord)
|
|
-0.18568 -0.09410 0.27061 0.28067 0.69818 0.74289 0.76646 0.97276
|
|
1.17329 1.29421 1.36113 1.36934
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.8750 0.0000 0.5000 (reduced coord)
|
|
-0.18725 -0.07664 0.24434 0.26540 0.68267 0.76990 0.79298 0.95932
|
|
1.14948 1.29064 1.37392 1.39002
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.8333 0.0000 0.5000 (reduced coord)
|
|
-0.18684 -0.05520 0.21225 0.24863 0.66568 0.80315 0.82680 0.92636
|
|
1.13642 1.28682 1.38666 1.43209
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.7917 0.0000 0.5000 (reduced coord)
|
|
-0.18380 -0.03111 0.17766 0.23177 0.64897 0.84039 0.86357 0.87780
|
|
1.13693 1.28394 1.40343 1.48651
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.7500 0.0000 0.5000 (reduced coord)
|
|
-0.17779 -0.00623 0.14380 0.21588 0.63369 0.81901 0.87971 0.90351
|
|
1.14672 1.28203 1.42538 1.54752
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.7083 0.0000 0.5000 (reduced coord)
|
|
-0.16865 0.01523 0.11562 0.20171 0.62051 0.76068 0.91871 0.94021
|
|
1.16297 1.28106 1.45368 1.60816
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.6667 0.0000 0.5000 (reduced coord)
|
|
-0.15631 0.02210 0.10449 0.18970 0.60991 0.70570 0.95527 0.97271
|
|
1.18495 1.28101 1.48927 1.65947
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.6250 0.0000 0.5000 (reduced coord)
|
|
-0.14075 0.00760 0.11655 0.18015 0.60263 0.65796 0.98701 0.99887
|
|
1.21232 1.28166 1.53073 1.69470
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.5833 0.0000 0.5000 (reduced coord)
|
|
-0.12199 -0.01542 0.13738 0.17326 0.59897 0.62135 1.01168 1.01766
|
|
1.24270 1.28262 1.57031 1.71877
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.5417 0.0000 0.5000 (reduced coord)
|
|
-0.10003 -0.03882 0.15646 0.16934 0.59118 0.60673 1.02786 1.02924
|
|
1.26901 1.28500 1.59370 1.75109
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.5000 (reduced coord)
|
|
-0.07493 -0.06012 0.16812 0.16945 0.58091 0.61433 1.03367 1.03559
|
|
1.27434 1.29907 1.60016 1.79813
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0357 0.5357 (reduced coord)
|
|
-0.07462 -0.06290 0.16012 0.16045 0.58852 0.61536 1.02850 1.02980
|
|
1.26508 1.27858 1.59137 1.73200
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0714 0.5714 (reduced coord)
|
|
-0.07145 -0.06222 0.14482 0.14525 0.60818 0.62979 1.01505 1.01651
|
|
1.25401 1.25882 1.57304 1.67484
|
|
kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.5000 0.1071 0.6071 (reduced coord)
|
|
-0.06623 -0.05971 0.12767 0.12793 0.63960 0.65630 0.99516 0.99680
|
|
1.23400 1.23584 1.55494 1.62577
|
|
kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.5000 0.1429 0.6429 (reduced coord)
|
|
-0.05942 -0.05510 0.10940 0.10955 0.67845 0.68981 0.96631 0.96772
|
|
1.21583 1.21644 1.54027 1.58813
|
|
kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.5000 0.1786 0.6786 (reduced coord)
|
|
-0.05210 -0.04941 0.09282 0.09286 0.72158 0.72906 0.92959 0.93036
|
|
1.20140 1.20220 1.53016 1.56111
|
|
kpt# 19, nband= 12, wtk= 1.00000, kpt= 0.5000 0.2143 0.7143 (reduced coord)
|
|
-0.04601 -0.04399 0.08050 0.08058 0.76408 0.76799 0.88963 0.89058
|
|
1.19313 1.19343 1.52427 1.54415
|
|
kpt# 20, nband= 12, wtk= 1.00000, kpt= 0.5000 0.2500 0.7500 (reduced coord)
|
|
-0.04370 -0.04217 0.07602 0.07609 0.78683 0.78808 0.86813 0.86916
|
|
1.18860 1.18934 1.52225 1.53171
|
|
kpt# 21, nband= 12, wtk= 1.00000, kpt= 0.5000 0.2857 0.7857 (reduced coord)
|
|
-0.04615 -0.04543 0.08031 0.08036 0.75825 0.75879 0.89295 0.89341
|
|
1.19102 1.19118 1.52389 1.52843
|
|
kpt# 22, nband= 12, wtk= 1.00000, kpt= 0.5000 0.3214 0.8214 (reduced coord)
|
|
-0.05222 -0.05187 0.09192 0.09204 0.71292 0.71324 0.93172 0.93188
|
|
1.19829 1.19877 1.52926 1.53118
|
|
kpt# 23, nband= 12, wtk= 1.00000, kpt= 0.5000 0.3571 0.8571 (reduced coord)
|
|
-0.05977 -0.05965 0.10808 0.10813 0.66797 0.66809 0.96714 0.96722
|
|
1.21035 1.21076 1.53882 1.53933
|
|
kpt# 24, nband= 12, wtk= 1.00000, kpt= 0.5000 0.3929 0.8929 (reduced coord)
|
|
-0.06692 -0.06689 0.12564 0.12565 0.62771 0.62774 0.99500 0.99504
|
|
1.22618 1.22646 1.55292 1.55303
|
|
kpt# 25, nband= 12, wtk= 1.00000, kpt= 0.5000 0.4286 0.9286 (reduced coord)
|
|
-0.07257 -0.07257 0.14159 0.14159 0.59545 0.59545 1.01391 1.01391
|
|
1.24241 1.24247 1.57073 1.57077
|
|
kpt# 26, nband= 12, wtk= 1.00000, kpt= 0.5000 0.4643 0.9643 (reduced coord)
|
|
-0.07618 -0.07618 0.15293 0.15293 0.57428 0.57428 1.02450 1.02450
|
|
1.25436 1.25437 1.58800 1.58801
|
|
kpt# 27, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 1.0000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
kpt# 28, nband= 12, wtk= 1.00000, kpt= 0.5357 0.5000 1.0357 (reduced coord)
|
|
-0.07618 -0.07618 0.15293 0.15293 0.57428 0.57428 1.02450 1.02450
|
|
1.25435 1.25435 1.58800 1.58800
|
|
kpt# 29, nband= 12, wtk= 1.00000, kpt= 0.5714 0.5000 1.0714 (reduced coord)
|
|
-0.07259 -0.07259 0.14159 0.14159 0.59543 0.59543 1.01387 1.01387
|
|
1.24231 1.24231 1.57072 1.57072
|
|
kpt# 30, nband= 12, wtk= 1.00000, kpt= 0.6071 0.5000 1.1071 (reduced coord)
|
|
-0.06693 -0.06693 0.12563 0.12563 0.62770 0.62770 0.99476 0.99476
|
|
1.22617 1.22617 1.55289 1.55289
|
|
kpt# 31, nband= 12, wtk= 1.00000, kpt= 0.6429 0.5000 1.1429 (reduced coord)
|
|
-0.05979 -0.05979 0.10806 0.10806 0.66796 0.66796 0.96622 0.96622
|
|
1.21033 1.21033 1.53876 1.53876
|
|
kpt# 32, nband= 12, wtk= 1.00000, kpt= 0.6786 0.5000 1.1786 (reduced coord)
|
|
-0.05228 -0.05228 0.09188 0.09188 0.71289 0.71289 0.92941 0.92941
|
|
1.19812 1.19812 1.52917 1.52917
|
|
kpt# 33, nband= 12, wtk= 1.00000, kpt= 0.7143 0.5000 1.2143 (reduced coord)
|
|
-0.04620 -0.04620 0.08015 0.08015 0.75739 0.75739 0.88927 0.88927
|
|
1.19077 1.19077 1.52372 1.52372
|
|
kpt# 34, nband= 12, wtk= 1.00000, kpt= 0.7500 0.5000 1.2500 (reduced coord)
|
|
-0.04379 -0.04379 0.07578 0.07578 0.78270 0.78270 0.86526 0.86526
|
|
1.18834 1.18834 1.52196 1.52196
|
|
kpt# 35, nband= 12, wtk= 1.00000, kpt= 0.7750 0.4750 1.2500 (reduced coord)
|
|
-0.06492 -0.02756 0.06898 0.09171 0.76717 0.76821 0.86389 0.89687
|
|
1.16653 1.20968 1.49969 1.54363
|
|
kpt# 36, nband= 12, wtk= 1.00000, kpt= 0.8000 0.4500 1.2500 (reduced coord)
|
|
-0.09532 -0.00845 0.07527 0.10965 0.73260 0.74905 0.86805 0.94305
|
|
1.15108 1.22574 1.48474 1.55978
|
|
kpt# 37, nband= 12, wtk= 1.00000, kpt= 0.8250 0.4250 1.2500 (reduced coord)
|
|
-0.12932 0.01355 0.08950 0.12907 0.69541 0.73177 0.87479 0.97415
|
|
1.15034 1.23497 1.47797 1.57448
|
|
kpt# 38, nband= 12, wtk= 1.00000, kpt= 0.8500 0.4000 1.2500 (reduced coord)
|
|
-0.16352 0.03837 0.10841 0.14923 0.66044 0.71768 0.88245 0.97948
|
|
1.16856 1.23668 1.47878 1.59190
|
|
kpt# 39, nband= 12, wtk= 1.00000, kpt= 0.8750 0.3750 1.2500 (reduced coord)
|
|
-0.19601 0.06698 0.13026 0.16982 0.62978 0.70972 0.88781 0.96526
|
|
1.19696 1.23154 1.48548 1.61508
|
|
kpt# 40, nband= 12, wtk= 1.00000, kpt= 0.8889 0.3889 1.2222 (reduced coord)
|
|
-0.20356 0.06380 0.13197 0.18564 0.64219 0.74176 0.86288 0.94973
|
|
1.18054 1.23377 1.45596 1.60505
|
|
kpt# 41, nband= 12, wtk= 1.00000, kpt= 0.9028 0.4028 1.1944 (reduced coord)
|
|
-0.20792 0.04239 0.14893 0.20522 0.65062 0.78239 0.84324 0.92556
|
|
1.16476 1.24033 1.42734 1.56658
|
|
kpt# 42, nband= 12, wtk= 1.00000, kpt= 0.9167 0.4167 1.1667 (reduced coord)
|
|
-0.20995 0.01466 0.17293 0.22470 0.65948 0.79532 0.85679 0.89561
|
|
1.14835 1.24861 1.40221 1.51513
|
|
kpt# 43, nband= 12, wtk= 1.00000, kpt= 0.9306 0.4306 1.1389 (reduced coord)
|
|
-0.20883 -0.01410 0.19952 0.24415 0.66986 0.77920 0.85871 0.90334
|
|
1.14188 1.25880 1.37984 1.46598
|
|
kpt# 44, nband= 12, wtk= 1.00000, kpt= 0.9444 0.4444 1.1111 (reduced coord)
|
|
-0.20502 -0.04155 0.22688 0.26205 0.68274 0.76058 0.82450 0.94266
|
|
1.14603 1.27058 1.36161 1.42457
|
|
kpt# 45, nband= 12, wtk= 1.00000, kpt= 0.9583 0.4583 1.0833 (reduced coord)
|
|
-0.19939 -0.06566 0.25253 0.27689 0.69662 0.74597 0.79443 0.96746
|
|
1.15987 1.28385 1.34959 1.39417
|
|
kpt# 46, nband= 12, wtk= 1.00000, kpt= 0.9722 0.4722 1.0556 (reduced coord)
|
|
-0.19163 -0.08662 0.27533 0.28967 0.71131 0.73033 0.77151 0.97569
|
|
1.18367 1.29490 1.35012 1.37558
|
|
kpt# 47, nband= 12, wtk= 1.00000, kpt= 0.9861 0.4861 1.0278 (reduced coord)
|
|
-0.18257 -0.09737 0.29095 0.32332 0.71800 0.74929 0.75988 0.98016
|
|
1.20325 1.30029 1.36829 1.42708
|
|
kpt# 48, nband= 12, wtk= 1.00000, kpt= 1.0000 0.5000 1.0000 (reduced coord)
|
|
-0.17516 -0.10351 0.29697 0.33698 0.71901 0.75111 0.75969 0.97588
|
|
1.21579 1.30330 1.39584 1.44072
|
|
kpt# 49, nband= 12, wtk= 1.00000, kpt= 0.9750 0.5000 1.0250 (reduced coord)
|
|
-0.17192 -0.10873 0.29208 0.29646 0.71643 0.72446 0.75117 0.99090
|
|
1.19772 1.30426 1.36257 1.38852
|
|
kpt# 50, nband= 12, wtk= 1.00000, kpt= 0.9500 0.5000 1.0500 (reduced coord)
|
|
-0.16952 -0.10457 0.26910 0.28199 0.71041 0.72506 0.77329 0.98893
|
|
1.17354 1.30317 1.35305 1.38729
|
|
kpt# 51, nband= 12, wtk= 1.00000, kpt= 0.9250 0.5000 1.0750 (reduced coord)
|
|
-0.16396 -0.09679 0.23632 0.26506 0.70038 0.73333 0.80961 0.98302
|
|
1.13943 1.30109 1.35135 1.40283
|
|
kpt# 52, nband= 12, wtk= 1.00000, kpt= 0.9000 0.5000 1.1000 (reduced coord)
|
|
-0.15522 -0.08578 0.19951 0.24366 0.69588 0.74243 0.85315 0.97170
|
|
1.10133 1.29631 1.35775 1.43406
|
|
kpt# 53, nband= 12, wtk= 1.00000, kpt= 0.8750 0.5000 1.1250 (reduced coord)
|
|
-0.14327 -0.07194 0.16168 0.21816 0.69787 0.75297 0.89496 0.95560
|
|
1.06767 1.28825 1.37134 1.47592
|
|
kpt# 54, nband= 12, wtk= 1.00000, kpt= 0.8500 0.5000 1.1500 (reduced coord)
|
|
-0.12813 -0.05597 0.12509 0.18963 0.70630 0.76490 0.91889 0.93651
|
|
1.05412 1.27676 1.39128 1.52006
|
|
kpt# 55, nband= 12, wtk= 1.00000, kpt= 0.8250 0.5000 1.1750 (reduced coord)
|
|
-0.10992 -0.03943 0.09220 0.15946 0.72049 0.77759 0.91063 0.91621
|
|
1.07439 1.26151 1.41698 1.55465
|
|
kpt# 56, nband= 12, wtk= 1.00000, kpt= 0.8000 0.5000 1.2000 (reduced coord)
|
|
-0.08899 -0.02671 0.06781 0.12913 0.73942 0.78914 0.88648 0.89619
|
|
1.11258 1.24218 1.44826 1.56701
|
|
kpt# 57, nband= 12, wtk= 1.00000, kpt= 0.7750 0.5000 1.2250 (reduced coord)
|
|
-0.06624 -0.02739 0.06161 0.10034 0.76145 0.79373 0.86684 0.87802
|
|
1.15260 1.21815 1.48446 1.55326
|
|
kpt# 58, nband= 12, wtk= 1.00000, kpt= 0.7500 0.5000 1.2500 (reduced coord)
|
|
-0.04379 -0.04379 0.07578 0.07578 0.78270 0.78270 0.86526 0.86526
|
|
1.18834 1.18834 1.52196 1.52196
|
|
kpt# 59, nband= 12, wtk= 1.00000, kpt= 0.7857 0.5000 1.2857 (reduced coord)
|
|
-0.04620 -0.04620 0.08015 0.08015 0.75739 0.75739 0.88927 0.88927
|
|
1.19077 1.19077 1.52372 1.52372
|
|
kpt# 60, nband= 12, wtk= 1.00000, kpt= 0.8214 0.5000 1.3214 (reduced coord)
|
|
-0.05228 -0.05228 0.09188 0.09188 0.71289 0.71289 0.92941 0.92941
|
|
1.19812 1.19812 1.52917 1.52917
|
|
kpt# 61, nband= 12, wtk= 1.00000, kpt= 0.8571 0.5000 1.3571 (reduced coord)
|
|
-0.05979 -0.05979 0.10806 0.10806 0.66796 0.66796 0.96622 0.96622
|
|
1.21033 1.21033 1.53876 1.53876
|
|
kpt# 62, nband= 12, wtk= 1.00000, kpt= 0.8929 0.5000 1.3929 (reduced coord)
|
|
-0.06693 -0.06693 0.12563 0.12563 0.62770 0.62770 0.99476 0.99476
|
|
1.22617 1.22617 1.55289 1.55289
|
|
kpt# 63, nband= 12, wtk= 1.00000, kpt= 0.9286 0.5000 1.4286 (reduced coord)
|
|
-0.07259 -0.07259 0.14159 0.14159 0.59543 0.59543 1.01387 1.01387
|
|
1.24231 1.24231 1.57072 1.57072
|
|
kpt# 64, nband= 12, wtk= 1.00000, kpt= 0.9643 0.5000 1.4643 (reduced coord)
|
|
-0.07618 -0.07618 0.15293 0.15293 0.57428 0.57428 1.02450 1.02450
|
|
1.25435 1.25435 1.58800 1.58800
|
|
kpt# 65, nband= 12, wtk= 1.00000, kpt= 1.0000 0.5000 1.5000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
kpt# 66, nband= 12, wtk= 1.00000, kpt= 0.9750 0.4750 1.4500 (reduced coord)
|
|
-0.10669 -0.04610 0.15577 0.15600 0.56289 0.58016 1.02274 1.02390
|
|
1.25173 1.26006 1.59391 1.59564
|
|
kpt# 67, nband= 12, wtk= 1.00000, kpt= 0.9500 0.4500 1.4000 (reduced coord)
|
|
-0.13344 -0.01355 0.15185 0.15371 0.56812 0.60228 1.00555 1.01391
|
|
1.24345 1.25359 1.58468 1.59747
|
|
kpt# 68, nband= 12, wtk= 1.00000, kpt= 0.9250 0.4250 1.3500 (reduced coord)
|
|
-0.15735 0.01873 0.14571 0.15240 0.58182 0.63228 0.97511 1.00011
|
|
1.23806 1.23975 1.56397 1.60216
|
|
kpt# 69, nband= 12, wtk= 1.00000, kpt= 0.9000 0.4000 1.3000 (reduced coord)
|
|
-0.17824 0.04738 0.13819 0.15596 0.60282 0.66880 0.93408 0.98380
|
|
1.22020 1.23525 1.53047 1.60863
|
|
kpt# 70, nband= 12, wtk= 1.00000, kpt= 0.8750 0.3750 1.2500 (reduced coord)
|
|
-0.19601 0.06698 0.13026 0.16982 0.62978 0.70972 0.88781 0.96526
|
|
1.19696 1.23154 1.48548 1.61508
|
|
kpt# 71, nband= 12, wtk= 1.00000, kpt= 0.8500 0.3500 1.2000 (reduced coord)
|
|
-0.21074 0.07535 0.12269 0.19598 0.66070 0.75009 0.84558 0.94447
|
|
1.17290 1.22628 1.43334 1.62041
|
|
kpt# 72, nband= 12, wtk= 1.00000, kpt= 0.8250 0.3250 1.1500 (reduced coord)
|
|
-0.22218 0.07682 0.11648 0.22768 0.69494 0.75950 0.83749 0.92162
|
|
1.14954 1.21601 1.38280 1.62317
|
|
kpt# 73, nband= 12, wtk= 1.00000, kpt= 0.8000 0.3000 1.1000 (reduced coord)
|
|
-0.23044 0.07599 0.11253 0.25868 0.72978 0.73246 0.87392 0.89736
|
|
1.13097 1.20003 1.34477 1.62578
|
|
kpt# 74, nband= 12, wtk= 1.00000, kpt= 0.7750 0.2750 1.0500 (reduced coord)
|
|
-0.23591 0.07525 0.11146 0.27612 0.70221 0.75714 0.87407 0.90848
|
|
1.12021 1.17360 1.32569 1.68459
|
|
kpt# 75, nband= 12, wtk= 1.00000, kpt= 0.7500 0.2500 1.0000 (reduced coord)
|
|
-0.23757 0.07487 0.11066 0.28385 0.69241 0.77051 0.86290 0.92342
|
|
1.11633 1.16274 1.31808 1.68043
|
|
kpt# 76, nband= 12, wtk= 1.00000, kpt= 0.7250 0.2250 0.9500 (reduced coord)
|
|
-0.23590 0.07540 0.11196 0.27566 0.70223 0.75718 0.87532 0.90774
|
|
1.12019 1.17765 1.32276 1.68067
|
|
kpt# 77, nband= 12, wtk= 1.00000, kpt= 0.7000 0.2000 0.9000 (reduced coord)
|
|
-0.23090 0.07657 0.11528 0.25419 0.72671 0.73019 0.87224 0.89980
|
|
1.13155 1.20531 1.34269 1.68521
|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.6750 0.1750 0.8500 (reduced coord)
|
|
-0.22258 0.07749 0.12044 0.22524 0.69658 0.75668 0.83836 0.92576
|
|
1.14957 1.22691 1.38207 1.69369
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.6500 0.1500 0.8000 (reduced coord)
|
|
-0.21099 0.07611 0.12719 0.19528 0.66504 0.74862 0.84715 0.95005
|
|
1.17277 1.23802 1.43582 1.70616
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.6250 0.1250 0.7500 (reduced coord)
|
|
-0.19615 0.06840 0.13510 0.17132 0.63634 0.71127 0.89015 0.97201
|
|
1.19911 1.24322 1.49258 1.72345
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.6000 0.1000 0.7000 (reduced coord)
|
|
-0.17812 0.05033 0.14355 0.15917 0.61222 0.67225 0.93702 0.99168
|
|
1.22564 1.24837 1.54255 1.74776
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.5750 0.0750 0.6500 (reduced coord)
|
|
-0.15697 0.02365 0.15183 0.15792 0.59432 0.63737 0.97863 1.00904
|
|
1.24504 1.26308 1.58088 1.77807
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.5500 0.0500 0.6000 (reduced coord)
|
|
-0.13278 -0.00649 0.15921 0.16284 0.58398 0.60863 1.01036 1.02381
|
|
1.25607 1.28946 1.60758 1.80890
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.5250 0.0250 0.5500 (reduced coord)
|
|
-0.08837 -0.04355 0.16453 0.16555 0.57965 0.62481 1.02601 1.03065
|
|
1.26437 1.29018 1.59784 1.76938
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.5000 (reduced coord)
|
|
-0.07493 -0.06012 0.16812 0.16945 0.58091 0.61433 1.03367 1.03559
|
|
1.27434 1.29907 1.60016 1.79813
|
|
Eigenvalues ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 1.0000 0.0000 0.5000 (reduced coord)
|
|
-4.94092 -3.00112 7.95971 8.14687 19.49932 19.60784 20.30715 26.50741
|
|
32.73170 35.19067 37.03248 37.20707
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.9583 0.0000 0.5000 (reduced coord)
|
|
-4.98795 -2.88326 7.81139 7.97642 19.32639 19.72325 20.42514 26.51785
|
|
32.50249 35.21849 36.94396 37.12610
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.9167 0.0000 0.5000 (reduced coord)
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|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.6750 0.1750 0.8500 (reduced coord)
|
|
-6.05682 2.10874 3.27727 6.12900 18.95494 20.59037 22.81299 25.19116
|
|
31.28133 33.38604 37.60794 46.08772
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.6500 0.1500 0.8000 (reduced coord)
|
|
-5.74124 2.07112 3.46099 5.31378 18.09654 20.37089 23.05218 25.85221
|
|
31.91280 33.68820 39.07070 46.42700
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.6250 0.1250 0.7500 (reduced coord)
|
|
-5.33750 1.86119 3.67622 4.66180 17.31566 19.35471 24.22217 26.44969
|
|
32.62940 33.82969 40.61505 46.89742
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.6000 0.1000 0.7000 (reduced coord)
|
|
-4.84701 1.36965 3.90627 4.33136 16.65933 18.29292 25.49762 26.98496
|
|
33.35132 33.96976 41.97498 47.55884
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.5750 0.0750 0.6500 (reduced coord)
|
|
-4.27149 0.64363 4.13146 4.29719 16.17240 17.34360 26.62985 27.45741
|
|
33.87913 34.37024 43.01788 48.38368
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.5500 0.0500 0.6000 (reduced coord)
|
|
-3.61322 -0.17661 4.33238 4.43102 15.89091 16.56160 27.49334 27.85934
|
|
34.17949 35.08795 43.74448 49.22259
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.5250 0.0250 0.5500 (reduced coord)
|
|
-2.40464 -1.18513 4.47708 4.50495 15.77309 17.00202 27.91923 28.04543
|
|
34.40515 35.10748 43.47944 48.14741
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.5000 (reduced coord)
|
|
-2.03908 -1.63582 4.57476 4.61106 15.80735 16.71666 28.12756 28.17991
|
|
34.67652 35.34944 43.54269 48.92963
|
|
|
|
================================================================================
|
|
== DATASET 66 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 66, }
|
|
dimensions: {natom: 2, nkpt: 85, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 62.
|
|
|
|
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 65.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 61.
|
|
|
|
mkfilename : get1den/=0, take file _DEN from output of DATASET 64.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.5000 0.0000 0.5000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 1.93591
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
|
|
- 6.00000 4.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 4.35103316
|
|
--- l ekb(1:nproj) -->
|
|
0 6.431505 0.400560
|
|
1 -4.185684 -0.892924
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 2 ipert= 1
|
|
3) idir= 3 ipert= 1
|
|
4) idir= 1 ipert= 2
|
|
5) idir= 2 ipert= 2
|
|
6) idir= 3 ipert= 2
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.517E-10; max= 99.936E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.98803760E+04 eigvalue= -8.89405928E+02 local= -1.02166983E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.98783324E+02 Hartree= 5.27641203E+01 xc= -1.05365453E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.16884737E+03 enl0= 9.00236031E+03 enl1= -5.08166631E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.10277394E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730977E+01 fr.nonlo= 2.61571495E+04 Ewald= 4.53563294E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717694E+00 frxc 2 = 8.46330750E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5226395656E+04 Ha. Also 2DEtotal= 0.142217458401E+06 eV
|
|
(2DErelax= -2.1027739406E+04 Ha. 2DEnonrelax= 2.6254135062E+04 Ha)
|
|
( non-var. 2DEtotal : 7.4641186415E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 37.276E-10; max= 99.672E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.01420810E+04 eigvalue= -9.02209648E+02 local= -1.04037055E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.67876413E+02 Hartree= 3.97427362E+01 xc= -1.05897760E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.18173912E+03 enl0= 9.46670994E+03 enl1= -5.21503912E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.18044997E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730947E+01 fr.nonlo= 2.67238446E+04 Ewald= 2.97738910E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717693E+00 frxc 2 = 8.46330738E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5000747949E+04 Ha. Also 2DEtotal= 0.136077272032E+06 eV
|
|
(2DErelax= -2.1804499721E+04 Ha. 2DEnonrelax= 2.6805247670E+04 Ha)
|
|
( non-var. 2DEtotal : 6.4611384345E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.287E-10; max= 99.948E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.98598313E+04 eigvalue= -8.94021829E+02 local= -1.01758346E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.98783241E+02 Hartree= 5.27641242E+01 xc= -1.05365753E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.24301760E+03 enl0= 8.95008394E+03 enl1= -5.08779461E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.10514254E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730946E+01 fr.nonlo= 2.61945348E+04 Ewald= 4.53563294E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717692E+00 frxc 2 = 8.46330734E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5240094917E+04 Ha. Also 2DEtotal= 0.142590234260E+06 eV
|
|
(2DErelax= -2.1051425411E+04 Ha. 2DEnonrelax= 2.6291520329E+04 Ha)
|
|
( non-var. 2DEtotal : 7.5315566224E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 37.106E-10; max= 99.936E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.98777077E+04 eigvalue= -8.89186795E+02 local= -1.02157623E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.98783908E+02 Hartree= 5.27641987E+01 xc= -1.05366398E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.17397949E+03 enl0= 9.00244953E+03 enl1= -5.08211020E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.10284708E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730985E+01 fr.nonlo= 2.61571261E+04 Ewald= 4.53563294E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717665E+00 frxc 2 = 8.46330874E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5225640882E+04 Ha. Also 2DEtotal= 0.142196919957E+06 eV
|
|
(2DErelax= -2.1028470754E+04 Ha. 2DEnonrelax= 2.6254111636E+04 Ha)
|
|
( non-var. 2DEtotal : 7.4416867024E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 37.253E-10; max= 99.286E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.01405029E+04 eigvalue= -9.02294997E+02 local= -1.04037848E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.67877742E+02 Hartree= 3.97431835E+01 xc= -1.05899517E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.18386106E+03 enl0= 9.46751587E+03 enl1= -5.21508961E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.18038205E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730990E+01 fr.nonlo= 2.67238890E+04 Ewald= 2.97738910E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717669E+00 frxc 2 = 8.46330892E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5001471576E+04 Ha. Also 2DEtotal= 0.136096962922E+06 eV
|
|
(2DErelax= -2.1803820538E+04 Ha. 2DEnonrelax= 2.6805292114E+04 Ha)
|
|
( non-var. 2DEtotal : 6.4590520600E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.121E-10; max= 99.871E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.98565163E+04 eigvalue= -8.93775151E+02 local= -1.01744436E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.98782970E+02 Hartree= 5.27639430E+01 xc= -1.05365478E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.24882349E+03 enl0= 8.94971809E+03 enl1= -5.08815437E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.10512603E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22731006E+01 fr.nonlo= 2.61945542E+04 Ewald= 4.53563294E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717668E+00 frxc 2 = 8.46330891E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5240279527E+04 Ha. Also 2DEtotal= 0.142595257744E+06 eV
|
|
(2DErelax= -2.1051260261E+04 Ha. 2DEnonrelax= 2.6291539788E+04 Ha)
|
|
( non-var. 2DEtotal : 7.5137643870E+02 Ha)
|
|
|
|
Components of the Sternheimer part only of the second-order derivatives of the electronic energy,
|
|
EIGR2D, in Ha unit.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -6.5559854228E+00 0.0000000000E+00
|
|
1 1 2 1 -1.8392171404E+00 4.2164385424E-03
|
|
1 1 3 1 -1.7675376575E+00 -1.4898539520E-02
|
|
2 1 1 1 -1.8392171404E+00 -4.2164385424E-03
|
|
2 1 2 1 -3.6821102800E+00 0.0000000000E+00
|
|
2 1 3 1 -1.8397721361E+00 3.9937423845E-03
|
|
3 1 1 1 -1.7675376575E+00 1.4898539520E-02
|
|
3 1 2 1 -1.8397721361E+00 -3.9937423845E-03
|
|
3 1 3 1 -3.5052098997E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 3.6307203273E+00 0.0000000000E+00
|
|
1 1 2 1 8.0311767948E-02 -7.5430398319E-03
|
|
1 1 3 1 3.5302321878E+00 9.9963850216E-02
|
|
2 1 1 1 8.0311767948E-02 7.5430398319E-03
|
|
2 1 2 1 1.7954560071E-03 0.0000000000E+00
|
|
2 1 3 1 7.7671421332E-02 9.3783034955E-03
|
|
3 1 1 1 3.5302321878E+00 -9.9963850216E-02
|
|
3 1 2 1 7.7671421332E-02 -9.3783034955E-03
|
|
3 1 3 1 3.4572026176E+00 0.0000000000E+00
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 746.4118641442 0.0000000000
|
|
1 1 2 1 -35.5697123227 -209.1151873209
|
|
1 1 3 1 438.2458575063 -463.1192314266
|
|
1 1 1 2 67.5359276991 128.7950318346
|
|
1 1 2 2 81.5206515027 276.7600236531
|
|
1 1 3 2 30.4021742139 148.6188600292
|
|
|
|
2 1 1 1 50.4855619275 282.1864499070
|
|
2 1 2 1 646.1138434419 0.0000000000
|
|
2 1 3 1 87.5183338117 -473.8178373154
|
|
2 1 1 2 -104.7629087807 168.1565564645
|
|
2 1 2 2 -153.3985506976 149.6895614560
|
|
2 1 3 2 -77.7585822178 62.1265836269
|
|
|
|
3 1 1 1 452.6586723023 465.3217313358
|
|
3 1 2 1 11.9187326487 496.4136657661
|
|
3 1 3 1 753.1556622319 0.0000000000
|
|
3 1 1 2 -13.8673781398 54.6751247690
|
|
3 1 2 2 28.6010122926 205.2772767037
|
|
3 1 3 2 43.9063140285 191.9126321492
|
|
|
|
1 2 1 1 64.2011064327 -129.8218020550
|
|
1 2 2 1 83.3898071865 -279.0544461263
|
|
1 2 3 1 32.0356295052 -146.7143330785
|
|
1 2 1 2 744.1686702360 0.0000000000
|
|
1 2 2 2 -37.4753140109 210.2122099908
|
|
1 2 3 2 441.0008691072 462.2926441199
|
|
|
|
2 2 1 1 -106.1459818848 -169.5975597712
|
|
2 2 2 1 -152.1392130795 -149.6277329134
|
|
2 2 3 1 -78.4351287965 -60.0167272305
|
|
2 2 1 2 50.1749152517 -284.1504557722
|
|
2 2 2 2 645.9052059874 0.0000000000
|
|
2 2 3 2 87.5586394684 474.1545157124
|
|
|
|
3 2 1 1 -12.5303869271 -55.3051842179
|
|
3 2 2 1 30.4957205835 -202.5361834526
|
|
3 2 3 1 41.2544263433 -190.2868687450
|
|
3 2 1 2 454.8819822987 -465.9419606312
|
|
3 2 2 2 10.0792565620 -496.8426191855
|
|
3 2 3 2 751.3764386875 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 30.0590117828 -1.1822959288
|
|
1 1 2 1 -11.9949339683 0.7020600040
|
|
1 1 3 1 1.0752070016 32.8518708966
|
|
1 1 1 2 -1.8944054245 2.0107566857
|
|
1 1 2 2 -0.9898293900 2.7213217330
|
|
1 1 3 2 -7.3667457728 1.4997681698
|
|
|
|
2 1 1 1 -16.0353852450 2.5779416831
|
|
2 1 2 1 65.5861742162 -2.0977057583
|
|
2 1 3 1 -14.0288242960 10.3182292693
|
|
2 1 1 2 5.7715681603 13.3639478138
|
|
2 1 2 2 1.0543744882 -0.8669888529
|
|
2 1 3 2 6.0572509615 1.5543813040
|
|
|
|
3 1 1 1 0.6058757741 -32.7530057181
|
|
3 1 2 1 -10.8129583103 -9.3039542613
|
|
3 1 3 1 26.2650478622 1.0834307504
|
|
3 1 1 2 -3.7791419283 -0.0509777075
|
|
3 1 2 2 -0.3174327257 0.8963394999
|
|
3 1 3 2 -0.7311263706 9.9788962769
|
|
|
|
1 2 1 1 -2.0507434560 -1.8318178951
|
|
1 2 2 1 -1.0562192208 -2.8180669577
|
|
1 2 3 1 -7.1527319607 -1.4498988461
|
|
1 2 1 2 29.8616787060 1.2321555094
|
|
1 2 2 2 -11.9993230978 -0.6997032504
|
|
1 2 3 2 1.2661430476 -32.9702280503
|
|
|
|
2 2 1 1 5.8339036677 -13.3185864805
|
|
2 2 2 1 0.9766925093 0.8853875481
|
|
2 2 3 1 6.1073379084 -1.5824679504
|
|
2 2 1 2 -16.1002866056 -2.6192153275
|
|
2 2 2 2 65.6930672400 2.0867630685
|
|
2 2 3 2 -14.1226656450 -10.2469675257
|
|
|
|
3 2 1 1 -3.5345607560 0.0342042213
|
|
3 2 2 1 -0.4000232896 -0.7723463330
|
|
3 2 3 1 -0.9203257584 -10.1853802215
|
|
3 2 1 2 0.8095970400 32.8064185869
|
|
3 2 2 2 -10.8113389126 9.2285505032
|
|
3 2 3 2 26.0489931118 -1.0683460460
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.50000
|
|
Phonon energies in Hartree :
|
|
-2.488428E-02 -1.881130E-02 4.690626E-02 5.198387E-02 5.731490E-02
|
|
6.251094E-02
|
|
Phonon energies in meV :
|
|
- -6.771358E+02 -5.118816E+02 1.276384E+03 1.414553E+03 1.559618E+03
|
|
- 1.701009E+03
|
|
Phonon frequencies in cm-1 :
|
|
- -5.461469E+03 -4.128604E+03 1.029473E+04 1.140914E+04 1.257917E+04
|
|
- 1.371957E+04
|
|
Phonon frequencies in Thz :
|
|
- -1.637307E+02 -1.237724E+02 3.086284E+02 3.420375E+02 3.771140E+02
|
|
- 4.113022E+02
|
|
Phonon energies in Kelvin :
|
|
- -7.857826E+03 -5.940132E+03 1.481181E+04 1.641519E+04 1.809859E+04
|
|
- 1.973937E+04
|
|
Components of second-order derivatives of the electronic energy, EIGR2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -2.2424518202E+01 0.0000000000E+00
|
|
1 1 2 1 -2.8993984580E+00 3.1758735650E-03
|
|
1 1 3 1 -1.7759125953E+01 -2.9420778587E-01
|
|
2 1 1 1 -2.8993984580E+00 -3.1758735650E-03
|
|
2 1 2 1 -5.1250194509E+00 0.0000000000E+00
|
|
2 1 3 1 -2.8431184692E+00 -2.8547255511E-03
|
|
3 1 1 1 -1.7759125953E+01 2.9420778587E-01
|
|
3 1 2 1 -2.8431184692E+00 2.8547255511E-03
|
|
3 1 3 1 -2.4335823244E+01 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 3.6307203273E+00 0.0000000000E+00
|
|
1 1 2 1 8.0311767948E-02 -7.5430398319E-03
|
|
1 1 3 1 3.5302321878E+00 9.9963850216E-02
|
|
2 1 1 1 8.0311767948E-02 7.5430398319E-03
|
|
2 1 2 1 1.7954560071E-03 0.0000000000E+00
|
|
2 1 3 1 7.7671421332E-02 9.3783034955E-03
|
|
3 1 1 1 3.5302321878E+00 -9.9963850216E-02
|
|
3 1 2 1 7.7671421332E-02 -9.3783034955E-03
|
|
3 1 3 1 3.4572026176E+00 0.0000000000E+00
|
|
|
|
================================================================================
|
|
|
|
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
|
|
Warning : the total shift must be computed through anaddb,
|
|
here, only the contribution of one q point is printed.
|
|
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
|
|
|
|
Eigenvalues (hartree) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 85 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.00164 -0.00146 -0.00453 -0.00453 -0.00712 -0.00712 -0.00001 -0.00472
|
|
-0.00442 -0.00536 -0.00259 -0.00259
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.04474 -0.03982 -0.12320 -0.12320 -0.19375 -0.19375 -0.00037 -0.12833
|
|
-0.12021 -0.14592 -0.07040 -0.07040
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 71 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 71, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
|
|
- 6.00000 4.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 4.35103316
|
|
--- l ekb(1:nproj) -->
|
|
0 6.431505 0.400560
|
|
1 -4.185684 -0.892924
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 796.875 796.819
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 71, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -11.922725882413 -1.192E+01 2.911E-01 8.328E+01
|
|
ETOT 2 -11.945614661826 -2.289E-02 4.807E-04 2.574E-01
|
|
ETOT 3 -11.945657908321 -4.325E-05 1.083E-04 1.417E-02
|
|
ETOT 4 -11.945656809427 1.099E-06 1.813E-04 1.334E-02
|
|
ETOT 5 -11.945661647118 -4.838E-06 4.552E-05 6.709E-05
|
|
ETOT 6 -11.945661669075 -2.196E-08 7.565E-05 1.946E-07
|
|
ETOT 7 -11.945661669117 -4.190E-11 1.774E-05 2.109E-10
|
|
|
|
At SCF step 7 vres2 = 2.11E-10 < tolvrs= 1.00E-08 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633560E-10
|
|
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886231E-09
|
|
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220361E-10
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 71, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: -4.190E-11, res2: 2.109E-10, residm: 1.774E-05, diffor: null, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.11969954E-03, 5.46220361E-10, 1.60886231E-09, ]
|
|
- [ 5.46220361E-10, -1.11969968E-03, -2.37633560E-10, ]
|
|
- [ 1.60886231E-09, -2.37633560E-10, -1.11969963E-03, ]
|
|
pressure_GPa: 3.2943E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -5.55241283E-09, 5.17370941E-08, 1.98690828E-08, ]
|
|
- [ 5.55241283E-09, -5.17370941E-08, -1.98690828E-08, ]
|
|
force_length_stats: {min: 5.56986234E-08, max: 5.56986234E-08, mean: 5.56986234E-08, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 18.537E-08; max= 17.738E-06
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 1.6874E-07; max dE/dt= 2.5063E-07; dE/dt below (all hartree)
|
|
1 -0.000000227342 -0.000000033092 -0.000000110461
|
|
2 0.000000250629 0.000000062472 0.000000197822
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000555241 0.00000005173709 0.00000001986908
|
|
2 0.00000000555241 -0.00000005173709 -0.00000001986908
|
|
frms,max,avg= 3.2157615E-08 5.1737094E-08 -7.000E-09 -6.088E-09 2.599E-09 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000028551652 0.00000266042812 0.00000102170923
|
|
2 0.00000028551652 -0.00000266042812 -0.00000102170923
|
|
frms,max,avg= 1.6536109E-06 2.6604281E-06 -3.600E-07 -3.130E-07 1.336E-07 e/A
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS71_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.39943 Average Vxc (hartree)= -0.50614
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39271 1.40208
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 10.86906 Average Vxc (eV)= -13.77273
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
|
|
29.91320 37.89256 37.89763 38.15260
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 71, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.14467682998358E+00
|
|
hartree : 1.03359821989624E+00
|
|
xc : -4.39530758336601E+00
|
|
Ewald energy : -1.29121750870816E+01
|
|
psp_core : 9.36307617913891E-01
|
|
local_psp : -4.85465180578579E+00
|
|
non_local_psp : -8.98109860677279E-01
|
|
total_energy : -1.19456616691169E+01
|
|
total_energy_eV : -3.25057985140029E+02
|
|
band_energy : 6.06254650255859E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633560E-10
|
|
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886231E-09
|
|
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220361E-10
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.2943E+01 GPa]
|
|
- sigma(1 1)= -3.29426922E+01 sigma(3 2)= -6.99141954E-06
|
|
- sigma(2 2)= -3.29426964E+01 sigma(3 1)= 4.73343553E-05
|
|
- sigma(3 3)= -3.29426948E+01 sigma(2 1)= 1.60703551E-05
|
|
|
|
================================================================================
|
|
== DATASET 72 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 72, }
|
|
dimensions: {natom: 2, nkpt: 85, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 71.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 71.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file teph_tdep_legacy_4o_DS71_WFK.nc
|
|
|
|
================================================================================
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS72_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
1.15E-14 8.93E-15 1.49E-14 1.23E-14 1.30E-14 1.65E-14 1.37E-14 2.13E-14
|
|
1.89E-14 1.73E-14 4.05E-14 2.38E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
Non-SCF case, kpt 2 ( 0.45833 0.00000 0.00000), residuals and eigenvalues=
|
|
9.65E-09 1.43E-09 7.19E-09 7.19E-09 3.93E-09 3.93E-09 3.29E-09 2.99E-09
|
|
1.71E-09 3.73E-09 1.37E-09 1.37E-09
|
|
-2.0096E-01 -9.1268E-02 2.9321E-01 2.9321E-01 7.0843E-01 7.0843E-01
|
|
7.4185E-01 9.6702E-01 1.1952E+00 1.2972E+00 1.3447E+00 1.3447E+00
|
|
Non-SCF case, kpt 3 ( 0.41667 0.00000 0.00000), residuals and eigenvalues=
|
|
6.41E-09 1.10E-09 9.51E-09 9.51E-09 1.00E-09 1.00E-09 3.79E-09 1.56E-09
|
|
1.56E-09 3.81E-09 4.46E-09 4.46E-09
|
|
-2.3215E-01 -5.1166E-02 2.9666E-01 2.9666E-01 7.0803E-01 7.0803E-01
|
|
7.3925E-01 9.6619E-01 1.1849E+00 1.3079E+00 1.3170E+00 1.3170E+00
|
|
Non-SCF case, kpt 4 ( 0.37500 0.00000 0.00000), residuals and eigenvalues=
|
|
3.43E-09 5.99E-09 1.17E-09 1.17E-09 9.27E-09 9.27E-09 3.72E-09 7.99E-09
|
|
2.21E-09 3.96E-09 3.96E-09 9.27E-10
|
|
-2.6362E-01 -4.9704E-03 3.0236E-01 3.0236E-01 7.0660E-01 7.0660E-01
|
|
7.3482E-01 9.6426E-01 1.1740E+00 1.2844E+00 1.2844E+00 1.3188E+00
|
|
Non-SCF case, kpt 5 ( 0.33333 0.00000 0.00000), residuals and eigenvalues=
|
|
9.82E-10 1.49E-09 2.61E-09 2.61E-09 2.45E-09 2.45E-09 6.12E-10 2.19E-09
|
|
6.47E-09 1.59E-09 1.59E-09 5.80E-09
|
|
-2.9285E-01 4.4556E-02 3.1026E-01 3.1026E-01 7.0313E-01 7.0313E-01
|
|
7.2835E-01 9.6070E-01 1.1651E+00 1.2550E+00 1.2550E+00 1.3264E+00
|
|
Non-SCF case, kpt 6 ( 0.29167 0.00000 0.00000), residuals and eigenvalues=
|
|
5.53E-09 4.18E-09 4.12E-09 4.12E-09 4.04E-09 4.04E-09 1.48E-09 4.70E-09
|
|
1.37E-09 9.24E-09 9.24E-09 2.27E-09
|
|
-3.1913E-01 9.6340E-02 3.2023E-01 3.2023E-01 6.9648E-01 6.9648E-01
|
|
7.1960E-01 9.5540E-01 1.1588E+00 1.2336E+00 1.2336E+00 1.3298E+00
|
|
Non-SCF case, kpt 7 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
1.61E-09 2.02E-09 3.00E-09 1.07E-09 3.40E-09 2.63E-09 2.07E-09 2.67E-09
|
|
1.36E-09 1.97E-09 2.81E-09 1.98E-09
|
|
-3.4215E-01 1.4960E-01 3.3207E-01 3.3207E-01 6.8591E-01 6.8591E-01
|
|
7.0811E-01 9.4864E-01 1.1534E+00 1.2231E+00 1.2231E+00 1.3309E+00
|
|
Non-SCF case, kpt 8 ( 0.20833 0.00000 0.00000), residuals and eigenvalues=
|
|
5.42E-09 1.22E-09 1.49E-09 1.75E-09 2.71E-09 8.83E-09 9.89E-09 1.14E-09
|
|
8.34E-10 2.68E-09 7.11E-09 2.57E-09
|
|
-3.6179E-01 2.0345E-01 3.4542E-01 3.4542E-01 6.7142E-01 6.7142E-01
|
|
6.9347E-01 9.4124E-01 1.1464E+00 1.2247E+00 1.2247E+00 1.3338E+00
|
|
Non-SCF case, kpt 9 ( 0.16667 0.00000 0.00000), residuals and eigenvalues=
|
|
1.58E-09 5.35E-10 1.57E-09 8.20E-09 1.83E-09 3.70E-09 6.55E-09 2.72E-09
|
|
4.36E-10 5.43E-09 7.92E-09 4.74E-09
|
|
-3.7794E-01 2.5665E-01 3.5971E-01 3.5971E-01 6.5401E-01 6.5401E-01
|
|
6.7537E-01 9.3406E-01 1.1361E+00 1.2386E+00 1.2386E+00 1.3423E+00
|
|
Non-SCF case, kpt 10 ( 0.12500 0.00000 0.00000), residuals and eigenvalues=
|
|
5.55E-09 3.60E-09 4.62E-09 5.59E-09 3.52E-09 3.10E-09 3.16E-09 4.36E-09
|
|
2.92E-09 3.57E-09 2.98E-09 1.58E-09
|
|
-3.9054E-01 3.0738E-01 3.7401E-01 3.7401E-01 6.3566E-01 6.3566E-01
|
|
6.5402E-01 9.2786E-01 1.1235E+00 1.2639E+00 1.2639E+00 1.3576E+00
|
|
Non-SCF case, kpt 11 ( 0.08333 0.00000 0.00000), residuals and eigenvalues=
|
|
7.43E-09 9.42E-10 1.40E-09 2.47E-09 7.88E-09 8.99E-10 6.16E-09 5.30E-09
|
|
5.58E-09 5.11E-09 1.44E-07 1.25E-06
|
|
-3.9957E-01 3.5250E-01 3.8681E-01 3.8681E-01 6.1898E-01 6.1898E-01
|
|
6.3109E-01 9.2314E-01 1.1112E+00 1.2995E+00 1.2995E+00 1.3769E+00
|
|
Non-SCF case, kpt 12 ( 0.04167 0.00000 0.00000), residuals and eigenvalues=
|
|
4.11E-10 1.86E-09 5.04E-09 7.43E-09 9.10E-09 6.84E-10 4.54E-09 3.83E-09
|
|
3.87E-09 2.14E-09 3.35E-08 8.48E-07
|
|
-4.0500E-01 3.8623E-01 3.9601E-01 3.9601E-01 6.0702E-01 6.0702E-01
|
|
6.1115E-01 9.2022E-01 1.1024E+00 1.3442E+00 1.3442E+00 1.3946E+00
|
|
Non-SCF case, kpt 13 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.36E-15 7.49E-15 1.62E-14 8.30E-15 1.61E-14 1.28E-14 8.27E-15 1.03E-14
|
|
1.28E-14 9.47E-09 4.22E-06 3.31E-14
|
|
-4.0681E-01 3.9943E-01 3.9943E-01 3.9943E-01 6.0260E-01 6.0260E-01
|
|
6.0260E-01 9.1923E-01 1.0993E+00 1.3925E+00 1.3925E+00 1.4021E+00
|
|
Non-SCF case, kpt 14 ( 0.00000 0.03571 0.03571), residuals and eigenvalues=
|
|
1.24E-10 6.96E-09 3.91E-09 6.64E-10 5.50E-10 2.49E-09 8.94E-09 2.28E-09
|
|
1.12E-09 8.20E-09 2.40E-06 1.04E-07
|
|
-4.0504E-01 3.9166E-01 3.9166E-01 3.9526E-01 6.0120E-01 6.1187E-01
|
|
6.1187E-01 9.2005E-01 1.1024E+00 1.3180E+00 1.3948E+00 1.4063E+00
|
|
Non-SCF case, kpt 15 ( 0.00000 0.07143 0.07143), residuals and eigenvalues=
|
|
1.16E-09 3.57E-09 5.13E-09 3.57E-09 7.79E-09 1.72E-09 7.07E-09 2.08E-09
|
|
6.26E-09 6.50E-09 3.75E-06 2.49E-08
|
|
-3.9972E-01 3.7185E-01 3.7185E-01 3.8311E-01 5.9708E-01 6.3616E-01
|
|
6.3616E-01 9.2075E-01 1.1115E+00 1.2447E+00 1.4015E+00 1.4187E+00
|
|
Non-SCF case, kpt 16 ( 0.00000 0.10714 0.10714), residuals and eigenvalues=
|
|
8.98E-10 6.55E-10 6.89E-10 6.85E-09 8.02E-10 3.80E-09 7.43E-09 9.28E-09
|
|
2.61E-09 6.35E-09 3.15E-06 3.02E-07
|
|
-3.9087E-01 3.4595E-01 3.4595E-01 3.6379E-01 5.9080E-01 6.6944E-01
|
|
6.6944E-01 9.1582E-01 1.1258E+00 1.1855E+00 1.4127E+00 1.4394E+00
|
|
Non-SCF case, kpt 17 ( 0.00000 0.14286 0.14286), residuals and eigenvalues=
|
|
6.20E-09 1.82E-09 2.01E-09 3.23E-10 2.03E-09 4.24E-09 7.64E-09 3.19E-09
|
|
7.61E-09 3.52E-09 3.13E-06 3.13E-07
|
|
-3.7851E-01 3.1807E-01 3.1807E-01 3.3835E-01 5.8310E-01 7.0755E-01
|
|
7.0755E-01 8.9756E-01 1.1440E+00 1.1487E+00 1.4284E+00 1.4681E+00
|
|
Non-SCF case, kpt 18 ( 0.00000 0.17857 0.17857), residuals and eigenvalues=
|
|
3.17E-10 3.92E-09 6.22E-09 1.15E-09 4.49E-09 1.08E-09 2.74E-09 9.90E-09
|
|
5.26E-09 4.74E-09 1.81E-06 1.59E-07
|
|
-3.6268E-01 2.9040E-01 2.9040E-01 3.0776E-01 5.7471E-01 7.4806E-01
|
|
7.4806E-01 8.6323E-01 1.1365E+00 1.1648E+00 1.4486E+00 1.5041E+00
|
|
Non-SCF case, kpt 19 ( 0.00000 0.21429 0.21429), residuals and eigenvalues=
|
|
3.34E-10 4.79E-09 2.76E-09 3.71E-09 8.28E-10 3.21E-09 4.61E-09 7.38E-10
|
|
2.15E-09 1.98E-09 7.00E-07 1.80E-07
|
|
-3.4340E-01 2.6418E-01 2.6418E-01 2.7286E-01 5.6639E-01 7.8959E-01
|
|
7.8959E-01 8.1893E-01 1.1418E+00 1.1866E+00 1.4732E+00 1.5465E+00
|
|
Non-SCF case, kpt 20 ( 0.00000 0.25000 0.25000), residuals and eigenvalues=
|
|
1.09E-09 6.40E-10 6.29E-09 7.26E-09 1.54E-09 8.33E-10 9.99E-09 9.63E-10
|
|
4.69E-09 7.63E-09 2.58E-07 1.99E-07
|
|
-3.2074E-01 2.3439E-01 2.4013E-01 2.4013E-01 5.5883E-01 7.7230E-01
|
|
8.3118E-01 8.3118E-01 1.1561E+00 1.2078E+00 1.5023E+00 1.5929E+00
|
|
Non-SCF case, kpt 21 ( 0.00000 0.28571 0.28571), residuals and eigenvalues=
|
|
5.57E-09 6.83E-10 4.38E-09 4.38E-09 7.07E-09 1.08E-09 5.13E-09 5.13E-09
|
|
9.25E-09 5.32E-09 1.34E-08 1.65E-08
|
|
-2.9478E-01 1.9299E-01 2.1870E-01 2.1870E-01 5.5259E-01 7.2794E-01
|
|
8.7201E-01 8.7201E-01 1.1739E+00 1.2270E+00 1.6375E+00 1.6375E+00
|
|
Non-SCF case, kpt 22 ( 0.00000 0.32143 0.32143), residuals and eigenvalues=
|
|
9.19E-10 4.16E-10 1.90E-09 1.90E-09 1.92E-09 9.54E-10 7.42E-09 7.42E-09
|
|
4.54E-09 1.77E-09 1.66E-09 2.49E-09
|
|
-2.6560E-01 1.4937E-01 2.0020E-01 2.0020E-01 5.4817E-01 6.8804E-01
|
|
9.1119E-01 9.1119E-01 1.1923E+00 1.2430E+00 1.6667E+00 1.6667E+00
|
|
Non-SCF case, kpt 23 ( 0.00000 0.35714 0.35714), residuals and eigenvalues=
|
|
8.19E-09 7.77E-09 1.99E-09 1.99E-09 4.79E-09 6.90E-10 4.12E-09 4.12E-09
|
|
1.58E-09 4.40E-09 4.60E-09 4.48E-09
|
|
-2.3334E-01 1.0419E-01 1.8484E-01 1.8484E-01 5.4597E-01 6.5343E-01
|
|
9.4756E-01 9.4756E-01 1.2098E+00 1.2550E+00 1.6658E+00 1.6658E+00
|
|
Non-SCF case, kpt 24 ( 0.00000 0.39286 0.39286), residuals and eigenvalues=
|
|
1.48E-09 2.14E-09 1.01E-09 1.01E-09 5.71E-10 3.29E-10 1.11E-09 1.11E-09
|
|
5.26E-09 5.35E-09 4.42E-09 4.40E-09
|
|
-1.9815E-01 5.8217E-02 1.7275E-01 1.7275E-01 5.4637E-01 6.2427E-01
|
|
9.7958E-01 9.7958E-01 1.2255E+00 1.2624E+00 1.6444E+00 1.6444E+00
|
|
Non-SCF case, kpt 25 ( 0.00000 0.42857 0.42857), residuals and eigenvalues=
|
|
6.97E-09 1.79E-09 4.23E-09 4.23E-09 2.77E-09 2.61E-09 4.85E-09 4.85E-09
|
|
7.83E-09 9.42E-09 1.44E-09 1.43E-09
|
|
-1.6025E-01 1.2195E-02 1.6406E-01 1.6406E-01 5.4975E-01 6.0036E-01
|
|
1.0052E+00 1.0052E+00 1.2392E+00 1.2652E+00 1.6200E+00 1.6200E+00
|
|
Non-SCF case, kpt 26 ( 0.00000 0.46429 0.46429), residuals and eigenvalues=
|
|
6.26E-10 2.08E-09 5.91E-09 5.91E-09 8.17E-09 4.79E-09 1.69E-09 1.69E-09
|
|
6.65E-10 7.72E-10 6.65E-09 6.65E-09
|
|
-1.1989E-01 -3.3209E-02 1.5881E-01 1.5881E-01 5.5646E-01 5.8137E-01
|
|
1.0220E+00 1.0220E+00 1.2504E+00 1.2639E+00 1.6022E+00 1.6022E+00
|
|
Non-SCF case, kpt 27 ( 0.00000 0.50000 0.50000), residuals and eigenvalues=
|
|
1.36E-14 1.01E-14 1.01E-14 1.29E-14 1.18E-14 1.78E-14 1.00E-14 1.59E-14
|
|
1.78E-14 1.72E-14 1.98E-13 8.46E-14
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
Non-SCF case, kpt 28 ( 0.03571 0.50000 0.53571), residuals and eigenvalues=
|
|
5.92E-09 5.92E-09 1.89E-09 1.89E-09 6.98E-09 6.98E-09 1.50E-09 1.50E-09
|
|
4.25E-09 4.25E-09 2.86E-09 2.86E-09
|
|
-7.6183E-02 -7.6183E-02 1.5293E-01 1.5293E-01 5.7428E-01 5.7428E-01
|
|
1.0245E+00 1.0245E+00 1.2543E+00 1.2543E+00 1.5880E+00 1.5880E+00
|
|
Non-SCF case, kpt 29 ( 0.07143 0.50000 0.57143), residuals and eigenvalues=
|
|
4.93E-10 4.93E-10 6.08E-10 6.08E-10 3.85E-10 3.85E-10 2.45E-09 2.45E-09
|
|
8.29E-09 8.29E-09 2.35E-09 2.35E-09
|
|
-7.2591E-02 -7.2591E-02 1.4159E-01 1.4159E-01 5.9543E-01 5.9543E-01
|
|
1.0139E+00 1.0139E+00 1.2423E+00 1.2423E+00 1.5707E+00 1.5707E+00
|
|
Non-SCF case, kpt 30 ( 0.10714 0.50000 0.60714), residuals and eigenvalues=
|
|
1.96E-09 1.96E-09 2.87E-09 2.87E-09 1.72E-09 1.72E-09 3.34E-09 3.34E-09
|
|
4.43E-09 4.43E-09 5.29E-09 5.29E-09
|
|
-6.6929E-02 -6.6929E-02 1.2563E-01 1.2563E-01 6.2770E-01 6.2770E-01
|
|
9.9476E-01 9.9476E-01 1.2262E+00 1.2262E+00 1.5529E+00 1.5529E+00
|
|
Non-SCF case, kpt 31 ( 0.14286 0.50000 0.64286), residuals and eigenvalues=
|
|
6.42E-09 6.42E-09 9.85E-10 9.85E-10 6.00E-09 6.00E-09 3.89E-09 3.89E-09
|
|
5.42E-09 5.42E-09 1.10E-08 1.10E-08
|
|
-5.9794E-02 -5.9794E-02 1.0806E-01 1.0806E-01 6.6796E-01 6.6796E-01
|
|
9.6622E-01 9.6622E-01 1.2103E+00 1.2103E+00 1.5388E+00 1.5388E+00
|
|
Non-SCF case, kpt 32 ( 0.17857 0.50000 0.67857), residuals and eigenvalues=
|
|
8.50E-10 8.50E-10 1.72E-09 1.72E-09 1.53E-09 1.53E-09 1.25E-09 1.25E-09
|
|
5.04E-09 5.04E-09 1.34E-09 1.34E-09
|
|
-5.2283E-02 -5.2283E-02 9.1881E-02 9.1881E-02 7.1289E-01 7.1289E-01
|
|
9.2941E-01 9.2941E-01 1.1981E+00 1.1981E+00 1.5292E+00 1.5292E+00
|
|
Non-SCF case, kpt 33 ( 0.21429 0.50000 0.71429), residuals and eigenvalues=
|
|
2.37E-09 2.37E-09 7.72E-10 7.72E-10 5.97E-09 5.97E-09 7.22E-09 7.22E-09
|
|
6.90E-09 6.90E-09 4.45E-09 4.45E-09
|
|
-4.6203E-02 -4.6203E-02 8.0150E-02 8.0150E-02 7.5739E-01 7.5739E-01
|
|
8.8927E-01 8.8927E-01 1.1908E+00 1.1908E+00 1.5237E+00 1.5237E+00
|
|
Non-SCF case, kpt 34 ( 0.25000 0.50000 0.75000), residuals and eigenvalues=
|
|
3.58E-09 3.58E-09 1.57E-09 1.57E-09 4.37E-09 4.37E-09 3.37E-09 3.37E-09
|
|
1.08E-09 1.08E-09 4.90E-09 4.90E-09
|
|
-4.3794E-02 -4.3794E-02 7.5777E-02 7.5777E-02 7.8270E-01 7.8270E-01
|
|
8.6526E-01 8.6526E-01 1.1883E+00 1.1883E+00 1.5220E+00 1.5220E+00
|
|
Non-SCF case, kpt 35 ( 0.27500 0.47500 0.75000), residuals and eigenvalues=
|
|
4.50E-09 1.84E-09 2.26E-09 9.17E-10 8.70E-10 3.47E-10 2.00E-09 3.62E-09
|
|
1.23E-09 2.79E-09 5.40E-09 7.36E-09
|
|
-5.7103E-02 -3.5037E-02 6.2273E-02 9.7759E-02 7.4556E-01 7.9210E-01
|
|
8.7511E-01 8.8434E-01 1.1639E+00 1.2121E+00 1.4923E+00 1.5501E+00
|
|
Non-SCF case, kpt 36 ( 0.30000 0.45000 0.75000), residuals and eigenvalues=
|
|
2.92E-09 6.50E-10 9.10E-10 4.20E-09 3.83E-09 2.10E-09 2.58E-10 1.11E-09
|
|
1.67E-09 4.24E-09 2.74E-09 4.42E-09
|
|
-6.7472E-02 -3.4331E-02 5.1496E-02 1.2873E-01 6.9339E-01 7.9534E-01
|
|
8.9238E-01 9.2016E-01 1.1386E+00 1.2360E+00 1.4550E+00 1.5821E+00
|
|
Non-SCF case, kpt 37 ( 0.32500 0.42500 0.75000), residuals and eigenvalues=
|
|
1.58E-09 2.62E-10 4.80E-09 3.54E-09 4.12E-10 7.23E-10 9.53E-09 7.89E-09
|
|
1.52E-09 3.37E-09 5.97E-09 1.72E-08
|
|
-7.4891E-02 -3.6329E-02 4.3651E-02 1.6008E-01 6.4646E-01 7.9541E-01
|
|
9.1216E-01 9.5375E-01 1.1149E+00 1.2599E+00 1.4138E+00 1.6150E+00
|
|
Non-SCF case, kpt 38 ( 0.35000 0.40000 0.75000), residuals and eigenvalues=
|
|
8.40E-10 6.94E-09 1.80E-09 6.65E-09 1.83E-09 8.02E-09 4.80E-09 3.33E-09
|
|
5.13E-09 5.82E-09 6.01E-09 9.92E-08
|
|
-7.9346E-02 -3.8256E-02 3.8892E-02 1.8390E-01 6.1334E-01 7.9471E-01
|
|
9.2852E-01 9.7775E-01 1.0968E+00 1.2840E+00 1.3751E+00 1.6429E+00
|
|
Non-SCF case, kpt 39 ( 0.37500 0.37500 0.75000), residuals and eigenvalues=
|
|
6.65E-10 2.37E-09 2.22E-09 9.62E-09 1.97E-09 3.93E-09 2.58E-09 2.23E-09
|
|
2.45E-09 6.49E-09 3.14E-09 6.12E-09
|
|
-8.0832E-02 -3.8998E-02 3.7294E-02 1.9294E-01 6.0120E-01 7.9437E-01
|
|
9.3512E-01 9.8653E-01 1.0897E+00 1.2989E+00 1.3543E+00 1.6548E+00
|
|
Non-SCF case, kpt 40 ( 0.38889 0.38889 0.72222), residuals and eigenvalues=
|
|
1.70E-09 9.37E-09 9.72E-10 4.46E-10 5.35E-09 1.96E-09 4.86E-09 5.92E-09
|
|
6.51E-09 1.08E-09 3.97E-09 2.85E-08
|
|
-9.6816E-02 -3.4195E-02 4.3832E-02 2.0188E-01 6.0991E-01 8.3302E-01
|
|
9.1374E-01 9.7104E-01 1.0716E+00 1.3036E+00 1.3303E+00 1.6411E+00
|
|
Non-SCF case, kpt 41 ( 0.40278 0.40278 0.69444), residuals and eigenvalues=
|
|
5.90E-09 3.84E-10 3.29E-09 7.38E-10 1.55E-09 2.93E-09 1.38E-09 4.59E-10
|
|
7.89E-09 2.50E-09 1.75E-09 1.86E-08
|
|
-1.1584E-01 -4.4611E-02 7.4582E-02 2.1312E-01 6.2112E-01 8.7225E-01
|
|
8.8543E-01 9.4100E-01 1.0683E+00 1.3056E+00 1.3168E+00 1.6030E+00
|
|
Non-SCF case, kpt 42 ( 0.41667 0.41667 0.66667), residuals and eigenvalues=
|
|
4.95E-10 8.31E-09 3.06E-09 7.65E-09 1.33E-09 1.51E-09 5.23E-10 2.42E-10
|
|
1.55E-09 3.92E-09 6.91E-09 4.12E-09
|
|
-1.3328E-01 -5.9974E-02 1.1426E-01 2.2623E-01 6.3467E-01 8.5246E-01
|
|
9.0290E-01 9.0979E-01 1.0755E+00 1.3055E+00 1.3126E+00 1.5493E+00
|
|
Non-SCF case, kpt 43 ( 0.43056 0.43056 0.63889), residuals and eigenvalues=
|
|
9.42E-09 2.88E-09 9.47E-10 5.47E-09 6.20E-09 9.54E-09 3.22E-09 9.12E-09
|
|
3.24E-09 8.62E-09 9.80E-09 1.51E-08
|
|
-1.4837E-01 -7.4918E-02 1.5594E-01 2.4058E-01 6.5012E-01 8.1760E-01
|
|
8.6418E-01 9.3967E-01 1.0911E+00 1.3037E+00 1.3157E+00 1.4923E+00
|
|
Non-SCF case, kpt 44 ( 0.44444 0.44444 0.61111), residuals and eigenvalues=
|
|
4.07E-09 9.80E-09 4.87E-10 2.75E-09 2.75E-09 3.46E-09 7.93E-10 2.03E-09
|
|
2.61E-09 3.88E-09 1.62E-09 9.03E-09
|
|
-1.6085E-01 -8.7878E-02 1.9660E-01 2.5535E-01 6.6670E-01 7.8372E-01
|
|
8.2633E-01 9.5967E-01 1.1153E+00 1.3011E+00 1.3238E+00 1.4404E+00
|
|
Non-SCF case, kpt 45 ( 0.45833 0.45833 0.58333), residuals and eigenvalues=
|
|
1.38E-09 1.89E-09 5.77E-10 8.41E-10 9.10E-10 6.92E-09 4.39E-09 7.94E-09
|
|
1.99E-09 2.25E-09 2.41E-09 1.82E-09
|
|
-1.7063E-01 -9.8273E-02 2.3369E-01 2.6938E-01 6.8308E-01 7.5351E-01
|
|
7.9233E-01 9.6879E-01 1.1449E+00 1.2983E+00 1.3344E+00 1.3990E+00
|
|
Non-SCF case, kpt 46 ( 0.47222 0.47222 0.55556), residuals and eigenvalues=
|
|
5.32E-09 2.83E-09 4.86E-09 2.44E-09 1.73E-09 5.95E-09 6.29E-10 2.33E-09
|
|
2.05E-09 2.75E-09 2.89E-09 3.48E-09
|
|
-1.7764E-01 -1.0583E-01 2.6425E-01 2.8120E-01 6.9712E-01 7.2948E-01
|
|
7.6506E-01 9.7021E-01 1.1732E+00 1.2957E+00 1.3451E+00 1.3717E+00
|
|
Non-SCF case, kpt 47 ( 0.48611 0.48611 0.52778), residuals and eigenvalues=
|
|
1.56E-09 3.38E-09 7.43E-09 2.36E-09 2.17E-09 2.15E-09 3.08E-10 1.30E-09
|
|
2.18E-09 1.21E-09 6.18E-09 1.56E-09
|
|
-1.8185E-01 -1.1042E-01 2.8477E-01 2.8921E-01 7.0599E-01 7.1390E-01
|
|
7.4800E-01 9.6837E-01 1.1928E+00 1.2935E+00 1.3531E+00 1.3590E+00
|
|
Non-SCF case, kpt 48 ( 0.50000 0.50000 0.50000), residuals and eigenvalues=
|
|
1.13E-14 1.24E-14 1.17E-14 1.21E-14 1.16E-14 1.08E-14 1.87E-14 2.56E-14
|
|
2.06E-14 1.76E-14 2.33E-14 1.87E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
Non-SCF case, kpt 49 ( 0.47500 0.50000 0.52500), residuals and eigenvalues=
|
|
1.38E-09 3.84E-09 2.00E-09 2.15E-09 2.18E-09 3.76E-09 5.68E-10 1.62E-09
|
|
3.12E-09 1.46E-09 8.53E-09 1.22E-09
|
|
-1.8174E-01 -1.1029E-01 2.8425E-01 2.8893E-01 7.0628E-01 7.1372E-01
|
|
7.4854E-01 9.6846E-01 1.1923E+00 1.2935E+00 1.3533E+00 1.3589E+00
|
|
Non-SCF case, kpt 50 ( 0.45000 0.50000 0.55000), residuals and eigenvalues=
|
|
5.80E-09 3.30E-09 1.18E-09 2.70E-09 6.27E-10 2.07E-09 2.92E-09 2.07E-09
|
|
2.86E-09 4.24E-09 9.62E-09 6.42E-09
|
|
-1.7719E-01 -1.0535E-01 2.6287E-01 2.7958E-01 7.0106E-01 7.2361E-01
|
|
7.6955E-01 9.7039E-01 1.1707E+00 1.2954E+00 1.3491E+00 1.3692E+00
|
|
Non-SCF case, kpt 51 ( 0.42500 0.50000 0.57500), residuals and eigenvalues=
|
|
1.34E-09 2.29E-09 5.68E-09 3.36E-10 8.59E-10 7.09E-09 1.02E-09 6.61E-09
|
|
3.39E-09 2.78E-09 9.56E-09 2.42E-09
|
|
-1.6962E-01 -9.7192E-02 2.3244E-01 2.6421E-01 6.9608E-01 7.3273E-01
|
|
8.0582E-01 9.6938E-01 1.1382E+00 1.2955E+00 1.3496E+00 1.3911E+00
|
|
Non-SCF case, kpt 52 ( 0.40000 0.50000 0.60000), residuals and eigenvalues=
|
|
5.14E-09 9.48E-10 8.13E-10 8.02E-10 5.91E-09 5.79E-10 4.21E-09 3.30E-09
|
|
3.27E-09 8.26E-09 8.89E-09 9.49E-09
|
|
-1.5907E-01 -8.5994E-02 1.9726E-01 2.4338E-01 6.9426E-01 7.4214E-01
|
|
8.5001E-01 9.6294E-01 1.1008E+00 1.2922E+00 1.3568E+00 1.4257E+00
|
|
Non-SCF case, kpt 53 ( 0.37500 0.50000 0.62500), residuals and eigenvalues=
|
|
4.44E-10 2.99E-09 8.54E-09 1.79E-09 4.32E-09 1.47E-09 1.48E-09 5.06E-09
|
|
2.02E-09 9.55E-09 1.31E-09 2.58E-09
|
|
-1.4560E-01 -7.2066E-02 1.6049E-01 2.1807E-01 6.9742E-01 7.5280E-01
|
|
8.9287E-01 9.5085E-01 1.0673E+00 1.2852E+00 1.3705E+00 1.4696E+00
|
|
Non-SCF case, kpt 54 ( 0.35000 0.50000 0.65000), residuals and eigenvalues=
|
|
1.84E-09 6.16E-09 3.76E-10 5.61E-09 4.38E-09 3.75E-09 3.58E-09 2.33E-09
|
|
2.49E-09 9.64E-10 2.50E-09 3.79E-09
|
|
-1.2930E-01 -5.6048E-02 1.2456E-01 1.8960E-01 7.0622E-01 7.6479E-01
|
|
9.1804E-01 9.3449E-01 1.0535E+00 1.2748E+00 1.3904E+00 1.5156E+00
|
|
Non-SCF case, kpt 55 ( 0.32500 0.50000 0.67500), residuals and eigenvalues=
|
|
4.55E-09 1.66E-09 1.33E-09 2.53E-09 1.28E-09 8.49E-09 7.91E-09 6.87E-09
|
|
2.97E-09 1.90E-09 7.28E-09 1.54E-09
|
|
-1.1035E-01 -3.9479E-02 9.2018E-02 1.5945E-01 7.2048E-01 7.7753E-01
|
|
9.1049E-01 9.1564E-01 1.0739E+00 1.2606E+00 1.4163E+00 1.5524E+00
|
|
Non-SCF case, kpt 56 ( 0.30000 0.50000 0.70000), residuals and eigenvalues=
|
|
8.45E-09 5.15E-09 5.69E-10 6.53E-09 3.55E-09 1.63E-09 4.45E-09 6.14E-09
|
|
2.60E-09 1.75E-09 3.48E-09 4.04E-09
|
|
-8.9081E-02 -2.6732E-02 6.7775E-02 1.2913E-01 7.3942E-01 7.8913E-01
|
|
8.8647E-01 8.9610E-01 1.1124E+00 1.2420E+00 1.4480E+00 1.5665E+00
|
|
Non-SCF case, kpt 57 ( 0.27500 0.50000 0.72500), residuals and eigenvalues=
|
|
6.81E-09 5.96E-09 2.24E-09 4.21E-10 9.23E-10 3.85E-09 2.59E-09 4.57E-09
|
|
1.73E-09 1.58E-09 5.38E-09 9.46E-09
|
|
-6.6244E-02 -2.7397E-02 6.1613E-02 1.0034E-01 7.6145E-01 7.9373E-01
|
|
8.6684E-01 8.7801E-01 1.1526E+00 1.2181E+00 1.4844E+00 1.5532E+00
|
|
Non-SCF case, kpt 58 ( 0.25000 0.50000 0.75000), residuals and eigenvalues=
|
|
3.58E-09 3.58E-09 1.57E-09 1.57E-09 4.37E-09 4.37E-09 3.37E-09 3.37E-09
|
|
1.08E-09 1.08E-09 4.90E-09 4.90E-09
|
|
-4.3794E-02 -4.3794E-02 7.5777E-02 7.5777E-02 7.8270E-01 7.8270E-01
|
|
8.6526E-01 8.6526E-01 1.1883E+00 1.1883E+00 1.5220E+00 1.5220E+00
|
|
Non-SCF case, kpt 59 ( 0.28571 0.50000 0.78571), residuals and eigenvalues=
|
|
2.37E-09 2.37E-09 7.72E-10 7.72E-10 5.97E-09 5.97E-09 7.22E-09 7.22E-09
|
|
6.90E-09 6.90E-09 4.45E-09 4.45E-09
|
|
-4.6203E-02 -4.6203E-02 8.0150E-02 8.0150E-02 7.5739E-01 7.5739E-01
|
|
8.8927E-01 8.8927E-01 1.1908E+00 1.1908E+00 1.5237E+00 1.5237E+00
|
|
Non-SCF case, kpt 60 ( 0.32143 0.50000 0.82143), residuals and eigenvalues=
|
|
8.50E-10 8.50E-10 1.72E-09 1.72E-09 1.53E-09 1.53E-09 1.25E-09 1.25E-09
|
|
5.04E-09 5.04E-09 1.34E-09 1.34E-09
|
|
-5.2283E-02 -5.2283E-02 9.1881E-02 9.1881E-02 7.1289E-01 7.1289E-01
|
|
9.2941E-01 9.2941E-01 1.1981E+00 1.1981E+00 1.5292E+00 1.5292E+00
|
|
Non-SCF case, kpt 61 ( 0.35714 0.50000 0.85714), residuals and eigenvalues=
|
|
6.42E-09 6.42E-09 9.85E-10 9.85E-10 6.00E-09 6.00E-09 3.89E-09 3.89E-09
|
|
5.42E-09 5.42E-09 1.10E-08 1.10E-08
|
|
-5.9794E-02 -5.9794E-02 1.0806E-01 1.0806E-01 6.6796E-01 6.6796E-01
|
|
9.6622E-01 9.6622E-01 1.2103E+00 1.2103E+00 1.5388E+00 1.5388E+00
|
|
Non-SCF case, kpt 62 ( 0.39286 0.50000 0.89286), residuals and eigenvalues=
|
|
1.96E-09 1.96E-09 2.87E-09 2.87E-09 1.72E-09 1.72E-09 3.34E-09 3.34E-09
|
|
4.43E-09 4.43E-09 5.29E-09 5.29E-09
|
|
-6.6929E-02 -6.6929E-02 1.2563E-01 1.2563E-01 6.2770E-01 6.2770E-01
|
|
9.9476E-01 9.9476E-01 1.2262E+00 1.2262E+00 1.5529E+00 1.5529E+00
|
|
Non-SCF case, kpt 63 ( 0.42857 0.50000 0.92857), residuals and eigenvalues=
|
|
4.93E-10 4.93E-10 6.08E-10 6.08E-10 3.85E-10 3.85E-10 2.45E-09 2.45E-09
|
|
8.29E-09 8.29E-09 2.35E-09 2.35E-09
|
|
-7.2591E-02 -7.2591E-02 1.4159E-01 1.4159E-01 5.9543E-01 5.9543E-01
|
|
1.0139E+00 1.0139E+00 1.2423E+00 1.2423E+00 1.5707E+00 1.5707E+00
|
|
Non-SCF case, kpt 64 ( 0.46429 0.50000 0.96429), residuals and eigenvalues=
|
|
5.92E-09 5.92E-09 1.89E-09 1.89E-09 6.98E-09 6.98E-09 1.50E-09 1.50E-09
|
|
4.25E-09 4.25E-09 2.86E-09 2.86E-09
|
|
-7.6183E-02 -7.6183E-02 1.5293E-01 1.5293E-01 5.7428E-01 5.7428E-01
|
|
1.0245E+00 1.0245E+00 1.2543E+00 1.2543E+00 1.5880E+00 1.5880E+00
|
|
Non-SCF case, kpt 65 ( 0.50000 0.50000 1.00000), residuals and eigenvalues=
|
|
1.05E-14 1.18E-14 1.51E-14 1.20E-14 1.04E-14 1.79E-14 1.79E-14 1.45E-14
|
|
1.71E-14 1.84E-14 2.41E-13 1.48E-13
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
Non-SCF case, kpt 66 ( 0.47500 0.47500 0.95000), residuals and eigenvalues=
|
|
1.67E-09 8.09E-09 3.14E-09 7.91E-09 3.39E-09 1.77E-09 5.50E-09 9.45E-09
|
|
4.98E-09 3.01E-09 4.30E-09 9.33E-09
|
|
-7.6557E-02 -7.5866E-02 1.4764E-01 1.5854E-01 5.6826E-01 5.7985E-01
|
|
1.0235E+00 1.0258E+00 1.2480E+00 1.2610E+00 1.5734E+00 1.6036E+00
|
|
Non-SCF case, kpt 67 ( 0.45000 0.45000 0.90000), residuals and eigenvalues=
|
|
2.95E-09 7.32E-09 5.35E-09 3.95E-09 1.32E-09 1.85E-09 6.01E-09 4.16E-09
|
|
3.62E-09 4.73E-09 5.90E-09 2.78E-08
|
|
-7.4301E-02 -7.1239E-02 1.2294E-01 1.6298E-01 5.7244E-01 6.1544E-01
|
|
1.0108E+00 1.0199E+00 1.2195E+00 1.2672E+00 1.5238E+00 1.6223E+00
|
|
Non-SCF case, kpt 68 ( 0.42500 0.42500 0.85000), residuals and eigenvalues=
|
|
1.27E-09 3.16E-09 8.46E-09 1.33E-09 4.97E-09 1.96E-09 5.61E-10 3.23E-09
|
|
4.86E-09 4.46E-09 2.68E-09 1.45E-07
|
|
-7.1796E-02 -6.3539E-02 9.0604E-02 1.7027E-01 5.7937E-01 6.6681E-01
|
|
9.9079E-01 1.0108E+00 1.1801E+00 1.2764E+00 1.4664E+00 1.6419E+00
|
|
Non-SCF case, kpt 69 ( 0.40000 0.40000 0.80000), residuals and eigenvalues=
|
|
4.81E-09 9.16E-10 1.87E-09 3.96E-09 4.96E-09 3.47E-10 1.26E-09 9.12E-09
|
|
6.04E-09 8.24E-09 5.50E-09 5.95E-08
|
|
-7.2000E-02 -5.2784E-02 5.8953E-02 1.8032E-01 5.8899E-01 7.2795E-01
|
|
9.6500E-01 9.9942E-01 1.1356E+00 1.2875E+00 1.4089E+00 1.6539E+00
|
|
Non-SCF case, kpt 70 ( 0.37500 0.37500 0.75000), residuals and eigenvalues=
|
|
6.65E-10 2.37E-09 2.22E-09 9.62E-09 1.97E-09 3.93E-09 2.58E-09 2.23E-09
|
|
2.45E-09 6.49E-09 3.14E-09 6.12E-09
|
|
-8.0832E-02 -3.8998E-02 3.7294E-02 1.9294E-01 6.0120E-01 7.9437E-01
|
|
9.3512E-01 9.8653E-01 1.0897E+00 1.2989E+00 1.3543E+00 1.6548E+00
|
|
Non-SCF case, kpt 71 ( 0.35000 0.35000 0.70000), residuals and eigenvalues=
|
|
2.14E-09 2.18E-09 7.13E-10 5.23E-10 4.30E-09 1.62E-09 4.17E-09 3.00E-09
|
|
2.26E-09 2.13E-09 1.32E-09 4.75E-09
|
|
-1.0291E-01 -2.2214E-02 3.2169E-02 2.0791E-01 6.1581E-01 8.6179E-01
|
|
9.0267E-01 9.7285E-01 1.0455E+00 1.3040E+00 1.3092E+00 1.6470E+00
|
|
Non-SCF case, kpt 72 ( 0.32500 0.32500 0.65000), residuals and eigenvalues=
|
|
5.33E-09 4.40E-09 3.19E-09 1.19E-09 1.92E-09 5.83E-09 4.96E-09 5.60E-09
|
|
5.15E-09 6.37E-10 2.18E-09 7.00E-09
|
|
-1.3445E-01 -2.4700E-03 4.0892E-02 2.2490E-01 6.3254E-01 8.6893E-01
|
|
9.2093E-01 9.5902E-01 1.0103E+00 1.2588E+00 1.3170E+00 1.6355E+00
|
|
Non-SCF case, kpt 73 ( 0.30000 0.30000 0.60000), residuals and eigenvalues=
|
|
1.87E-09 3.44E-09 5.99E-09 8.19E-09 2.04E-09 3.78E-09 2.25E-09 2.07E-09
|
|
4.14E-09 7.05E-09 5.25E-09 2.68E-07
|
|
-1.6940E-01 2.0171E-02 5.8011E-02 2.4350E-01 6.5090E-01 8.3498E-01
|
|
9.3055E-01 9.4555E-01 1.0226E+00 1.2194E+00 1.3208E+00 1.6253E+00
|
|
Non-SCF case, kpt 74 ( 0.27500 0.27500 0.55000), residuals and eigenvalues=
|
|
9.96E-10 2.42E-09 4.22E-09 8.22E-10 7.19E-09 5.10E-09 5.64E-09 1.67E-09
|
|
8.22E-09 8.30E-09 4.49E-09 5.50E-07
|
|
-2.0437E-01 4.5648E-02 8.0479E-02 2.6324E-01 6.7011E-01 8.0175E-01
|
|
8.9796E-01 9.3309E-01 1.0717E+00 1.1866E+00 1.3196E+00 1.6202E+00
|
|
Non-SCF case, kpt 75 ( 0.25000 0.25000 0.50000), residuals and eigenvalues=
|
|
5.35E-10 1.18E-09 2.19E-09 2.45E-09 9.22E-09 9.40E-09 3.11E-09 1.67E-09
|
|
8.33E-09 8.17E-09 3.46E-09 5.22E-06
|
|
-2.3780E-01 7.3854E-02 1.0683E-01 2.8354E-01 6.8893E-01 7.6988E-01
|
|
8.6080E-01 9.2245E-01 1.1158E+00 1.1609E+00 1.3129E+00 1.6208E+00
|
|
Non-SCF case, kpt 76 ( 0.22500 0.22500 0.45000), residuals and eigenvalues=
|
|
5.11E-10 3.80E-09 9.78E-10 4.01E-09 7.53E-09 3.16E-10 3.15E-09 7.43E-10
|
|
5.00E-09 7.90E-10 2.88E-09 1.76E-04
|
|
-2.6890E-01 1.0468E-01 1.3628E-01 3.0376E-01 7.0547E-01 7.3996E-01
|
|
8.2456E-01 9.1478E-01 1.1430E+00 1.1468E+00 1.3009E+00 1.6222E+00
|
|
Non-SCF case, kpt 77 ( 0.20000 0.20000 0.40000), residuals and eigenvalues=
|
|
2.31E-09 2.32E-09 7.37E-09 3.93E-09 3.50E-09 4.87E-09 1.38E-09 3.54E-09
|
|
1.34E-09 2.23E-09 2.76E-09 1.59E-04
|
|
-2.9724E-01 1.3796E-01 1.6823E-01 3.2318E-01 7.1236E-01 7.1715E-01
|
|
7.9010E-01 9.1128E-01 1.1336E+00 1.1633E+00 1.2853E+00 1.6122E+00
|
|
Non-SCF case, kpt 78 ( 0.17500 0.17500 0.35000), residuals and eigenvalues=
|
|
1.29E-09 2.06E-09 6.79E-09 3.29E-09 2.57E-09 4.63E-10 6.25E-09 2.35E-09
|
|
9.10E-09 7.28E-09 1.61E-09 9.96E-05
|
|
-3.2256E-01 1.7345E-01 2.0216E-01 3.4114E-01 6.8741E-01 7.2144E-01
|
|
7.5763E-01 9.1257E-01 1.1333E+00 1.1675E+00 1.2691E+00 1.5839E+00
|
|
Non-SCF case, kpt 79 ( 0.15000 0.15000 0.30000), residuals and eigenvalues=
|
|
9.51E-09 1.00E-09 1.83E-09 2.37E-09 3.70E-09 5.64E-09 1.74E-09 1.64E-09
|
|
5.49E-09 1.32E-09 5.18E-09 1.77E-05
|
|
-3.4471E-01 2.1081E-01 2.3745E-01 3.5706E-01 6.6540E-01 7.1693E-01
|
|
7.2706E-01 9.1737E-01 1.1425E+00 1.1626E+00 1.2567E+00 1.5444E+00
|
|
Non-SCF case, kpt 80 ( 0.12500 0.12500 0.25000), residuals and eigenvalues=
|
|
6.61E-09 4.82E-10 1.21E-09 1.45E-09 4.85E-09 2.89E-09 7.00E-10 6.48E-10
|
|
2.70E-09 3.58E-09 6.00E-09 3.16E-05
|
|
-3.6358E-01 2.4955E-01 2.7333E-01 3.7052E-01 6.4649E-01 6.9826E-01
|
|
7.0395E-01 9.2258E-01 1.1519E+00 1.1616E+00 1.2532E+00 1.5041E+00
|
|
Non-SCF case, kpt 81 ( 0.10000 0.10000 0.20000), residuals and eigenvalues=
|
|
2.11E-09 4.78E-09 5.96E-09 6.31E-09 1.22E-09 2.12E-09 3.12E-09 6.69E-09
|
|
1.47E-09 8.87E-09 4.00E-09 9.12E-05
|
|
-3.7909E-01 2.8886E-01 3.0874E-01 3.8132E-01 6.3083E-01 6.7121E-01
|
|
6.8398E-01 9.2530E-01 1.1380E+00 1.1906E+00 1.2621E+00 1.4683E+00
|
|
Non-SCF case, kpt 82 ( 0.07500 0.07500 0.15000), residuals and eigenvalues=
|
|
4.73E-09 1.64E-09 1.82E-09 1.57E-09 4.00E-09 1.50E-09 9.50E-09 4.12E-09
|
|
3.12E-09 2.55E-09 1.59E-08 2.42E-04
|
|
-3.9119E-01 3.2732E-01 3.4213E-01 3.8946E-01 6.1855E-01 6.4623E-01
|
|
6.5924E-01 9.2480E-01 1.1235E+00 1.2291E+00 1.2844E+00 1.4395E+00
|
|
Non-SCF case, kpt 83 ( 0.05000 0.05000 0.10000), residuals and eigenvalues=
|
|
7.55E-09 7.58E-09 4.47E-09 4.28E-09 4.54E-09 4.91E-09 2.57E-09 6.66E-09
|
|
2.72E-09 2.51E-09 5.48E-08 4.09E-04
|
|
-3.9986E-01 3.6233E-01 3.7104E-01 3.9506E-01 6.0971E-01 6.2449E-01
|
|
6.3315E-01 9.2244E-01 1.1109E+00 1.2768E+00 1.3174E+00 1.4190E+00
|
|
Non-SCF case, kpt 84 ( 0.02500 0.02500 0.05000), residuals and eigenvalues=
|
|
3.83E-10 1.46E-09 6.19E-09 8.37E-09 4.81E-09 2.77E-09 2.95E-10 9.33E-09
|
|
1.26E-09 9.47E-09 4.56E-08 1.28E-04
|
|
-4.0507E-01 3.8895E-01 3.9170E-01 3.9835E-01 6.0439E-01 6.0865E-01
|
|
6.1150E-01 9.2014E-01 1.1023E+00 1.3329E+00 1.3568E+00 1.4066E+00
|
|
Non-SCF case, kpt 85 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.36E-15 7.49E-15 1.62E-14 8.30E-15 1.61E-14 1.28E-14 8.27E-15 1.03E-14
|
|
1.28E-14 9.47E-09 4.22E-06 3.31E-14
|
|
-4.0681E-01 3.9943E-01 3.9943E-01 3.9943E-01 6.0260E-01 6.0260E-01
|
|
6.0260E-01 9.1923E-01 1.0993E+00 1.3925E+00 1.3925E+00 1.4021E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 72, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.991E-09, diffor: 0.000E+00, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 33.223E-10; max= 99.913E-10
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS72_EIG
|
|
Eigenvalues (hartree) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.4583 0.0000 0.0000 (reduced coord)
|
|
-0.20096 -0.09127 0.29321 0.29321 0.70843 0.70843 0.74185 0.96702
|
|
1.19516 1.29724 1.34469 1.34469
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.4167 0.0000 0.0000 (reduced coord)
|
|
-0.23215 -0.05117 0.29666 0.29666 0.70803 0.70803 0.73925 0.96619
|
|
1.18491 1.30786 1.31699 1.31699
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.3750 0.0000 0.0000 (reduced coord)
|
|
-0.26362 -0.00497 0.30236 0.30236 0.70660 0.70660 0.73482 0.96426
|
|
1.17398 1.28440 1.28440 1.31881
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.3333 0.0000 0.0000 (reduced coord)
|
|
-0.29285 0.04456 0.31026 0.31026 0.70313 0.70313 0.72835 0.96070
|
|
1.16513 1.25499 1.25499 1.32638
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.2917 0.0000 0.0000 (reduced coord)
|
|
-0.31913 0.09634 0.32023 0.32023 0.69648 0.69648 0.71960 0.95540
|
|
1.15876 1.23360 1.23360 1.32981
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.34215 0.14960 0.33207 0.33207 0.68591 0.68591 0.70811 0.94864
|
|
1.15338 1.22307 1.22307 1.33090
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.2083 0.0000 0.0000 (reduced coord)
|
|
-0.36179 0.20345 0.34542 0.34542 0.67142 0.67142 0.69347 0.94124
|
|
1.14641 1.22472 1.22472 1.33380
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.1667 0.0000 0.0000 (reduced coord)
|
|
-0.37794 0.25665 0.35971 0.35971 0.65401 0.65401 0.67537 0.93406
|
|
1.13615 1.23859 1.23859 1.34235
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.1250 0.0000 0.0000 (reduced coord)
|
|
-0.39054 0.30738 0.37401 0.37401 0.63566 0.63566 0.65402 0.92786
|
|
1.12345 1.26392 1.26392 1.35757
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.0833 0.0000 0.0000 (reduced coord)
|
|
-0.39957 0.35250 0.38681 0.38681 0.61898 0.61898 0.63109 0.92314
|
|
1.11119 1.29954 1.29954 1.37695
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.0417 0.0000 0.0000 (reduced coord)
|
|
-0.40500 0.38623 0.39601 0.39601 0.60702 0.60702 0.61115 0.92022
|
|
1.10244 1.34421 1.34421 1.39459
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39254 1.40208
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0357 0.0357 (reduced coord)
|
|
-0.40504 0.39166 0.39166 0.39526 0.60120 0.61187 0.61187 0.92005
|
|
1.10241 1.31803 1.39479 1.40625
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0714 0.0714 (reduced coord)
|
|
-0.39972 0.37185 0.37185 0.38311 0.59708 0.63616 0.63616 0.92075
|
|
1.11150 1.24468 1.40151 1.41874
|
|
kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1071 0.1071 (reduced coord)
|
|
-0.39087 0.34595 0.34595 0.36379 0.59080 0.66944 0.66944 0.91582
|
|
1.12576 1.18552 1.41271 1.43943
|
|
kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1429 0.1429 (reduced coord)
|
|
-0.37851 0.31807 0.31807 0.33835 0.58310 0.70755 0.70755 0.89756
|
|
1.14401 1.14872 1.42839 1.46806
|
|
kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1786 0.1786 (reduced coord)
|
|
-0.36268 0.29040 0.29040 0.30776 0.57471 0.74806 0.74806 0.86323
|
|
1.13649 1.16481 1.44856 1.50409
|
|
kpt# 19, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2143 0.2143 (reduced coord)
|
|
-0.34340 0.26418 0.26418 0.27286 0.56639 0.78959 0.78959 0.81893
|
|
1.14178 1.18656 1.47322 1.54648
|
|
kpt# 20, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2500 0.2500 (reduced coord)
|
|
-0.32074 0.23439 0.24013 0.24013 0.55883 0.77230 0.83118 0.83118
|
|
1.15607 1.20780 1.50235 1.59288
|
|
kpt# 21, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2857 0.2857 (reduced coord)
|
|
-0.29478 0.19299 0.21870 0.21870 0.55259 0.72794 0.87201 0.87201
|
|
1.17387 1.22702 1.63752 1.63752
|
|
kpt# 22, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3214 0.3214 (reduced coord)
|
|
-0.26560 0.14937 0.20020 0.20020 0.54817 0.68804 0.91119 0.91119
|
|
1.19230 1.24303 1.66666 1.66666
|
|
kpt# 23, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3571 0.3571 (reduced coord)
|
|
-0.23334 0.10419 0.18484 0.18484 0.54597 0.65343 0.94756 0.94756
|
|
1.20976 1.25498 1.66578 1.66578
|
|
kpt# 24, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3929 0.3929 (reduced coord)
|
|
-0.19815 0.05822 0.17275 0.17275 0.54637 0.62427 0.97958 0.97958
|
|
1.22554 1.26235 1.64442 1.64442
|
|
kpt# 25, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4286 0.4286 (reduced coord)
|
|
-0.16025 0.01220 0.16406 0.16406 0.54975 0.60036 1.00520 1.00520
|
|
1.23922 1.26521 1.62001 1.62001
|
|
kpt# 26, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4643 0.4643 (reduced coord)
|
|
-0.11989 -0.03321 0.15881 0.15881 0.55646 0.58137 1.02199 1.02199
|
|
1.25042 1.26387 1.60221 1.60221
|
|
kpt# 27, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
kpt# 28, nband= 12, wtk= 1.00000, kpt= 0.0357 0.5000 0.5357 (reduced coord)
|
|
-0.07618 -0.07618 0.15293 0.15293 0.57428 0.57428 1.02450 1.02450
|
|
1.25435 1.25435 1.58800 1.58800
|
|
kpt# 29, nband= 12, wtk= 1.00000, kpt= 0.0714 0.5000 0.5714 (reduced coord)
|
|
-0.07259 -0.07259 0.14159 0.14159 0.59543 0.59543 1.01387 1.01387
|
|
1.24231 1.24231 1.57072 1.57072
|
|
kpt# 30, nband= 12, wtk= 1.00000, kpt= 0.1071 0.5000 0.6071 (reduced coord)
|
|
-0.06693 -0.06693 0.12563 0.12563 0.62770 0.62770 0.99476 0.99476
|
|
1.22617 1.22617 1.55289 1.55289
|
|
kpt# 31, nband= 12, wtk= 1.00000, kpt= 0.1429 0.5000 0.6429 (reduced coord)
|
|
-0.05979 -0.05979 0.10806 0.10806 0.66796 0.66796 0.96622 0.96622
|
|
1.21033 1.21033 1.53876 1.53876
|
|
kpt# 32, nband= 12, wtk= 1.00000, kpt= 0.1786 0.5000 0.6786 (reduced coord)
|
|
-0.05228 -0.05228 0.09188 0.09188 0.71289 0.71289 0.92941 0.92941
|
|
1.19812 1.19812 1.52917 1.52917
|
|
kpt# 33, nband= 12, wtk= 1.00000, kpt= 0.2143 0.5000 0.7143 (reduced coord)
|
|
-0.04620 -0.04620 0.08015 0.08015 0.75739 0.75739 0.88927 0.88927
|
|
1.19077 1.19077 1.52372 1.52372
|
|
kpt# 34, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-0.04379 -0.04379 0.07578 0.07578 0.78270 0.78270 0.86526 0.86526
|
|
1.18834 1.18834 1.52196 1.52196
|
|
kpt# 35, nband= 12, wtk= 1.00000, kpt= 0.2750 0.4750 0.7500 (reduced coord)
|
|
-0.05710 -0.03504 0.06227 0.09776 0.74556 0.79210 0.87511 0.88434
|
|
1.16394 1.21206 1.49229 1.55007
|
|
kpt# 36, nband= 12, wtk= 1.00000, kpt= 0.3000 0.4500 0.7500 (reduced coord)
|
|
-0.06747 -0.03433 0.05150 0.12873 0.69339 0.79534 0.89238 0.92016
|
|
1.13861 1.23598 1.45503 1.58207
|
|
kpt# 37, nband= 12, wtk= 1.00000, kpt= 0.3250 0.4250 0.7500 (reduced coord)
|
|
-0.07489 -0.03633 0.04365 0.16008 0.64646 0.79541 0.91216 0.95375
|
|
1.11493 1.25993 1.41383 1.61499
|
|
kpt# 38, nband= 12, wtk= 1.00000, kpt= 0.3500 0.4000 0.7500 (reduced coord)
|
|
-0.07935 -0.03826 0.03889 0.18390 0.61334 0.79471 0.92852 0.97775
|
|
1.09683 1.28396 1.37509 1.64290
|
|
kpt# 39, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-0.08083 -0.03900 0.03729 0.19294 0.60120 0.79437 0.93512 0.98653
|
|
1.08972 1.29889 1.35432 1.65480
|
|
kpt# 40, nband= 12, wtk= 1.00000, kpt= 0.3889 0.3889 0.7222 (reduced coord)
|
|
-0.09682 -0.03420 0.04383 0.20188 0.60991 0.83302 0.91374 0.97104
|
|
1.07165 1.30357 1.33031 1.64115
|
|
kpt# 41, nband= 12, wtk= 1.00000, kpt= 0.4028 0.4028 0.6944 (reduced coord)
|
|
-0.11584 -0.04461 0.07458 0.21312 0.62112 0.87225 0.88543 0.94100
|
|
1.06834 1.30561 1.31679 1.60303
|
|
kpt# 42, nband= 12, wtk= 1.00000, kpt= 0.4167 0.4167 0.6667 (reduced coord)
|
|
-0.13328 -0.05997 0.11426 0.22623 0.63467 0.85246 0.90290 0.90979
|
|
1.07547 1.30549 1.31260 1.54928
|
|
kpt# 43, nband= 12, wtk= 1.00000, kpt= 0.4306 0.4306 0.6389 (reduced coord)
|
|
-0.14837 -0.07492 0.15594 0.24058 0.65012 0.81760 0.86418 0.93967
|
|
1.09111 1.30372 1.31569 1.49227
|
|
kpt# 44, nband= 12, wtk= 1.00000, kpt= 0.4444 0.4444 0.6111 (reduced coord)
|
|
-0.16085 -0.08788 0.19660 0.25535 0.66670 0.78372 0.82633 0.95967
|
|
1.11525 1.30114 1.32376 1.44039
|
|
kpt# 45, nband= 12, wtk= 1.00000, kpt= 0.4583 0.4583 0.5833 (reduced coord)
|
|
-0.17063 -0.09827 0.23369 0.26938 0.68308 0.75351 0.79233 0.96879
|
|
1.14488 1.29832 1.33441 1.39902
|
|
kpt# 46, nband= 12, wtk= 1.00000, kpt= 0.4722 0.4722 0.5556 (reduced coord)
|
|
-0.17764 -0.10583 0.26425 0.28120 0.69712 0.72948 0.76506 0.97021
|
|
1.17317 1.29567 1.34511 1.37171
|
|
kpt# 47, nband= 12, wtk= 1.00000, kpt= 0.4861 0.4861 0.5278 (reduced coord)
|
|
-0.18185 -0.11042 0.28477 0.28921 0.70599 0.71390 0.74800 0.96837
|
|
1.19283 1.29347 1.35314 1.35903
|
|
kpt# 48, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
kpt# 49, nband= 12, wtk= 1.00000, kpt= 0.4750 0.5000 0.5250 (reduced coord)
|
|
-0.18174 -0.11029 0.28425 0.28893 0.70628 0.71372 0.74854 0.96846
|
|
1.19228 1.29353 1.35330 1.35892
|
|
kpt# 50, nband= 12, wtk= 1.00000, kpt= 0.4500 0.5000 0.5500 (reduced coord)
|
|
-0.17719 -0.10535 0.26287 0.27958 0.70106 0.72361 0.76955 0.97039
|
|
1.17074 1.29543 1.34909 1.36922
|
|
kpt# 51, nband= 12, wtk= 1.00000, kpt= 0.4250 0.5000 0.5750 (reduced coord)
|
|
-0.16962 -0.09719 0.23244 0.26421 0.69608 0.73273 0.80582 0.96938
|
|
1.13817 1.29552 1.34962 1.39112
|
|
kpt# 52, nband= 12, wtk= 1.00000, kpt= 0.4000 0.5000 0.6000 (reduced coord)
|
|
-0.15907 -0.08599 0.19726 0.24338 0.69426 0.74214 0.85001 0.96294
|
|
1.10078 1.29218 1.35685 1.42573
|
|
kpt# 53, nband= 12, wtk= 1.00000, kpt= 0.3750 0.5000 0.6250 (reduced coord)
|
|
-0.14560 -0.07207 0.16049 0.21807 0.69742 0.75280 0.89287 0.95085
|
|
1.06726 1.28523 1.37055 1.46962
|
|
kpt# 54, nband= 12, wtk= 1.00000, kpt= 0.3500 0.5000 0.6500 (reduced coord)
|
|
-0.12930 -0.05605 0.12456 0.18960 0.70622 0.76479 0.91804 0.93449
|
|
1.05350 1.27483 1.39037 1.51560
|
|
kpt# 55, nband= 12, wtk= 1.00000, kpt= 0.3250 0.5000 0.6750 (reduced coord)
|
|
-0.11035 -0.03948 0.09202 0.15945 0.72048 0.77753 0.91049 0.91564
|
|
1.07391 1.26061 1.41626 1.55238
|
|
kpt# 56, nband= 12, wtk= 1.00000, kpt= 0.3000 0.5000 0.7000 (reduced coord)
|
|
-0.08908 -0.02673 0.06777 0.12913 0.73942 0.78913 0.88647 0.89610
|
|
1.11244 1.24195 1.44802 1.56646
|
|
kpt# 57, nband= 12, wtk= 1.00000, kpt= 0.2750 0.5000 0.7250 (reduced coord)
|
|
-0.06624 -0.02740 0.06161 0.10034 0.76145 0.79373 0.86684 0.87801
|
|
1.15259 1.21813 1.48444 1.55322
|
|
kpt# 58, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-0.04379 -0.04379 0.07578 0.07578 0.78270 0.78270 0.86526 0.86526
|
|
1.18834 1.18834 1.52196 1.52196
|
|
kpt# 59, nband= 12, wtk= 1.00000, kpt= 0.2857 0.5000 0.7857 (reduced coord)
|
|
-0.04620 -0.04620 0.08015 0.08015 0.75739 0.75739 0.88927 0.88927
|
|
1.19077 1.19077 1.52372 1.52372
|
|
kpt# 60, nband= 12, wtk= 1.00000, kpt= 0.3214 0.5000 0.8214 (reduced coord)
|
|
-0.05228 -0.05228 0.09188 0.09188 0.71289 0.71289 0.92941 0.92941
|
|
1.19812 1.19812 1.52917 1.52917
|
|
kpt# 61, nband= 12, wtk= 1.00000, kpt= 0.3571 0.5000 0.8571 (reduced coord)
|
|
-0.05979 -0.05979 0.10806 0.10806 0.66796 0.66796 0.96622 0.96622
|
|
1.21033 1.21033 1.53876 1.53876
|
|
kpt# 62, nband= 12, wtk= 1.00000, kpt= 0.3929 0.5000 0.8929 (reduced coord)
|
|
-0.06693 -0.06693 0.12563 0.12563 0.62770 0.62770 0.99476 0.99476
|
|
1.22617 1.22617 1.55289 1.55289
|
|
kpt# 63, nband= 12, wtk= 1.00000, kpt= 0.4286 0.5000 0.9286 (reduced coord)
|
|
-0.07259 -0.07259 0.14159 0.14159 0.59543 0.59543 1.01387 1.01387
|
|
1.24231 1.24231 1.57072 1.57072
|
|
kpt# 64, nband= 12, wtk= 1.00000, kpt= 0.4643 0.5000 0.9643 (reduced coord)
|
|
-0.07618 -0.07618 0.15293 0.15293 0.57428 0.57428 1.02450 1.02450
|
|
1.25435 1.25435 1.58800 1.58800
|
|
kpt# 65, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 1.0000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
kpt# 66, nband= 12, wtk= 1.00000, kpt= 0.4750 0.4750 0.9500 (reduced coord)
|
|
-0.07656 -0.07587 0.14764 0.15854 0.56826 0.57985 1.02349 1.02580
|
|
1.24805 1.26096 1.57340 1.60359
|
|
kpt# 67, nband= 12, wtk= 1.00000, kpt= 0.4500 0.4500 0.9000 (reduced coord)
|
|
-0.07430 -0.07124 0.12294 0.16298 0.57244 0.61544 1.01078 1.01989
|
|
1.21949 1.26717 1.52379 1.62232
|
|
kpt# 68, nband= 12, wtk= 1.00000, kpt= 0.4250 0.4250 0.8500 (reduced coord)
|
|
-0.07180 -0.06354 0.09060 0.17027 0.57937 0.66681 0.99079 1.01080
|
|
1.18010 1.27644 1.46640 1.64195
|
|
kpt# 69, nband= 12, wtk= 1.00000, kpt= 0.4000 0.4000 0.8000 (reduced coord)
|
|
-0.07200 -0.05278 0.05895 0.18032 0.58899 0.72795 0.96500 0.99942
|
|
1.13562 1.28747 1.40894 1.65388
|
|
kpt# 70, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-0.08083 -0.03900 0.03729 0.19294 0.60120 0.79437 0.93512 0.98653
|
|
1.08972 1.29889 1.35432 1.65480
|
|
kpt# 71, nband= 12, wtk= 1.00000, kpt= 0.3500 0.3500 0.7000 (reduced coord)
|
|
-0.10291 -0.02221 0.03217 0.20791 0.61581 0.86179 0.90267 0.97285
|
|
1.04546 1.30398 1.30919 1.64697
|
|
kpt# 72, nband= 12, wtk= 1.00000, kpt= 0.3250 0.3250 0.6500 (reduced coord)
|
|
-0.13445 -0.00247 0.04089 0.22490 0.63254 0.86893 0.92093 0.95902
|
|
1.01027 1.25879 1.31699 1.63546
|
|
kpt# 73, nband= 12, wtk= 1.00000, kpt= 0.3000 0.3000 0.6000 (reduced coord)
|
|
-0.16940 0.02017 0.05801 0.24350 0.65090 0.83498 0.93055 0.94555
|
|
1.02261 1.21944 1.32081 1.62528
|
|
kpt# 74, nband= 12, wtk= 1.00000, kpt= 0.2750 0.2750 0.5500 (reduced coord)
|
|
-0.20437 0.04565 0.08048 0.26324 0.67011 0.80175 0.89796 0.93309
|
|
1.07169 1.18658 1.31962 1.62015
|
|
kpt# 75, nband= 12, wtk= 1.00000, kpt= 0.2500 0.2500 0.5000 (reduced coord)
|
|
-0.23780 0.07385 0.10683 0.28354 0.68893 0.76988 0.86080 0.92245
|
|
1.11584 1.16087 1.31286 1.62085
|
|
kpt# 76, nband= 12, wtk= 1.00000, kpt= 0.2250 0.2250 0.4500 (reduced coord)
|
|
-0.26890 0.10468 0.13628 0.30376 0.70547 0.73996 0.82456 0.91478
|
|
1.14298 1.14678 1.30091 1.62217
|
|
kpt# 77, nband= 12, wtk= 1.00000, kpt= 0.2000 0.2000 0.4000 (reduced coord)
|
|
-0.29724 0.13796 0.16823 0.32318 0.71236 0.71715 0.79010 0.91128
|
|
1.13357 1.16331 1.28531 1.61216
|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.1750 0.1750 0.3500 (reduced coord)
|
|
-0.32256 0.17345 0.20216 0.34114 0.68741 0.72144 0.75763 0.91257
|
|
1.13327 1.16751 1.26912 1.58394
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.1500 0.1500 0.3000 (reduced coord)
|
|
-0.34471 0.21081 0.23745 0.35706 0.66540 0.71693 0.72706 0.91737
|
|
1.14254 1.16264 1.25675 1.54436
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
|
|
-0.36358 0.24955 0.27333 0.37052 0.64649 0.69826 0.70395 0.92258
|
|
1.15186 1.16164 1.25317 1.50407
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.1000 0.1000 0.2000 (reduced coord)
|
|
-0.37909 0.28886 0.30874 0.38132 0.63083 0.67121 0.68398 0.92530
|
|
1.13797 1.19059 1.26214 1.46826
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.0750 0.0750 0.1500 (reduced coord)
|
|
-0.39119 0.32732 0.34213 0.38946 0.61855 0.64623 0.65924 0.92480
|
|
1.12350 1.22912 1.28437 1.43954
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.0500 0.0500 0.1000 (reduced coord)
|
|
-0.39986 0.36233 0.37104 0.39506 0.60971 0.62449 0.63315 0.92244
|
|
1.11090 1.27678 1.31743 1.41900
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.0250 0.0250 0.0500 (reduced coord)
|
|
-0.40507 0.38895 0.39170 0.39835 0.60439 0.60865 0.61150 0.92014
|
|
1.10233 1.33295 1.35678 1.40660
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39254 1.40208
|
|
Eigenvalues ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.4583 0.0000 0.0000 (reduced coord)
|
|
-5.46827 -2.48354 7.97868 7.97868 19.27732 19.27732 20.18676 26.31401
|
|
32.52204 35.29957 36.59097 36.59097
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.4167 0.0000 0.0000 (reduced coord)
|
|
-6.31705 -1.39230 8.07245 8.07245 19.26654 19.26654 20.11604 26.29138
|
|
32.24303 35.58874 35.83720 35.83720
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.3750 0.0000 0.0000 (reduced coord)
|
|
-7.17355 -0.13525 8.22771 8.22771 19.22746 19.22746 19.99547 26.23894
|
|
31.94572 34.95026 34.95026 35.88659
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.3333 0.0000 0.0000 (reduced coord)
|
|
-7.96894 1.21242 8.44248 8.44248 19.13304 19.13304 19.81954 26.14209
|
|
31.70473 34.15007 34.15007 36.09262
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.2917 0.0000 0.0000 (reduced coord)
|
|
-8.68385 2.62154 8.71402 8.71402 18.95228 18.95228 19.58119 25.99774
|
|
31.53146 33.56806 33.56806 36.18584
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-9.31049 4.07088 9.03609 9.03609 18.66445 18.66445 19.26862 25.81374
|
|
31.38508 33.28151 33.28151 36.21561
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.2083 0.0000 0.0000 (reduced coord)
|
|
-9.84474 5.53602 9.39943 9.39944 18.27017 18.27017 18.87038 25.61244
|
|
31.19534 33.32620 33.32620 36.29453
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.1667 0.0000 0.0000 (reduced coord)
|
|
-10.28417 6.98389 9.78822 9.78822 17.79660 17.79660 18.37775 25.41715
|
|
30.91615 33.70382 33.70382 36.52707
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.1250 0.0000 0.0000 (reduced coord)
|
|
-10.62722 8.36433 10.17739 10.17739 17.29731 17.29731 17.79690 25.24825
|
|
30.57075 34.39303 34.39303 36.94140
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.0833 0.0000 0.0000 (reduced coord)
|
|
-10.87290 9.59205 10.52552 10.52552 16.84341 16.84341 17.17275 25.11986
|
|
30.23709 35.36217 35.36217 37.46871
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.0417 0.0000 0.0000 (reduced coord)
|
|
-11.02056 10.50987 10.77591 10.77591 16.51780 16.51780 16.63020 25.04033
|
|
29.99901 36.57792 36.57792 37.94866
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86906 10.86906 10.86906 16.39757 16.39757 16.39757 25.01359
|
|
29.91320 37.89255 37.89302 38.15260
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0357 0.0357 (reduced coord)
|
|
-11.02157 10.65765 10.65765 10.75556 16.35952 16.64990 16.64990 25.03595
|
|
29.99818 35.86543 37.95408 38.26609
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0714 0.0714 (reduced coord)
|
|
-10.87691 10.11842 10.11842 10.42494 16.24751 17.31093 17.31093 25.05483
|
|
30.24548 33.86953 38.13710 38.60586
|
|
kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1071 0.1071 (reduced coord)
|
|
-10.63617 9.41386 9.41386 9.89933 16.07660 18.21645 18.21645 24.92066
|
|
30.63341 32.25955 38.44174 39.16883
|
|
kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1429 0.1429 (reduced coord)
|
|
-10.29989 8.65500 8.65500 9.20688 15.86689 19.25335 19.25335 24.42389
|
|
31.13002 31.25835 38.86858 39.94787
|
|
kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1786 0.1786 (reduced coord)
|
|
-9.86890 7.90208 7.90208 8.37452 15.63859 20.35578 20.35578 23.48981
|
|
30.92537 31.69605 39.41744 40.92851
|
|
kpt# 19, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2143 0.2143 (reduced coord)
|
|
-9.34446 7.18860 7.18860 7.42491 15.41215 21.48583 21.48583 22.28430
|
|
31.06955 32.28798 40.08826 42.08187
|
|
kpt# 20, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2500 0.2500 (reduced coord)
|
|
-8.72791 6.37807 6.53418 6.53418 15.20654 21.01531 22.61768 22.61768
|
|
31.45833 32.86578 40.88099 43.34448
|
|
kpt# 21, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2857 0.2857 (reduced coord)
|
|
-8.02135 5.25165 5.95112 5.95112 15.03681 19.80826 23.72867 23.72867
|
|
31.94254 33.38879 44.55908 44.55908
|
|
kpt# 22, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3214 0.3214 (reduced coord)
|
|
-7.22745 4.06461 5.44780 5.44780 14.91639 18.72242 24.79473 24.79473
|
|
32.44403 33.82452 45.35206 45.35206
|
|
kpt# 23, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3571 0.3571 (reduced coord)
|
|
-6.34955 2.83510 5.02964 5.02964 14.85662 17.78061 25.78449 25.78449
|
|
32.91936 34.14965 45.32806 45.32806
|
|
kpt# 24, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3929 0.3929 (reduced coord)
|
|
-5.39207 1.58418 4.70083 4.70083 14.86759 16.98712 26.65566 26.65566
|
|
33.34869 34.35042 44.74691 44.74691
|
|
kpt# 25, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4286 0.4286 (reduced coord)
|
|
-4.36071 0.33186 4.46427 4.46427 14.95953 16.33672 27.35283 27.35283
|
|
33.72089 34.42824 44.08281 44.08281
|
|
kpt# 26, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4643 0.4643 (reduced coord)
|
|
-3.26250 -0.90368 4.32155 4.32155 15.14209 15.81976 27.80968 27.80968
|
|
34.02559 34.39178 43.59840 43.59840
|
|
kpt# 27, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
-2.10641 -2.10641 4.27386 4.27386 15.42526 15.42526 27.96965 27.96965
|
|
34.25294 34.25295 43.42299 43.42299
|
|
kpt# 28, nband= 12, wtk= 1.00000, kpt= 0.0357 0.5000 0.5357 (reduced coord)
|
|
-2.07303 -2.07303 4.16139 4.16139 15.62696 15.62696 27.87812 27.87812
|
|
34.13253 34.13253 43.21167 43.21167
|
|
kpt# 29, nband= 12, wtk= 1.00000, kpt= 0.0714 0.5000 0.5714 (reduced coord)
|
|
-1.97530 -1.97530 3.85290 3.85290 16.20251 16.20251 27.58880 27.58880
|
|
33.80504 33.80504 42.74151 42.74151
|
|
kpt# 30, nband= 12, wtk= 1.00000, kpt= 0.1071 0.5000 0.6071 (reduced coord)
|
|
-1.82123 -1.82123 3.41859 3.41859 17.08056 17.08056 27.06885 27.06885
|
|
33.36572 33.36573 42.25633 42.25633
|
|
kpt# 31, nband= 12, wtk= 1.00000, kpt= 0.1429 0.5000 0.6429 (reduced coord)
|
|
-1.62709 -1.62709 2.94051 2.94051 18.17614 18.17614 26.29229 26.29229
|
|
32.93483 32.93483 41.87176 41.87176
|
|
kpt# 32, nband= 12, wtk= 1.00000, kpt= 0.1786 0.5000 0.6786 (reduced coord)
|
|
-1.42269 -1.42269 2.50021 2.50021 19.39877 19.39877 25.29047 25.29047
|
|
32.60242 32.60242 41.61072 41.61072
|
|
kpt# 33, nband= 12, wtk= 1.00000, kpt= 0.2143 0.5000 0.7143 (reduced coord)
|
|
-1.25726 -1.25726 2.18100 2.18100 20.60963 20.60963 24.19817 24.19817
|
|
32.40244 32.40244 41.46260 41.46260
|
|
kpt# 34, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-1.19170 -1.19170 2.06199 2.06199 21.29823 21.29823 23.54497 23.54497
|
|
32.33648 32.33649 41.41463 41.41463
|
|
kpt# 35, nband= 12, wtk= 1.00000, kpt= 0.2750 0.4750 0.7500 (reduced coord)
|
|
-1.55384 -0.95341 1.69454 2.66015 20.28784 21.55414 23.81298 24.06422
|
|
31.67242 32.98184 40.60716 42.17943
|
|
kpt# 36, nband= 12, wtk= 1.00000, kpt= 0.3000 0.4500 0.7500 (reduced coord)
|
|
-1.83600 -0.93419 1.40129 3.50283 18.86807 21.64237 24.28289 25.03884
|
|
30.98314 33.63261 39.59344 43.05034
|
|
kpt# 37, nband= 12, wtk= 1.00000, kpt= 0.3250 0.4250 0.7500 (reduced coord)
|
|
-2.03789 -0.98856 1.18781 4.35601 17.59115 21.64418 24.82102 25.95281
|
|
30.33881 34.28442 38.47232 43.94600
|
|
kpt# 38, nband= 12, wtk= 1.00000, kpt= 0.3500 0.4000 0.7500 (reduced coord)
|
|
-2.15911 -1.04099 1.05831 5.00406 16.68995 21.62518 25.26639 26.60605
|
|
29.84617 34.93837 37.41806 44.70560
|
|
kpt# 39, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-2.19955 -1.06120 1.01483 5.25020 16.35943 21.61595 25.44602 26.84498
|
|
29.65281 35.34467 36.85299 45.02940
|
|
kpt# 40, nband= 12, wtk= 1.00000, kpt= 0.3889 0.3889 0.7222 (reduced coord)
|
|
-2.63449 -0.93051 1.19274 5.49348 16.59639 22.66758 24.86403 26.42327
|
|
29.16106 35.47199 36.19968 44.65790
|
|
kpt# 41, nband= 12, wtk= 1.00000, kpt= 0.4028 0.4028 0.6944 (reduced coord)
|
|
-3.15211 -1.21393 2.02948 5.79937 16.90143 23.73507 24.09381 25.60578
|
|
29.07113 35.52737 35.83168 43.62075
|
|
kpt# 42, nband= 12, wtk= 1.00000, kpt= 0.4167 0.4167 0.6667 (reduced coord)
|
|
-3.62686 -1.63199 3.10920 6.15596 17.27018 23.19654 24.56920 24.75675
|
|
29.26512 35.52424 35.71772 42.15817
|
|
kpt# 43, nband= 12, wtk= 1.00000, kpt= 0.4306 0.4306 0.6389 (reduced coord)
|
|
-4.03743 -2.03862 4.24336 6.54657 17.69058 22.24801 23.51564 25.56961
|
|
29.69056 35.47593 35.80185 40.60677
|
|
kpt# 44, nband= 12, wtk= 1.00000, kpt= 0.4444 0.4444 0.6111 (reduced coord)
|
|
-4.37708 -2.39127 5.34976 6.94839 18.14188 21.32617 22.48556 26.11408
|
|
30.34755 35.40574 36.02132 39.19499
|
|
kpt# 45, nband= 12, wtk= 1.00000, kpt= 0.4583 0.4583 0.5833 (reduced coord)
|
|
-4.64302 -2.67415 6.35911 7.33007 18.58761 20.50403 21.56028 26.36218
|
|
31.15369 35.32900 36.31126 38.06915
|
|
kpt# 46, nband= 12, wtk= 1.00000, kpt= 0.4722 0.4722 0.5556 (reduced coord)
|
|
-4.83376 -2.87990 7.19049 7.65194 18.96967 19.85004 20.81847 26.40080
|
|
31.92362 35.25700 36.60237 37.32613
|
|
kpt# 47, nband= 12, wtk= 1.00000, kpt= 0.4861 0.4861 0.5278 (reduced coord)
|
|
-4.94845 -3.00458 7.74908 7.86989 19.21093 19.42610 20.35410 26.35082
|
|
32.45868 35.19702 36.82091 36.98106
|
|
kpt# 48, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
kpt# 49, nband= 12, wtk= 1.00000, kpt= 0.4750 0.5000 0.5250 (reduced coord)
|
|
-4.94539 -3.00124 7.73494 7.86227 19.21875 19.42128 20.36888 26.35305
|
|
32.44367 35.19872 36.82527 36.97808
|
|
kpt# 50, nband= 12, wtk= 1.00000, kpt= 0.4500 0.5000 0.5500 (reduced coord)
|
|
-4.82153 -2.86661 7.15317 7.60767 19.07692 19.69033 20.94050 26.40556
|
|
31.85759 35.25036 36.71052 37.25851
|
|
kpt# 51, nband= 12, wtk= 1.00000, kpt= 0.4250 0.5000 0.5750 (reduced coord)
|
|
-4.61559 -2.64474 6.32497 7.18943 18.94128 19.93872 21.92736 26.37808
|
|
30.97124 35.25277 36.72510 37.85419
|
|
kpt# 52, nband= 12, wtk= 1.00000, kpt= 0.4000 0.5000 0.6000 (reduced coord)
|
|
-4.32849 -2.34001 5.36764 6.62271 18.89177 20.19462 23.13006 26.20299
|
|
29.95381 35.16206 36.92174 38.79613
|
|
kpt# 53, nband= 12, wtk= 1.00000, kpt= 0.3750 0.5000 0.6250 (reduced coord)
|
|
-3.96187 -1.96102 4.36705 5.93396 18.97779 20.48467 24.29618 25.87403
|
|
29.04167 34.97300 37.29449 39.99049
|
|
kpt# 54, nband= 12, wtk= 1.00000, kpt= 0.3500 0.5000 0.6500 (reduced coord)
|
|
-3.51832 -1.52514 3.38945 5.15940 19.21735 20.81097 24.98118 25.42886
|
|
28.66717 34.68987 37.83388 41.24147
|
|
kpt# 55, nband= 12, wtk= 1.00000, kpt= 0.3250 0.5000 0.6750 (reduced coord)
|
|
-3.00265 -1.07428 2.50395 4.33879 19.60526 21.15779 24.77561 24.91574
|
|
29.22250 34.30297 38.53851 42.24252
|
|
kpt# 56, nband= 12, wtk= 1.00000, kpt= 0.3000 0.5000 0.7000 (reduced coord)
|
|
-2.42401 -0.72740 1.84424 3.51370 20.12053 21.47321 24.12209 24.38425
|
|
30.27102 33.79527 39.40252 42.62564
|
|
kpt# 57, nband= 12, wtk= 1.00000, kpt= 0.2750 0.5000 0.7250 (reduced coord)
|
|
-1.80259 -0.74551 1.67659 2.73049 20.72013 21.59843 23.58797 23.89196
|
|
31.36368 33.14701 40.39371 42.26531
|
|
kpt# 58, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-1.19170 -1.19170 2.06199 2.06199 21.29823 21.29823 23.54497 23.54497
|
|
32.33648 32.33649 41.41463 41.41463
|
|
kpt# 59, nband= 12, wtk= 1.00000, kpt= 0.2857 0.5000 0.7857 (reduced coord)
|
|
-1.25726 -1.25726 2.18100 2.18100 20.60963 20.60963 24.19817 24.19817
|
|
32.40244 32.40244 41.46260 41.46260
|
|
kpt# 60, nband= 12, wtk= 1.00000, kpt= 0.3214 0.5000 0.8214 (reduced coord)
|
|
-1.42269 -1.42269 2.50021 2.50021 19.39877 19.39877 25.29047 25.29047
|
|
32.60242 32.60242 41.61072 41.61072
|
|
kpt# 61, nband= 12, wtk= 1.00000, kpt= 0.3571 0.5000 0.8571 (reduced coord)
|
|
-1.62709 -1.62709 2.94051 2.94051 18.17614 18.17614 26.29229 26.29229
|
|
32.93483 32.93483 41.87176 41.87176
|
|
kpt# 62, nband= 12, wtk= 1.00000, kpt= 0.3929 0.5000 0.8929 (reduced coord)
|
|
-1.82123 -1.82123 3.41859 3.41859 17.08056 17.08056 27.06885 27.06885
|
|
33.36572 33.36573 42.25633 42.25633
|
|
kpt# 63, nband= 12, wtk= 1.00000, kpt= 0.4286 0.5000 0.9286 (reduced coord)
|
|
-1.97530 -1.97530 3.85290 3.85290 16.20251 16.20251 27.58880 27.58880
|
|
33.80504 33.80504 42.74151 42.74151
|
|
kpt# 64, nband= 12, wtk= 1.00000, kpt= 0.4643 0.5000 0.9643 (reduced coord)
|
|
-2.07303 -2.07303 4.16139 4.16139 15.62696 15.62696 27.87812 27.87812
|
|
34.13253 34.13253 43.21167 43.21167
|
|
kpt# 65, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 1.0000 (reduced coord)
|
|
-2.10641 -2.10641 4.27386 4.27386 15.42526 15.42526 27.96965 27.96965
|
|
34.25295 34.25295 43.42299 43.42299
|
|
kpt# 66, nband= 12, wtk= 1.00000, kpt= 0.4750 0.4750 0.9500 (reduced coord)
|
|
-2.08323 -2.06442 4.01741 4.31423 15.46325 15.77863 27.85061 27.91343
|
|
33.96104 34.31250 42.81451 43.63602
|
|
kpt# 67, nband= 12, wtk= 1.00000, kpt= 0.4500 0.4500 0.9000 (reduced coord)
|
|
-2.02184 -1.93851 3.34538 4.43482 15.57696 16.74693 27.50473 27.75268
|
|
33.18412 34.48142 41.46454 44.14551
|
|
kpt# 68, nband= 12, wtk= 1.00000, kpt= 0.4250 0.4250 0.8500 (reduced coord)
|
|
-1.95366 -1.72899 2.46546 4.63325 15.76548 18.14483 26.96081 27.50529
|
|
32.11217 34.73357 39.90285 44.67965
|
|
kpt# 69, nband= 12, wtk= 1.00000, kpt= 0.4000 0.4000 0.8000 (reduced coord)
|
|
-1.95922 -1.43633 1.60419 4.90678 16.02727 19.80852 26.25892 27.19571
|
|
30.90184 35.03391 38.33915 45.00435
|
|
kpt# 70, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-2.19955 -1.06120 1.01483 5.25020 16.35943 21.61595 25.44602 26.84498
|
|
29.65281 35.34467 36.85299 45.02940
|
|
kpt# 71, nband= 12, wtk= 1.00000, kpt= 0.3500 0.3500 0.7000 (reduced coord)
|
|
-2.80037 -0.60448 0.87537 5.65751 16.75700 23.45054 24.56299 26.47248
|
|
28.44838 35.48315 35.62489 44.81629
|
|
kpt# 72, nband= 12, wtk= 1.00000, kpt= 0.3250 0.3250 0.6500 (reduced coord)
|
|
-3.65855 -0.06721 1.11273 6.11971 17.21228 23.64474 25.05987 26.09632
|
|
27.49076 34.25335 35.83723 44.50313
|
|
kpt# 73, nband= 12, wtk= 1.00000, kpt= 0.3000 0.3000 0.6000 (reduced coord)
|
|
-4.60958 0.54889 1.57855 6.62592 17.71185 22.72109 25.32161 25.72964
|
|
27.82664 33.18254 35.94120 44.22617
|
|
kpt# 74, nband= 12, wtk= 1.00000, kpt= 0.2750 0.2750 0.5500 (reduced coord)
|
|
-5.56132 1.24214 2.18994 7.16318 18.23475 21.81666 24.43461 25.39054
|
|
29.16220 32.28846 35.90877 44.08658
|
|
kpt# 75, nband= 12, wtk= 1.00000, kpt= 0.2500 0.2500 0.5000 (reduced coord)
|
|
-6.47090 2.00968 2.90692 7.71561 18.74687 20.94956 23.42367 25.10107
|
|
30.36354 31.58882 35.72466 44.10551
|
|
kpt# 76, nband= 12, wtk= 1.00000, kpt= 0.2250 0.2250 0.4500 (reduced coord)
|
|
-7.31712 2.84861 3.70828 8.26573 19.19669 20.13524 22.43747 24.89234
|
|
31.10199 31.20552 35.39948 44.14153
|
|
kpt# 77, nband= 12, wtk= 1.00000, kpt= 0.2000 0.2000 0.4000 (reduced coord)
|
|
-8.08826 3.75401 4.57785 8.79419 19.38427 19.51466 21.49984 24.79721
|
|
30.84609 31.65541 34.97497 43.86921
|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.1750 0.1750 0.3500 (reduced coord)
|
|
-8.77735 4.71976 5.50109 9.28302 18.70545 19.63126 20.61624 24.83225
|
|
30.83779 31.76965 34.53452 43.10109
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.1500 0.1500 0.3000 (reduced coord)
|
|
-9.38002 5.73646 6.46133 9.71615 18.10638 19.50863 19.78429 24.96278
|
|
31.08999 31.63693 34.19786 42.02430
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
|
|
-9.89338 6.79070 7.43774 10.08239 17.59187 19.00065 19.15544 25.10481
|
|
31.34379 31.60988 34.10058 40.92781
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.1000 0.1000 0.2000 (reduced coord)
|
|
-10.31544 7.86016 8.40135 10.37629 17.16578 18.26444 18.61197 25.17879
|
|
30.96575 32.39755 34.34461 39.95348
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.0750 0.0750 0.1500 (reduced coord)
|
|
-10.64487 8.90673 9.30971 10.59780 16.83173 17.58482 17.93873 25.16502
|
|
30.57207 33.44612 34.94958 39.17189
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.0500 0.0500 0.1000 (reduced coord)
|
|
-10.88078 9.85960 10.09641 10.75026 16.59112 16.99312 17.22887 25.10087
|
|
30.22913 34.74299 35.84907 38.61300
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.0250 0.0250 0.0500 (reduced coord)
|
|
-11.02254 10.58390 10.65858 10.83964 16.44629 16.56231 16.63975 25.03835
|
|
29.99586 36.27138 36.91978 38.27560
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86906 10.86906 10.86906 16.39757 16.39757 16.39757 25.01359
|
|
29.91320 37.89255 37.89302 38.15260
|
|
|
|
================================================================================
|
|
== DATASET 73 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 73, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 71.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 71.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file teph_tdep_legacy_4o_DS71_WFK.nc
|
|
|
|
================================================================================
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS73_EIG
|
|
Non-SCF case, kpt 1 ( 0.00000 0.50000 0.50000), residuals and eigenvalues=
|
|
1.36E-14 1.01E-14 1.01E-14 1.29E-14 1.18E-14 1.78E-14 1.00E-14 1.59E-14
|
|
1.78E-14 1.72E-14 1.98E-13 8.46E-14
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 73, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.473E-09, diffor: 0.000E+00, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.842E-11; max= 94.726E-10
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS73_EIG
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
-2.10641 -2.10641 4.27386 4.27386 15.42526 15.42526 27.96965 27.96965
|
|
34.25294 34.25295 43.42299 43.42299
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 74 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 74, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 71.
|
|
|
|
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 73.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.5000 0.5000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 1.93591
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
|
|
- 6.00000 4.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 4.35103316
|
|
--- l ekb(1:nproj) -->
|
|
0 6.431505 0.400560
|
|
1 -4.185684 -0.892924
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 2 ipert= 1
|
|
3) idir= 3 ipert= 1
|
|
4) idir= 1 ipert= 2
|
|
5) idir= 2 ipert= 2
|
|
6) idir= 3 ipert= 2
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 74, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 10.282281496142 -4.081E+02 1.952E+00 6.224E+03
|
|
ETOT 2 8.4607394591876 -1.822E+00 5.144E-03 5.852E+02
|
|
ETOT 3 8.2566242118655 -2.041E-01 1.368E-04 4.432E-01
|
|
ETOT 4 8.2565072846890 -1.169E-04 1.256E-05 1.743E-03
|
|
ETOT 5 8.2565068078685 -4.768E-07 4.676E-08 8.605E-05
|
|
ETOT 6 8.2565067908394 -1.703E-08 9.778E-09 2.030E-05
|
|
|
|
At SCF step 6 max residual= 9.78E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 37.847E-10; max= 97.777E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.73606817E+02 eigvalue= -1.20917572E+01 local= -1.27805141E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.67877502E+02 Hartree= 3.97433113E+01 xc= -1.05899068E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.89987829E+01 enl0= 1.18278423E+02 enl1= -6.52402223E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.10139195E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730977E+01 fr.nonlo= 3.36992583E+02 Ewald= 2.97738910E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717694E+00 frxc 2 = 8.46330750E+00
|
|
Resulting in :
|
|
2DEtotal= 0.8256506791E+01 Ha. Also 2DEtotal= 0.224670975628E+03 eV
|
|
(2DErelax= -4.1013919498E+02 Ha. 2DEnonrelax= 4.1839570177E+02 Ha)
|
|
( non-var. 2DEtotal : 8.2558396217E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 74, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 14.257376268844 -4.197E+02 2.245E+00 1.161E+04
|
|
ETOT 2 12.420713845734 -1.837E+00 1.068E-01 3.670E+03
|
|
ETOT 3 11.550690433266 -8.700E-01 1.783E-03 1.002E+02
|
|
ETOT 4 11.519125398970 -3.157E-02 5.980E-05 1.885E-01
|
|
ETOT 5 11.519086179691 -3.922E-05 1.247E-06 7.851E-04
|
|
ETOT 6 11.519085944334 -2.354E-07 1.784E-08 2.741E-05
|
|
ETOT 7 11.519085935178 -9.157E-09 9.644E-09 9.514E-08
|
|
|
|
At SCF step 7 max residual= 9.64E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.577E-10; max= 96.438E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.77070587E+02 eigvalue= -1.27127160E+01 local= -1.29682595E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.98782603E+02 Hartree= 5.27636384E+01 xc= -1.05364697E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.66341199E+01 enl0= 1.18923455E+02 enl1= -6.46136469E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.22459052E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730947E+01 fr.nonlo= 3.36992584E+02 Ewald= 4.53563294E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717693E+00 frxc 2 = 8.46330738E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1151908594E+02 Ha. Also 2DEtotal= 0.313450269098E+03 eV
|
|
(2DErelax= -4.2245905244E+02 Ha. 2DEnonrelax= 4.3397813837E+02 Ha)
|
|
( non-var. 2DEtotal : 1.1518602503E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 74, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 14.257434167153 -4.197E+02 2.245E+00 1.161E+04
|
|
ETOT 2 12.419996323424 -1.837E+00 2.429E-01 3.671E+03
|
|
ETOT 3 11.549425498536 -8.706E-01 2.170E-03 1.003E+02
|
|
ETOT 4 11.517839584870 -3.159E-02 7.545E-05 1.905E-01
|
|
ETOT 5 11.517799963632 -3.962E-05 1.358E-06 7.876E-04
|
|
ETOT 6 11.517799731411 -2.322E-07 2.025E-08 2.772E-05
|
|
ETOT 7 11.517799722103 -9.308E-09 9.890E-09 1.155E-07
|
|
|
|
At SCF step 7 max residual= 9.89E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 37.088E-10; max= 98.901E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.77098171E+02 eigvalue= -1.27084728E+01 local= -1.29695721E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.98783488E+02 Hartree= 5.27643109E+01 xc= -1.05366197E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.66107909E+01 enl0= 1.18929011E+02 enl1= -6.46138323E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.22460341E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730946E+01 fr.nonlo= 3.36992586E+02 Ewald= 4.53563294E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717692E+00 frxc 2 = 8.46330734E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1151779972E+02 Ha. Also 2DEtotal= 0.313415269461E+03 eV
|
|
(2DErelax= -4.2246034068E+02 Ha. 2DEnonrelax= 4.3397814040E+02 Ha)
|
|
( non-var. 2DEtotal : 1.1517234984E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 74, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 10.283457820641 -4.081E+02 2.006E+00 6.227E+03
|
|
ETOT 2 8.4606641729465 -1.823E+00 5.144E-03 5.861E+02
|
|
ETOT 3 8.2562537044044 -2.044E-01 1.191E-04 4.384E-01
|
|
ETOT 4 8.2561380219006 -1.157E-04 7.034E-06 1.774E-03
|
|
ETOT 5 8.2561375445173 -4.774E-07 2.696E-08 1.179E-04
|
|
ETOT 6 8.2561375190744 -2.544E-08 9.112E-09 2.270E-05
|
|
|
|
At SCF step 6 max residual= 9.11E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.659E-10; max= 91.121E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.73622968E+02 eigvalue= -1.20927914E+01 local= -1.27811677E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.67877980E+02 Hartree= 3.97435714E+01 xc= -1.05899379E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.89909244E+01 enl0= 1.18277884E+02 enl1= -6.52402577E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.10139616E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730985E+01 fr.nonlo= 3.36992632E+02 Ewald= 2.97738910E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717665E+00 frxc 2 = 8.46330874E+00
|
|
Resulting in :
|
|
2DEtotal= 0.8256137519E+01 Ha. Also 2DEtotal= 0.224660927232E+03 eV
|
|
(2DErelax= -4.1013961584E+02 Ha. 2DEnonrelax= 4.1839575336E+02 Ha)
|
|
( non-var. 2DEtotal : 8.2554745321E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 74, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 14.256182230507 -4.197E+02 2.286E+00 1.162E+04
|
|
ETOT 2 12.422855301255 -1.833E+00 1.284E-01 3.683E+03
|
|
ETOT 3 11.549066287507 -8.738E-01 6.503E-04 1.003E+02
|
|
ETOT 4 11.517465747287 -3.160E-02 2.778E-05 1.873E-01
|
|
ETOT 5 11.517426842085 -3.891E-05 2.511E-06 7.993E-04
|
|
ETOT 6 11.517426611601 -2.305E-07 9.725E-09 2.977E-05
|
|
|
|
At SCF step 6 max residual= 9.73E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.084E-10; max= 97.252E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.77021874E+02 eigvalue= -1.27099142E+01 local= -1.29664778E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.98784713E+02 Hartree= 5.27651052E+01 xc= -1.05366971E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.66615737E+01 enl0= 1.18925364E+02 enl1= -6.46138571E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.22460756E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730990E+01 fr.nonlo= 3.36992622E+02 Ewald= 4.53563294E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717669E+00 frxc 2 = 8.46330892E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1151742661E+02 Ha. Also 2DEtotal= 0.313405116608E+03 eV
|
|
(2DErelax= -4.2246075611E+02 Ha. 2DEnonrelax= 4.3397818272E+02 Ha)
|
|
( non-var. 2DEtotal : 1.1516540724E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 74, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 14.257644986850 -4.197E+02 2.655E+00 1.162E+04
|
|
ETOT 2 12.424057103135 -1.834E+00 2.766E-01 3.683E+03
|
|
ETOT 3 11.550028434002 -8.740E-01 9.824E-04 1.004E+02
|
|
ETOT 4 11.518403581030 -3.162E-02 2.831E-05 1.902E-01
|
|
ETOT 5 11.518364107753 -3.947E-05 3.046E-06 8.028E-04
|
|
ETOT 6 11.518363877280 -2.305E-07 9.656E-09 2.965E-05
|
|
|
|
At SCF step 6 max residual= 9.66E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 37.527E-10; max= 96.564E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.77126973E+02 eigvalue= -1.27108581E+01 local= -1.29706318E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.98783218E+02 Hartree= 5.27644598E+01 xc= -1.05365786E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.65959835E+01 enl0= 1.18928141E+02 enl1= -6.46138407E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.22459823E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22731006E+01 fr.nonlo= 3.36992624E+02 Ewald= 4.53563294E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717668E+00 frxc 2 = 8.46330891E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1151836388E+02 Ha. Also 2DEtotal= 0.313430620904E+03 eV
|
|
(2DErelax= -4.2245982257E+02 Ha. 2DEnonrelax= 4.3397818645E+02 Ha)
|
|
( non-var. 2DEtotal : 1.1517373759E+01 Ha)
|
|
|
|
Components of the Sternheimer part only of the second-order derivatives of the electronic energy,
|
|
EIGR2D, in Ha unit.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -2.2567850217E+00 0.0000000000E+00
|
|
1 1 2 1 -1.1283937034E+00 4.2081804745E-07
|
|
1 1 3 1 -1.1283923939E+00 9.8464854334E-07
|
|
2 1 1 1 -1.1283937034E+00 -4.2081804738E-07
|
|
2 1 2 1 -2.1979397791E+00 0.0000000000E+00
|
|
2 1 3 1 -1.0695454844E+00 -1.0950310091E-06
|
|
3 1 1 1 -1.1283923939E+00 -9.8464854329E-07
|
|
3 1 2 1 -1.0695454844E+00 1.0950310091E-06
|
|
3 1 3 1 -2.1979372137E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 8.2558396128 0.0000000000
|
|
1 1 2 1 4.1284609185 0.0002353519
|
|
1 1 3 1 4.1276344070 0.0005448097
|
|
1 1 1 2 -4.4122985565 0.0001693544
|
|
1 1 2 2 -2.2056069968 -0.0001178196
|
|
1 1 3 2 -2.2056691084 0.0000984183
|
|
|
|
2 1 1 1 4.1286262747 -0.0000862040
|
|
2 1 2 1 11.5186024956 0.0000000000
|
|
2 1 3 1 7.3898307755 -0.0005217893
|
|
2 1 1 2 -2.2065046775 -0.0000004989
|
|
2 1 2 2 -0.0000977662 0.0003974282
|
|
2 1 3 2 -2.2062211900 0.0000008444
|
|
|
|
3 1 1 1 4.1278002608 -0.0004042726
|
|
3 1 2 1 7.3898955490 0.0005222303
|
|
3 1 3 1 11.5172349758 0.0000000000
|
|
3 1 1 2 -2.2055215123 -0.0000714818
|
|
3 1 2 2 -2.2050551648 0.0001908773
|
|
3 1 3 2 0.0005327536 -0.0004582488
|
|
|
|
1 2 1 1 -4.4122949467 -0.0001690166
|
|
1 2 2 1 -2.2065647674 -0.0001906692
|
|
1 2 3 1 -2.2055946265 -0.0001118726
|
|
1 2 1 2 8.2554745232 0.0000000000
|
|
1 2 2 2 4.1274947390 -0.0001723566
|
|
1 2 3 2 4.1274676574 0.0000022855
|
|
|
|
2 2 1 1 -2.2061306335 -0.0000214013
|
|
2 2 2 1 -0.0002207966 -0.0003994560
|
|
2 2 3 1 -2.2052314614 -0.0001878546
|
|
2 2 1 2 4.1275858487 0.0003376901
|
|
2 2 2 2 11.5165407160 0.0000000000
|
|
2 2 3 2 7.3895515872 0.0003408011
|
|
|
|
3 2 1 1 -2.2062081212 -0.0002259689
|
|
3 2 2 1 -2.2065544160 -0.0000048019
|
|
3 2 3 1 0.0004286063 0.0004586245
|
|
3 2 1 2 4.1275799590 0.0001514770
|
|
3 2 2 2 7.3896033042 -0.0003388027
|
|
3 2 3 2 11.5173737516 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.6634152601 -0.0000064918
|
|
1 1 2 1 -0.0000004233 -0.0000413854
|
|
1 1 3 1 0.0000267689 0.0000193691
|
|
1 1 1 2 0.0000036442 0.0000087899
|
|
1 1 2 2 -0.0000045118 -0.0000337395
|
|
1 1 3 2 0.0000167377 0.0000229065
|
|
|
|
2 1 1 1 -0.0000049605 0.0000480803
|
|
2 1 2 1 0.3705547444 -0.0000002032
|
|
2 1 3 1 -0.0000060831 -0.0000140742
|
|
2 1 1 2 0.0000412031 -0.0000175829
|
|
2 1 2 2 0.0000074926 0.0000013930
|
|
2 1 3 2 -0.1980213412 0.0000030226
|
|
|
|
3 1 1 1 0.0000164389 -0.0000130607
|
|
3 1 2 1 -0.0000061054 0.0000140940
|
|
3 1 3 1 0.3706289225 0.0000001834
|
|
3 1 1 2 0.0000046924 0.0000091101
|
|
3 1 2 2 -0.1980682613 0.0000159153
|
|
3 1 3 2 -0.0000338513 -0.0000051271
|
|
|
|
1 2 1 1 0.0000140304 0.0000055528
|
|
1 2 2 1 0.0000215104 0.0000116232
|
|
1 2 3 1 -0.0000234768 -0.0000151403
|
|
1 2 1 2 0.6634048042 -0.0000071169
|
|
1 2 2 2 0.0000112149 0.0000223121
|
|
1 2 3 2 -0.0000250724 -0.0000003545
|
|
|
|
2 2 1 1 -0.0000103356 0.0000249615
|
|
2 2 2 1 0.0000132732 -0.0000009642
|
|
2 2 3 1 -0.1980745700 -0.0000158051
|
|
2 2 1 2 0.0000084953 -0.0000148906
|
|
2 2 2 2 0.3705525650 -0.0000003046
|
|
2 2 3 2 0.0000165218 -0.0000080541
|
|
|
|
3 2 1 1 0.0000164203 -0.0000309552
|
|
3 2 2 1 -0.1980275443 -0.0000030855
|
|
3 2 3 1 -0.0000267960 0.0000046813
|
|
3 2 1 2 -0.0000314835 0.0000072565
|
|
3 2 2 2 0.0000155705 0.0000081438
|
|
3 2 3 2 0.3705540450 0.0000002148
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.50000
|
|
Phonon energies in Hartree :
|
|
2.807028E-03 2.807147E-03 5.095943E-03 5.096343E-03 5.504502E-03
|
|
5.504588E-03
|
|
Phonon energies in meV :
|
|
- 7.638312E+01 7.638634E+01 1.386677E+02 1.386786E+02 1.497851E+02
|
|
- 1.497874E+02
|
|
Phonon frequencies in cm-1 :
|
|
- 6.160714E+02 6.160975E+02 1.118430E+03 1.118518E+03 1.208098E+03
|
|
- 1.208117E+03
|
|
Phonon frequencies in Thz :
|
|
- 1.846936E+01 1.847014E+01 3.352969E+01 3.353233E+01 3.621788E+01
|
|
- 3.621845E+01
|
|
Phonon energies in Kelvin :
|
|
- 8.863883E+02 8.864257E+02 1.609169E+03 1.609296E+03 1.738182E+03
|
|
- 1.738209E+03
|
|
Components of second-order derivatives of the electronic energy, EIGR2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -3.2519219680E+00 0.0000000000E+00
|
|
1 1 2 1 -1.6259635632E+00 2.0781966119E-05
|
|
1 1 3 1 -1.6259447525E+00 2.9206737667E-05
|
|
2 1 1 1 -1.6259635632E+00 -2.0781966119E-05
|
|
2 1 2 1 -4.0430082809E+00 0.0000000000E+00
|
|
2 1 3 1 -2.4170235669E+00 -2.1040126303E-05
|
|
3 1 1 1 -1.6259447525E+00 -2.9206737667E-05
|
|
3 1 2 1 -2.4170235669E+00 2.1040126303E-05
|
|
3 1 3 1 -4.0429649931E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
|
|
================================================================================
|
|
|
|
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
|
|
Warning : the total shift must be computed through anaddb,
|
|
here, only the contribution of one q point is printed.
|
|
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
|
|
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39271 1.40208
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
|
|
29.91320 37.89256 37.89763 38.15260
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.00508 -0.05971 -0.06850 -0.06050 -0.03544 -0.03544 -0.03544 -0.03531
|
|
0.02367 0.02259 0.01774 0.00581
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.13837 -1.62483 -1.86387 -1.64633 -0.96429 -0.96429 -0.96429 -0.96086
|
|
0.64423 0.61482 0.48260 0.15799
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 75 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 75, }
|
|
dimensions: {natom: 2, nkpt: 85, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 824, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 72.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 71.
|
|
|
|
mkfilename : get1den/=0, take file _DEN from output of DATASET 74.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
|
|
- 6.00000 4.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 4.35103316
|
|
--- l ekb(1:nproj) -->
|
|
0 6.431505 0.400560
|
|
1 -4.185684 -0.892924
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file teph_tdep_legacy_4o_DS72_WFK.nc
|
|
|
|
================================================================================
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS75_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.50000 0.50000), residuals and eigenvalues=
|
|
3.62E-15 4.70E-15 8.97E-15 1.05E-14 8.35E-15 7.14E-15 9.66E-15 1.57E-14
|
|
1.50E-14 1.03E-14 1.78E-14 2.04E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
Non-SCF case, kpt 2 ( 0.45833 0.50000 0.50000), residuals and eigenvalues=
|
|
3.86E-04 2.51E-04 4.75E-04 1.55E-03 5.48E-04 1.45E-03 5.73E-04 1.07E-03
|
|
3.22E-04 5.54E-04 1.10E-03 3.50E-04
|
|
-1.8429E-01 -1.0765E-01 2.8577E-01 2.8848E-01 7.0503E-01 7.1482E-01
|
|
7.4795E-01 9.6819E-01 1.1923E+00 1.2936E+00 1.3529E+00 1.3576E+00
|
|
prteigrs : nnsclo,ikpt= 1 2 max resid (excl. the buffer)= 1.54784E-03
|
|
Non-SCF case, kpt 3 ( 0.41667 0.50000 0.50000), residuals and eigenvalues=
|
|
1.52E-03 1.04E-03 1.82E-03 5.85E-03 2.72E-03 6.64E-03 1.33E-03 4.26E-03
|
|
2.30E-03 2.10E-03 4.30E-03 1.87E-03
|
|
-1.8639E-01 -9.5778E-02 2.6808E-01 2.7847E-01 6.9362E-01 7.3298E-01
|
|
7.6500E-01 9.6753E-01 1.1723E+00 1.2927E+00 1.3570E+00 1.3621E+00
|
|
prteigrs : nnsclo,ikpt= 1 3 max resid (excl. the buffer)= 6.63775E-03
|
|
Non-SCF case, kpt 4 ( 0.37500 0.50000 0.50000), residuals and eigenvalues=
|
|
3.36E-03 2.41E-03 4.12E-03 1.32E-02 6.16E-03 1.50E-02 3.10E-03 1.01E-02
|
|
6.50E-03 4.44E-03 9.77E-03 6.12E-03
|
|
-1.8783E-01 -7.8248E-02 2.4186E-01 2.6387E-01 6.7624E-01 7.6079E-01
|
|
7.9225E-01 9.5599E-01 1.1492E+00 1.2875E+00 1.3698E+00 1.3816E+00
|
|
prteigrs : nnsclo,ikpt= 1 4 max resid (excl. the buffer)= 1.50197E-02
|
|
Non-SCF case, kpt 5 ( 0.33333 0.50000 0.50000), residuals and eigenvalues=
|
|
5.76E-03 4.45E-03 6.06E-03 2.06E-02 1.28E-02 2.72E-02 3.45E-03 1.70E-02
|
|
1.55E-02 6.56E-03 1.61E-02 1.23E-02
|
|
-1.8734E-01 -5.6682E-02 2.1034E-01 2.4677E-01 6.5630E-01 7.9560E-01
|
|
8.2608E-01 9.2498E-01 1.1365E+00 1.2819E+00 1.3811E+00 1.4232E+00
|
|
prteigrs : nnsclo,ikpt= 1 5 max resid (excl. the buffer)= 2.71716E-02
|
|
Non-SCF case, kpt 6 ( 0.29167 0.50000 0.50000), residuals and eigenvalues=
|
|
8.88E-03 7.29E-03 9.09E-03 2.83E-02 2.50E-02 4.20E-02 5.13E-03 2.71E-02
|
|
2.91E-02 9.11E-03 2.40E-02 2.05E-02
|
|
-1.8424E-01 -3.2446E-02 1.7642E-01 2.2898E-01 6.3621E-01 8.3488E-01
|
|
8.6220E-01 8.7796E-01 1.1375E+00 1.2773E+00 1.3966E+00 1.4765E+00
|
|
prteigrs : nnsclo,ikpt= 1 6 max resid (excl. the buffer)= 4.19876E-02
|
|
Non-SCF case, kpt 7 ( 0.25000 0.50000 0.50000), residuals and eigenvalues=
|
|
1.27E-02 1.12E-02 1.30E-02 3.55E-02 4.33E-02 5.97E-02 1.03E-02 4.08E-02
|
|
4.43E-02 1.20E-02 3.39E-02 3.05E-02
|
|
-1.7818E-01 -7.4232E-03 1.4306E-01 2.1184E-01 6.1745E-01 8.1917E-01
|
|
8.7623E-01 9.0233E-01 1.1479E+00 1.2736E+00 1.4171E+00 1.5365E+00
|
|
prteigrs : nnsclo,ikpt= 1 7 max resid (excl. the buffer)= 5.97452E-02
|
|
Non-SCF case, kpt 8 ( 0.20833 0.50000 0.50000), residuals and eigenvalues=
|
|
1.73E-02 1.63E-02 1.79E-02 4.21E-02 6.79E-02 8.08E-02 3.18E-02 5.79E-02
|
|
4.84E-02 1.54E-02 4.57E-02 4.22E-02
|
|
-1.6899E-01 1.3962E-02 1.1517E-01 1.9633E-01 6.0095E-01 7.6064E-01
|
|
9.1735E-01 9.3901E-01 1.1639E+00 1.2705E+00 1.4432E+00 1.5950E+00
|
|
prteigrs : nnsclo,ikpt= 1 8 max resid (excl. the buffer)= 8.07777E-02
|
|
Non-SCF case, kpt 9 ( 0.16667 0.50000 0.50000), residuals and eigenvalues=
|
|
6.07E-03 9.31E-03 5.83E-02 1.01E-03 3.22E-02 3.02E-02 1.35E-02 1.91E-03
|
|
1.97E-02 1.57E-02 3.60E-02 6.44E-03
|
|
-1.5646E-01 2.0154E-02 1.0379E-01 1.8246E-01 5.8679E-01 7.0293E-01
|
|
9.5280E-01 9.7036E-01 1.1870E+00 1.2669E+00 1.4741E+00 1.6313E+00
|
|
prteigrs : nnsclo,ikpt= 1 9 max resid (excl. the buffer)= 5.83176E-02
|
|
Non-SCF case, kpt 10 ( 0.12500 0.50000 0.50000), residuals and eigenvalues=
|
|
3.41E-03 5.34E-03 3.28E-02 4.03E-04 1.79E-02 1.70E-02 7.56E-03 6.06E-04
|
|
1.10E-02 9.84E-03 2.26E-02 4.48E-03
|
|
-1.4137E-01 2.9933E-03 1.1567E-01 1.7150E-01 5.7571E-01 6.5146E-01
|
|
9.8401E-01 9.9561E-01 1.2075E+00 1.2643E+00 1.5103E+00 1.6364E+00
|
|
prteigrs : nnsclo,ikpt= 1 10 max resid (excl. the buffer)= 3.28006E-02
|
|
Non-SCF case, kpt 11 ( 0.08333 0.50000 0.50000), residuals and eigenvalues=
|
|
1.70E-03 2.09E-03 1.46E-02 1.69E-04 7.91E-03 7.68E-03 3.01E-03 3.28E-04
|
|
5.35E-03 4.85E-03 1.12E-02 2.25E-03
|
|
-1.2294E-01 -2.3437E-02 1.3528E-01 1.6353E-01 5.6804E-01 6.0964E-01
|
|
1.0079E+00 1.0137E+00 1.2307E+00 1.2623E+00 1.5487E+00 1.6212E+00
|
|
prteigrs : nnsclo,ikpt= 1 11 max resid (excl. the buffer)= 1.46253E-02
|
|
Non-SCF case, kpt 12 ( 0.04167 0.50000 0.50000), residuals and eigenvalues=
|
|
5.85E-04 7.49E-04 3.69E-03 6.92E-05 2.02E-03 1.99E-03 1.27E-03 5.72E-04
|
|
1.46E-03 1.42E-03 3.38E-03 7.03E-04
|
|
-1.0152E-01 -5.1067E-02 1.5107E-01 1.5869E-01 5.6435E-01 5.8083E-01
|
|
1.0228E+00 1.0244E+00 1.2498E+00 1.2608E+00 1.5818E+00 1.6033E+00
|
|
prteigrs : nnsclo,ikpt= 1 12 max resid (excl. the buffer)= 3.69167E-03
|
|
Non-SCF case, kpt 13 ( 0.00000 0.50000 0.50000), residuals and eigenvalues=
|
|
4.10E-15 5.55E-15 7.37E-15 7.24E-15 5.63E-15 1.12E-14 1.15E-14 9.97E-15
|
|
1.36E-14 1.27E-14 2.05E-13 7.35E-14
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
Non-SCF case, kpt 14 ( 0.00000 0.53571 0.53571), residuals and eigenvalues=
|
|
6.26E-10 2.08E-09 5.91E-09 5.91E-09 8.17E-09 4.79E-09 1.69E-09 1.69E-09
|
|
6.65E-10 7.72E-10 6.65E-09 6.65E-09
|
|
-1.1989E-01 -3.3209E-02 1.5881E-01 1.5881E-01 5.5646E-01 5.8137E-01
|
|
1.0220E+00 1.0220E+00 1.2504E+00 1.2639E+00 1.6022E+00 1.6022E+00
|
|
Non-SCF case, kpt 15 ( 0.00000 0.57143 0.57143), residuals and eigenvalues=
|
|
6.97E-09 1.79E-09 4.23E-09 4.23E-09 2.77E-09 2.61E-09 4.85E-09 4.85E-09
|
|
7.83E-09 9.42E-09 1.44E-09 1.43E-09
|
|
-1.6025E-01 1.2195E-02 1.6406E-01 1.6406E-01 5.4975E-01 6.0036E-01
|
|
1.0052E+00 1.0052E+00 1.2392E+00 1.2652E+00 1.6200E+00 1.6200E+00
|
|
Non-SCF case, kpt 16 ( 0.00000 0.60714 0.60714), residuals and eigenvalues=
|
|
1.48E-09 2.14E-09 1.01E-09 1.01E-09 5.71E-10 3.29E-10 1.11E-09 1.11E-09
|
|
5.26E-09 5.35E-09 4.42E-09 4.40E-09
|
|
-1.9815E-01 5.8217E-02 1.7275E-01 1.7275E-01 5.4637E-01 6.2427E-01
|
|
9.7958E-01 9.7958E-01 1.2255E+00 1.2624E+00 1.6444E+00 1.6444E+00
|
|
Non-SCF case, kpt 17 ( 0.00000 0.64286 0.64286), residuals and eigenvalues=
|
|
8.19E-09 7.77E-09 1.99E-09 1.99E-09 4.79E-09 6.90E-10 4.12E-09 4.12E-09
|
|
1.58E-09 4.40E-09 4.47E-09 4.61E-09
|
|
-2.3334E-01 1.0419E-01 1.8484E-01 1.8484E-01 5.4597E-01 6.5343E-01
|
|
9.4756E-01 9.4756E-01 1.2098E+00 1.2550E+00 1.6658E+00 1.6658E+00
|
|
Non-SCF case, kpt 18 ( 0.00000 0.67857 0.67857), residuals and eigenvalues=
|
|
9.19E-10 4.16E-10 1.90E-09 1.90E-09 1.92E-09 9.54E-10 7.42E-09 7.42E-09
|
|
4.54E-09 1.77E-09 1.58E-09 2.57E-09
|
|
-2.6560E-01 1.4937E-01 2.0020E-01 2.0020E-01 5.4817E-01 6.8804E-01
|
|
9.1119E-01 9.1119E-01 1.1923E+00 1.2430E+00 1.6667E+00 1.6667E+00
|
|
Non-SCF case, kpt 19 ( 0.00000 0.71429 0.71429), residuals and eigenvalues=
|
|
5.57E-09 6.83E-10 4.38E-09 4.38E-09 7.07E-09 1.08E-09 5.13E-09 5.13E-09
|
|
9.25E-09 5.32E-09 4.26E-09 6.97E-09
|
|
-2.9478E-01 1.9299E-01 2.1870E-01 2.1870E-01 5.5259E-01 7.2794E-01
|
|
8.7201E-01 8.7201E-01 1.1739E+00 1.2270E+00 1.6375E+00 1.6375E+00
|
|
Non-SCF case, kpt 20 ( 0.00000 0.75000 0.75000), residuals and eigenvalues=
|
|
1.09E-09 6.40E-10 7.63E-09 5.92E-09 1.54E-09 8.33E-10 9.76E-10 9.98E-09
|
|
4.69E-09 7.63E-09 2.33E-08 4.83E-08
|
|
-3.2074E-01 2.3439E-01 2.4013E-01 2.4013E-01 5.5883E-01 7.7230E-01
|
|
8.3118E-01 8.3118E-01 1.1561E+00 1.2078E+00 1.5023E+00 1.5929E+00
|
|
Non-SCF case, kpt 21 ( 0.00000 0.78571 0.78571), residuals and eigenvalues=
|
|
3.34E-10 5.07E-09 2.48E-09 3.71E-09 8.28E-10 4.17E-09 3.64E-09 7.38E-10
|
|
2.15E-09 1.98E-09 9.15E-08 2.96E-08
|
|
-3.4340E-01 2.6418E-01 2.6418E-01 2.7286E-01 5.6639E-01 7.8959E-01
|
|
7.8959E-01 8.1893E-01 1.1418E+00 1.1866E+00 1.4732E+00 1.5465E+00
|
|
Non-SCF case, kpt 22 ( 0.00000 0.82143 0.82143), residuals and eigenvalues=
|
|
3.17E-10 3.92E-09 6.22E-09 1.15E-09 4.49E-09 1.08E-09 2.74E-09 9.90E-09
|
|
5.26E-09 4.74E-09 4.07E-07 1.62E-08
|
|
-3.6268E-01 2.9040E-01 2.9040E-01 3.0776E-01 5.7471E-01 7.4806E-01
|
|
7.4806E-01 8.6323E-01 1.1365E+00 1.1648E+00 1.4486E+00 1.5041E+00
|
|
Non-SCF case, kpt 23 ( 0.00000 0.85714 0.85714), residuals and eigenvalues=
|
|
6.20E-09 1.82E-09 2.01E-09 3.23E-10 2.03E-09 4.24E-09 7.64E-09 3.19E-09
|
|
7.61E-09 3.52E-09 1.11E-06 1.03E-08
|
|
-3.7851E-01 3.1807E-01 3.1807E-01 3.3835E-01 5.8310E-01 7.0755E-01
|
|
7.0755E-01 8.9756E-01 1.1440E+00 1.1487E+00 1.4284E+00 1.4681E+00
|
|
Non-SCF case, kpt 24 ( 0.00000 0.89286 0.89286), residuals and eigenvalues=
|
|
8.98E-10 6.55E-10 6.89E-10 6.85E-09 8.02E-10 3.80E-09 7.43E-09 9.28E-09
|
|
2.61E-09 6.35E-09 2.27E-06 4.05E-09
|
|
-3.9087E-01 3.4595E-01 3.4595E-01 3.6379E-01 5.9080E-01 6.6944E-01
|
|
6.6944E-01 9.1582E-01 1.1258E+00 1.1855E+00 1.4127E+00 1.4394E+00
|
|
Non-SCF case, kpt 25 ( 0.00000 0.92857 0.92857), residuals and eigenvalues=
|
|
1.16E-09 3.57E-09 5.13E-09 3.57E-09 7.79E-09 1.72E-09 7.07E-09 2.08E-09
|
|
6.26E-09 6.50E-09 4.24E-06 6.20E-09
|
|
-3.9972E-01 3.7185E-01 3.7185E-01 3.8311E-01 5.9708E-01 6.3616E-01
|
|
6.3616E-01 9.2075E-01 1.1115E+00 1.2447E+00 1.4015E+00 1.4187E+00
|
|
Non-SCF case, kpt 26 ( 0.00000 0.96429 0.96429), residuals and eigenvalues=
|
|
1.24E-10 6.96E-09 3.91E-09 6.64E-10 5.50E-10 2.49E-09 8.94E-09 2.28E-09
|
|
1.12E-09 8.20E-09 2.19E-06 2.31E-08
|
|
-4.0504E-01 3.9166E-01 3.9166E-01 3.9526E-01 6.0120E-01 6.1187E-01
|
|
6.1187E-01 9.2005E-01 1.1024E+00 1.3180E+00 1.3948E+00 1.4063E+00
|
|
Non-SCF case, kpt 27 ( 0.00000 1.00000 1.00000), residuals and eigenvalues=
|
|
2.36E-15 7.49E-15 1.62E-14 8.30E-15 1.61E-14 1.28E-14 8.27E-15 1.03E-14
|
|
1.28E-14 9.29E-09 9.77E-07 3.31E-14
|
|
-4.0681E-01 3.9943E-01 3.9943E-01 3.9943E-01 6.0260E-01 6.0260E-01
|
|
6.0260E-01 9.1923E-01 1.0993E+00 1.3925E+00 1.3925E+00 1.4021E+00
|
|
Non-SCF case, kpt 28 ( 0.03571 1.00000 1.03571), residuals and eigenvalues=
|
|
5.14E-06 1.33E-03 1.12E-03 2.09E-03 2.68E-03 4.69E-04 1.46E-03 1.00E-03
|
|
9.94E-04 4.47E-03 2.43E-03 1.12E-03
|
|
-4.0504E-01 3.9166E-01 3.9173E-01 3.9526E-01 6.0120E-01 6.1187E-01
|
|
6.1188E-01 9.2008E-01 1.1024E+00 1.3182E+00 1.3989E+00 1.4063E+00
|
|
prteigrs : nnsclo,ikpt= 1 28 max resid (excl. the buffer)= 4.46772E-03
|
|
Non-SCF case, kpt 29 ( 0.07143 1.00000 1.07143), residuals and eigenvalues=
|
|
2.13E-05 4.69E-03 4.20E-03 8.22E-03 1.07E-02 1.16E-03 5.39E-03 3.91E-03
|
|
3.87E-03 1.42E-02 8.76E-03 3.72E-03
|
|
-3.9972E-01 3.7185E-01 3.7198E-01 3.8321E-01 5.9710E-01 6.3618E-01
|
|
6.3622E-01 9.2085E-01 1.1115E+00 1.2451E+00 1.4075E+00 1.4188E+00
|
|
prteigrs : nnsclo,ikpt= 1 29 max resid (excl. the buffer)= 1.41848E-02
|
|
Non-SCF case, kpt 30 ( 0.10714 1.00000 1.10714), residuals and eigenvalues=
|
|
4.89E-05 9.72E-03 7.67E-03 1.78E-02 2.40E-02 1.76E-03 1.07E-02 9.02E-03
|
|
8.05E-03 3.03E-02 1.95E-02 7.35E-03
|
|
-3.9087E-01 3.4596E-01 3.4644E-01 3.6391E-01 5.9086E-01 6.6947E-01
|
|
6.6948E-01 9.1605E-01 1.1258E+00 1.1866E+00 1.4236E+00 1.4395E+00
|
|
prteigrs : nnsclo,ikpt= 1 30 max resid (excl. the buffer)= 3.03032E-02
|
|
Non-SCF case, kpt 31 ( 0.14286 1.00000 1.14286), residuals and eigenvalues=
|
|
1.00E-04 1.70E-02 1.17E-02 3.17E-02 4.24E-02 4.97E-03 1.99E-02 1.83E-02
|
|
1.41E-02 5.46E-02 3.35E-02 1.23E-02
|
|
-3.7851E-01 3.1810E-01 3.1901E-01 3.3853E-01 5.8325E-01 7.0761E-01
|
|
7.0767E-01 8.9789E-01 1.1440E+00 1.1511E+00 1.4464E+00 1.4681E+00
|
|
prteigrs : nnsclo,ikpt= 1 31 max resid (excl. the buffer)= 5.46338E-02
|
|
Non-SCF case, kpt 32 ( 0.17857 1.00000 1.17857), residuals and eigenvalues=
|
|
1.92E-04 2.54E-02 1.59E-02 5.04E-02 6.56E-02 1.09E-02 3.41E-02 3.45E-02
|
|
2.16E-02 8.71E-02 4.86E-02 1.84E-02
|
|
-3.6267E-01 2.9050E-01 2.9184E-01 3.0808E-01 5.7507E-01 7.4833E-01
|
|
7.4836E-01 8.6368E-01 1.1405E+00 1.1649E+00 1.4766E+00 1.5042E+00
|
|
prteigrs : nnsclo,ikpt= 1 32 max resid (excl. the buffer)= 8.70518E-02
|
|
Non-SCF case, kpt 33 ( 0.21429 1.00000 1.21429), residuals and eigenvalues=
|
|
4.24E-04 3.59E-02 2.25E-02 7.21E-02 9.33E-02 1.49E-02 4.78E-02 4.76E-02
|
|
2.93E-02 1.24E-01 7.09E-02 2.58E-02
|
|
-3.4340E-01 2.6435E-01 2.6608E-01 2.7336E-01 5.6737E-01 7.8984E-01
|
|
7.9012E-01 8.1955E-01 1.1485E+00 1.1868E+00 1.5078E+00 1.5468E+00
|
|
prteigrs : nnsclo,ikpt= 1 33 max resid (excl. the buffer)= 1.23901E-01
|
|
Non-SCF case, kpt 34 ( 0.25000 1.00000 1.25000), residuals and eigenvalues=
|
|
6.41E-04 4.58E-02 2.66E-02 9.89E-02 1.25E-01 2.38E-02 7.05E-02 8.00E-02
|
|
3.83E-02 1.70E-01 8.32E-02 3.29E-02
|
|
-3.2073E-01 2.3521E-01 2.4058E-01 2.4259E-01 5.6081E-01 7.7350E-01
|
|
8.3175E-01 8.3227E-01 1.1645E+00 1.2085E+00 1.5515E+00 1.5936E+00
|
|
prteigrs : nnsclo,ikpt= 1 34 max resid (excl. the buffer)= 1.69554E-01
|
|
Non-SCF case, kpt 35 ( 0.27500 0.97500 1.25000), residuals and eigenvalues=
|
|
1.23E-03 6.58E-02 3.82E-02 1.40E-01 1.77E-01 3.35E-02 9.76E-02 1.12E-01
|
|
5.14E-02 2.38E-01 1.19E-01 4.55E-02
|
|
-3.0204E-01 2.0090E-01 2.2359E-01 2.3496E-01 5.6238E-01 7.4511E-01
|
|
8.5851E-01 8.6228E-01 1.1846E+00 1.2226E+00 1.6270E+00 1.6315E+00
|
|
prteigrs : nnsclo,ikpt= 1 35 max resid (excl. the buffer)= 2.37783E-01
|
|
Non-SCF case, kpt 36 ( 0.30000 0.95000 1.25000), residuals and eigenvalues=
|
|
9.42E-04 3.40E-02 1.74E-01 9.22E-02 5.31E-02 1.75E-01 6.95E-02 1.12E-01
|
|
7.30E-02 2.33E-01 5.46E-02 9.44E-02
|
|
-2.8013E-01 1.6390E-01 2.0272E-01 2.2144E-01 5.6994E-01 7.2392E-01
|
|
8.7651E-01 8.8937E-01 1.1895E+00 1.2298E+00 1.5121E+00 1.6669E+00
|
|
prteigrs : nnsclo,ikpt= 1 36 max resid (excl. the buffer)= 2.33146E-01
|
|
Non-SCF case, kpt 37 ( 0.32500 0.92500 1.25000), residuals and eigenvalues=
|
|
2.52E-03 3.83E-02 2.02E-01 9.76E-02 6.13E-02 1.84E-01 7.75E-02 1.20E-01
|
|
7.52E-02 2.63E-01 5.72E-02 1.04E-01
|
|
-2.5502E-01 1.2976E-01 1.7985E-01 2.0668E-01 5.8576E-01 7.1181E-01
|
|
8.8795E-01 9.1710E-01 1.2094E+00 1.2296E+00 1.5049E+00 1.6946E+00
|
|
prteigrs : nnsclo,ikpt= 1 37 max resid (excl. the buffer)= 2.62922E-01
|
|
Non-SCF case, kpt 38 ( 0.35000 0.90000 1.25000), residuals and eigenvalues=
|
|
2.37E-03 3.67E-02 2.27E-01 1.17E-01 7.32E-02 2.14E-01 9.28E-02 1.50E-01
|
|
7.87E-02 2.73E-01 6.28E-02 9.74E-02
|
|
-2.2697E-01 9.7765E-02 1.5687E-01 1.8991E-01 6.0828E-01 7.0787E-01
|
|
8.9178E-01 9.4501E-01 1.2193E+00 1.2286E+00 1.4982E+00 1.7150E+00
|
|
prteigrs : nnsclo,ikpt= 1 38 max resid (excl. the buffer)= 2.73029E-01
|
|
Non-SCF case, kpt 39 ( 0.37500 0.87500 1.25000), residuals and eigenvalues=
|
|
3.17E-03 3.52E-02 2.53E-01 1.40E-01 8.99E-02 2.48E-01 1.09E-01 1.86E-01
|
|
7.55E-02 2.75E-01 6.84E-02 9.22E-02
|
|
-1.9615E-01 6.8398E-02 1.3510E-01 1.7132E-01 6.3634E-01 7.1127E-01
|
|
8.9015E-01 9.7201E-01 1.1991E+00 1.2432E+00 1.4926E+00 1.7234E+00
|
|
prteigrs : nnsclo,ikpt= 1 39 max resid (excl. the buffer)= 2.75417E-01
|
|
Non-SCF case, kpt 40 ( 0.38889 0.88889 1.22222), residuals and eigenvalues=
|
|
3.56E-03 2.80E-02 2.07E-01 1.07E-01 7.27E-02 1.95E-01 9.00E-02 1.47E-01
|
|
6.00E-02 2.22E-01 5.08E-02 7.42E-02
|
|
-2.0390E-01 6.3885E-02 1.3519E-01 1.8605E-01 6.4536E-01 7.4227E-01
|
|
8.6425E-01 9.5291E-01 1.1801E+00 1.2426E+00 1.4579E+00 1.6568E+00
|
|
prteigrs : nnsclo,ikpt= 1 40 max resid (excl. the buffer)= 2.22226E-01
|
|
Non-SCF case, kpt 41 ( 0.40278 0.90278 1.19444), residuals and eigenvalues=
|
|
2.56E-03 1.79E-02 1.58E-01 8.82E-02 6.17E-02 1.61E-01 7.36E-02 1.23E-01
|
|
4.27E-02 1.56E-01 3.79E-02 5.29E-02
|
|
-2.0883E-01 4.1960E-02 1.5070E-01 2.0455E-01 6.5119E-01 7.8000E-01
|
|
8.4388E-01 9.2759E-01 1.1611E+00 1.2448E+00 1.4275E+00 1.5876E+00
|
|
prteigrs : nnsclo,ikpt= 1 41 max resid (excl. the buffer)= 1.61255E-01
|
|
Non-SCF case, kpt 42 ( 0.41667 0.91667 1.16667), residuals and eigenvalues=
|
|
2.09E-03 1.31E-02 1.20E-01 6.18E-02 4.54E-02 1.17E-01 5.74E-02 9.05E-02
|
|
3.07E-02 1.16E-01 2.57E-02 3.90E-02
|
|
-2.1076E-01 1.3537E-02 1.7397E-01 2.2343E-01 6.5796E-01 7.9150E-01
|
|
8.5583E-01 8.9529E-01 1.1471E+00 1.2519E+00 1.4014E+00 1.5245E+00
|
|
prteigrs : nnsclo,ikpt= 1 42 max resid (excl. the buffer)= 1.19690E-01
|
|
Non-SCF case, kpt 43 ( 0.43056 0.93056 1.13889), residuals and eigenvalues=
|
|
1.85E-03 7.11E-03 8.15E-02 4.71E-02 3.45E-02 8.55E-02 4.14E-02 6.60E-02
|
|
1.99E-02 2.73E-02 7.21E-02 1.80E-02
|
|
-2.0992E-01 -1.5619E-02 1.9989E-01 2.4182E-01 6.6625E-01 7.7558E-01
|
|
8.5497E-01 9.0075E-01 1.1396E+00 1.2585E+00 1.3795E+00 1.4695E+00
|
|
prteigrs : nnsclo,ikpt= 1 43 max resid (excl. the buffer)= 8.54902E-02
|
|
Non-SCF case, kpt 44 ( 0.44444 0.94444 1.11111), residuals and eigenvalues=
|
|
1.33E-03 4.41E-03 5.44E-02 2.81E-02 2.16E-02 5.43E-02 2.65E-02 4.24E-02
|
|
1.07E-02 1.73E-02 4.65E-02 1.03E-02
|
|
-2.0640E-01 -4.3581E-02 2.2641E-01 2.5833E-01 6.7680E-01 7.5712E-01
|
|
8.1878E-01 9.3685E-01 1.1422E+00 1.2697E+00 1.3605E+00 1.4242E+00
|
|
prteigrs : nnsclo,ikpt= 1 44 max resid (excl. the buffer)= 5.43908E-02
|
|
Non-SCF case, kpt 45 ( 0.45833 0.95833 1.08333), residuals and eigenvalues=
|
|
1.47E-03 1.56E-03 2.93E-02 1.81E-02 1.35E-02 3.09E-02 1.54E-02 2.48E-02
|
|
4.22E-03 9.78E-03 2.32E-02 6.75E-03
|
|
-2.0059E-01 -6.8901E-02 2.5140E-01 2.7236E-01 6.8808E-01 7.4008E-01
|
|
7.8561E-01 9.6014E-01 1.1563E+00 1.2824E+00 1.3453E+00 1.3912E+00
|
|
prteigrs : nnsclo,ikpt= 1 45 max resid (excl. the buffer)= 3.09056E-02
|
|
Non-SCF case, kpt 46 ( 0.47222 0.97222 1.05556), residuals and eigenvalues=
|
|
6.46E-04 5.85E-04 1.39E-02 7.13E-03 5.70E-03 1.38E-02 6.74E-03 1.10E-02
|
|
1.38E-03 4.31E-03 1.07E-02 2.45E-03
|
|
-1.9332E-01 -9.0409E-02 2.7249E-01 2.8306E-01 6.9869E-01 7.2506E-01
|
|
7.6052E-01 9.6783E-01 1.1768E+00 1.2928E+00 1.3397E+00 1.3706E+00
|
|
prteigrs : nnsclo,ikpt= 1 46 max resid (excl. the buffer)= 1.38760E-02
|
|
Non-SCF case, kpt 47 ( 0.48611 0.98611 1.02778), residuals and eigenvalues=
|
|
7.85E-04 4.47E-04 2.95E-03 2.62E-03 1.69E-03 3.25E-03 1.90E-03 2.93E-03
|
|
4.78E-04 1.40E-03 2.32E-03 1.09E-03
|
|
-1.8638E-01 -1.0595E-01 2.8690E-01 2.8977E-01 7.0602E-01 7.1322E-01
|
|
7.4667E-01 9.6805E-01 1.1935E+00 1.2939E+00 1.3488E+00 1.3596E+00
|
|
prteigrs : nnsclo,ikpt= 1 47 max resid (excl. the buffer)= 3.24609E-03
|
|
Non-SCF case, kpt 48 ( 0.50000 1.00000 1.00000), residuals and eigenvalues=
|
|
4.46E-15 5.98E-15 1.02E-14 1.12E-14 1.10E-14 1.00E-14 6.12E-15 1.57E-14
|
|
1.27E-14 1.37E-14 2.23E-14 3.85E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
Non-SCF case, kpt 49 ( 0.47500 1.00000 1.02500), residuals and eigenvalues=
|
|
1.34E-04 1.16E-04 1.84E-03 6.50E-04 5.98E-04 1.67E-03 8.18E-04 1.30E-03
|
|
2.13E-04 5.63E-04 1.35E-03 1.75E-04
|
|
-1.9495E-01 -9.7295E-02 2.9050E-01 2.9141E-01 7.0627E-01 7.1176E-01
|
|
7.4403E-01 9.6738E-01 1.1944E+00 1.2954E+00 1.3428E+00 1.3558E+00
|
|
prteigrs : nnsclo,ikpt= 1 49 max resid (excl. the buffer)= 1.83558E-03
|
|
Non-SCF case, kpt 50 ( 0.45000 1.00000 1.05000), residuals and eigenvalues=
|
|
2.95E-04 6.54E-04 7.22E-03 2.57E-03 2.50E-03 6.50E-03 3.25E-03 5.00E-03
|
|
1.38E-03 2.19E-03 5.92E-03 8.73E-04
|
|
-2.1719E-01 -6.6204E-02 2.8609E-01 2.8953E-01 6.9936E-01 7.2119E-01
|
|
7.4858E-01 9.6538E-01 1.1818E+00 1.2902E+00 1.3270E+00 1.3552E+00
|
|
prteigrs : nnsclo,ikpt= 1 50 max resid (excl. the buffer)= 7.22295E-03
|
|
Non-SCF case, kpt 51 ( 0.42500 1.00000 1.07500), residuals and eigenvalues=
|
|
3.96E-04 1.33E-03 1.31E-02 8.68E-03 6.09E-03 1.44E-02 7.04E-03 1.12E-02
|
|
3.54E-03 4.70E-03 1.23E-02 3.35E-03
|
|
-2.4000E-01 -2.8834E-02 2.7953E-01 2.8660E-01 6.8802E-01 7.3561E-01
|
|
7.5678E-01 9.5507E-01 1.1693E+00 1.2620E+00 1.3391E+00 1.3560E+00
|
|
prteigrs : nnsclo,ikpt= 1 51 max resid (excl. the buffer)= 1.44440E-02
|
|
Non-SCF case, kpt 52 ( 0.40000 1.00000 1.10000), residuals and eigenvalues=
|
|
2.71E-04 2.74E-03 2.40E-02 1.36E-02 9.87E-03 2.51E-02 1.22E-02 1.86E-02
|
|
8.09E-03 2.42E-02 5.12E-03 8.16E-03
|
|
-2.6081E-01 1.1883E-02 2.7172E-01 2.8289E-01 6.7308E-01 7.5339E-01
|
|
7.6807E-01 9.3081E-01 1.1646E+00 1.2344E+00 1.3600E+00 1.3613E+00
|
|
prteigrs : nnsclo,ikpt= 1 52 max resid (excl. the buffer)= 2.50514E-02
|
|
Non-SCF case, kpt 53 ( 0.37500 1.00000 1.12500), residuals and eigenvalues=
|
|
2.71E-04 5.06E-03 3.79E-02 1.94E-02 1.41E-02 3.73E-02 1.82E-02 2.69E-02
|
|
1.39E-02 4.13E-02 7.90E-03 1.40E-02
|
|
-2.7885E-01 5.4610E-02 2.6357E-01 2.7864E-01 6.5508E-01 7.7259E-01
|
|
7.8140E-01 8.9491E-01 1.1693E+00 1.2120E+00 1.3692E+00 1.3898E+00
|
|
prteigrs : nnsclo,ikpt= 1 53 max resid (excl. the buffer)= 4.13046E-02
|
|
Non-SCF case, kpt 54 ( 0.35000 1.00000 1.15000), residuals and eigenvalues=
|
|
3.60E-04 8.61E-03 5.45E-02 2.61E-02 1.92E-02 5.07E-02 2.47E-02 3.52E-02
|
|
2.16E-02 6.41E-02 1.20E-02 2.29E-02
|
|
-2.9382E-01 9.8132E-02 2.5590E-01 2.7403E-01 6.3413E-01 7.9133E-01
|
|
7.9549E-01 8.5566E-01 1.1786E+00 1.1948E+00 1.3851E+00 1.4249E+00
|
|
prteigrs : nnsclo,ikpt= 1 54 max resid (excl. the buffer)= 6.41319E-02
|
|
Non-SCF case, kpt 55 ( 0.32500 1.00000 1.17500), residuals and eigenvalues=
|
|
5.21E-04 1.38E-02 7.34E-02 3.36E-02 2.52E-02 6.50E-02 3.12E-02 4.33E-02
|
|
2.99E-02 9.25E-02 1.81E-02 3.70E-02
|
|
-3.0555E-01 1.4083E-01 2.4933E-01 2.6894E-01 6.1061E-01 8.0781E-01
|
|
8.0792E-01 8.2173E-01 1.1765E+00 1.1931E+00 1.4089E+00 1.4669E+00
|
|
prteigrs : nnsclo,ikpt= 1 55 max resid (excl. the buffer)= 9.25243E-02
|
|
Non-SCF case, kpt 56 ( 0.30000 1.00000 1.20000), residuals and eigenvalues=
|
|
4.96E-04 1.78E-02 8.98E-02 4.91E-02 2.85E-02 9.14E-02 3.85E-02 5.80E-02
|
|
4.05E-02 1.18E-01 2.77E-02 4.87E-02
|
|
-3.1397E-01 1.8035E-01 2.4441E-01 2.6292E-01 5.8689E-01 7.9331E-01
|
|
8.2046E-01 8.2173E-01 1.1662E+00 1.2011E+00 1.4410E+00 1.5154E+00
|
|
prteigrs : nnsclo,ikpt= 1 56 max resid (excl. the buffer)= 1.18480E-01
|
|
Non-SCF case, kpt 57 ( 0.27500 1.00000 1.22500), residuals and eigenvalues=
|
|
7.30E-04 2.60E-02 1.13E-01 5.80E-02 3.54E-02 1.09E-01 4.25E-02 6.64E-02
|
|
4.82E-02 1.52E-01 8.67E-02 7.12E-02
|
|
-3.1904E-01 2.1394E-01 2.4129E-01 2.5436E-01 5.6834E-01 7.7866E-01
|
|
8.2853E-01 8.2941E-01 1.1598E+00 1.2068E+00 1.4814E+00 1.5670E+00
|
|
prteigrs : nnsclo,ikpt= 1 57 max resid (excl. the buffer)= 1.52048E-01
|
|
Non-SCF case, kpt 58 ( 0.25000 1.00000 1.25000), residuals and eigenvalues=
|
|
6.41E-04 4.58E-02 2.66E-02 9.89E-02 1.25E-01 2.38E-02 7.05E-02 8.00E-02
|
|
3.83E-02 1.70E-01 8.32E-02 3.29E-02
|
|
-3.2073E-01 2.3521E-01 2.4058E-01 2.4259E-01 5.6081E-01 7.7350E-01
|
|
8.3175E-01 8.3227E-01 1.1645E+00 1.2085E+00 1.5515E+00 1.5936E+00
|
|
prteigrs : nnsclo,ikpt= 1 58 max resid (excl. the buffer)= 1.69554E-01
|
|
Non-SCF case, kpt 59 ( 0.28571 1.00000 1.28571), residuals and eigenvalues=
|
|
9.55E-04 5.56E-02 3.07E-02 1.31E-01 1.60E-01 9.70E-02 3.46E-02 1.23E-01
|
|
2.22E-01 4.68E-02 9.07E-02 4.03E-02
|
|
-2.9476E-01 1.9444E-01 2.1980E-01 2.2169E-01 5.5674E-01 7.3007E-01
|
|
8.7301E-01 8.7418E-01 1.1832E+00 1.2291E+00 1.6012E+00 1.6401E+00
|
|
prteigrs : nnsclo,ikpt= 1 59 max resid (excl. the buffer)= 2.22257E-01
|
|
Non-SCF case, kpt 60 ( 0.32143 1.00000 1.32143), residuals and eigenvalues=
|
|
1.87E-03 7.01E-02 3.85E-02 1.65E-01 1.97E-01 1.24E-01 4.18E-02 1.49E-01
|
|
2.75E-01 5.67E-02 1.15E-01 4.43E-02
|
|
-2.6553E-01 1.5173E-01 2.0228E-01 2.0406E-01 5.5738E-01 6.9106E-01
|
|
9.1228E-01 9.1598E-01 1.2061E+00 1.2487E+00 1.6431E+00 1.6737E+00
|
|
prteigrs : nnsclo,ikpt= 1 60 max resid (excl. the buffer)= 2.75290E-01
|
|
Non-SCF case, kpt 61 ( 0.35714 1.00000 1.35714), residuals and eigenvalues=
|
|
2.55E-03 7.97E-02 4.22E-02 2.08E-01 2.30E-01 1.60E-01 5.33E-02 2.05E-01
|
|
3.32E-01 6.24E-02 1.14E-01 4.09E-02
|
|
-2.3320E-01 1.0796E-01 1.8880E-01 1.8980E-01 5.6446E-01 6.5739E-01
|
|
9.4907E-01 9.5583E-01 1.2256E+00 1.2679E+00 1.6645E+00 1.7035E+00
|
|
prteigrs : nnsclo,ikpt= 1 61 max resid (excl. the buffer)= 3.32024E-01
|
|
Non-SCF case, kpt 62 ( 0.39286 1.00000 1.39286), residuals and eigenvalues=
|
|
3.55E-03 8.87E-02 4.59E-02 2.57E-01 2.59E-01 2.15E-01 6.51E-02 2.58E-01
|
|
3.82E-01 6.50E-02 1.11E-01 3.45E-02
|
|
-1.9782E-01 6.4087E-02 1.7847E-01 1.8019E-01 5.7559E-01 6.2999E-01
|
|
9.8205E-01 9.8932E-01 1.2459E+00 1.2797E+00 1.6510E+00 1.7362E+00
|
|
prteigrs : nnsclo,ikpt= 1 62 max resid (excl. the buffer)= 3.81781E-01
|
|
Non-SCF case, kpt 63 ( 0.42857 1.00000 1.42857), residuals and eigenvalues=
|
|
4.03E-03 9.68E-02 4.94E-02 3.14E-01 2.82E-01 2.75E-01 7.73E-02 3.06E-01
|
|
4.20E-01 6.78E-02 1.06E-01 3.30E-02
|
|
-1.5944E-01 2.0922E-02 1.7229E-01 1.7358E-01 5.8727E-01 6.0878E-01
|
|
1.0096E+00 1.0145E+00 1.2655E+00 1.2802E+00 1.6236E+00 1.7629E+00
|
|
prteigrs : nnsclo,ikpt= 1 63 max resid (excl. the buffer)= 4.20130E-01
|
|
Non-SCF case, kpt 64 ( 0.46429 1.00000 1.46429), residuals and eigenvalues=
|
|
6.51E-03 1.14E-01 5.76E-02 3.63E-01 3.19E-01 2.94E-01 8.47E-02 3.51E-01
|
|
4.60E-01 7.39E-02 1.21E-01 2.94E-02
|
|
-1.1846E-01 -2.1031E-02 1.6809E-01 1.6851E-01 5.9131E-01 6.0034E-01
|
|
1.0272E+00 1.0289E+00 1.2843E+00 1.2875E+00 1.6050E+00 1.7806E+00
|
|
prteigrs : nnsclo,ikpt= 1 64 max resid (excl. the buffer)= 4.60265E-01
|
|
Non-SCF case, kpt 65 ( 0.50000 1.00000 1.50000), residuals and eigenvalues=
|
|
9.25E-03 1.21E-01 5.88E-02 4.32E-01 4.04E-01 2.93E-01 9.72E-02 3.95E-01
|
|
7.89E-02 4.75E-01 1.15E-01 4.05E-02
|
|
-7.4935E-02 -6.0115E-02 1.6812E-01 1.6945E-01 5.8091E-01 6.1433E-01
|
|
1.0337E+00 1.0356E+00 1.2743E+00 1.2991E+00 1.6002E+00 1.7981E+00
|
|
prteigrs : nnsclo,ikpt= 1 65 max resid (excl. the buffer)= 4.74771E-01
|
|
Non-SCF case, kpt 66 ( 0.47500 0.97500 1.45000), residuals and eigenvalues=
|
|
8.04E-03 1.31E-01 6.50E-02 4.14E-01 3.60E-01 3.21E-01 9.85E-02 4.08E-01
|
|
5.14E-01 8.09E-02 1.41E-01 3.54E-02
|
|
-1.0443E-01 -3.0459E-02 1.7102E-01 1.7207E-01 5.9143E-01 6.1287E-01
|
|
1.0328E+00 1.0333E+00 1.2809E+00 1.3012E+00 1.5990E+00 1.8318E+00
|
|
prteigrs : nnsclo,ikpt= 1 66 max resid (excl. the buffer)= 5.14291E-01
|
|
Non-SCF case, kpt 67 ( 0.45000 0.95000 1.40000), residuals and eigenvalues=
|
|
6.55E-03 5.66E-02 4.09E-01 2.19E-01 1.25E-01 4.10E-01 1.55E-01 2.97E-01
|
|
1.31E-01 4.29E-01 1.11E-01 1.50E-01
|
|
-1.3278E-01 -6.4905E-03 1.5921E-01 1.6284E-01 5.8398E-01 6.0863E-01
|
|
1.0104E+00 1.0238E+00 1.2561E+00 1.2895E+00 1.6076E+00 1.8089E+00
|
|
prteigrs : nnsclo,ikpt= 1 67 max resid (excl. the buffer)= 4.29155E-01
|
|
Non-SCF case, kpt 68 ( 0.42500 0.92500 1.35000), residuals and eigenvalues=
|
|
5.00E-03 4.95E-02 3.54E-01 1.87E-01 1.11E-01 3.53E-01 1.40E-01 2.55E-01
|
|
1.12E-01 3.77E-01 8.72E-02 1.30E-01
|
|
-1.5697E-01 2.3653E-02 1.5183E-01 1.5792E-01 5.9432E-01 6.3737E-01
|
|
9.7863E-01 1.0090E+00 1.2450E+00 1.2631E+00 1.5809E+00 1.7781E+00
|
|
prteigrs : nnsclo,ikpt= 1 68 max resid (excl. the buffer)= 3.77211E-01
|
|
Non-SCF case, kpt 69 ( 0.40000 0.90000 1.30000), residuals and eigenvalues=
|
|
3.91E-03 4.18E-02 3.01E-01 1.60E-01 9.92E-02 2.99E-01 1.24E-01 2.18E-01
|
|
9.31E-02 3.25E-01 7.38E-02 1.10E-01
|
|
-1.7812E-01 5.0334E-02 1.4355E-01 1.5917E-01 6.1222E-01 6.7225E-01
|
|
9.3702E-01 9.9168E-01 1.2256E+00 1.2484E+00 1.5426E+00 1.7478E+00
|
|
prteigrs : nnsclo,ikpt= 1 69 max resid (excl. the buffer)= 3.25071E-01
|
|
Non-SCF case, kpt 70 ( 0.37500 0.87500 1.25000), residuals and eigenvalues=
|
|
3.17E-03 3.52E-02 2.53E-01 1.40E-01 8.99E-02 2.48E-01 1.09E-01 1.86E-01
|
|
7.55E-02 2.75E-01 6.84E-02 9.22E-02
|
|
-1.9615E-01 6.8398E-02 1.3510E-01 1.7132E-01 6.3634E-01 7.1127E-01
|
|
8.9015E-01 9.7201E-01 1.1991E+00 1.2432E+00 1.4926E+00 1.7234E+00
|
|
prteigrs : nnsclo,ikpt= 1 70 max resid (excl. the buffer)= 2.75417E-01
|
|
Non-SCF case, kpt 71 ( 0.35000 0.85000 1.20000), residuals and eigenvalues=
|
|
2.67E-03 2.99E-02 2.11E-01 1.25E-01 8.40E-02 2.03E-01 9.55E-02 1.61E-01
|
|
5.99E-02 2.30E-01 6.86E-02 7.68E-02
|
|
-2.1099E-01 7.6112E-02 1.2719E-01 1.9528E-01 6.6504E-01 7.4862E-01
|
|
8.4715E-01 9.5005E-01 1.1728E+00 1.2380E+00 1.4358E+00 1.7062E+00
|
|
prteigrs : nnsclo,ikpt= 1 71 max resid (excl. the buffer)= 2.30074E-01
|
|
Non-SCF case, kpt 72 ( 0.32500 0.82500 1.15000), residuals and eigenvalues=
|
|
2.36E-03 2.57E-02 1.74E-01 1.16E-01 8.23E-02 1.64E-01 8.43E-02 1.40E-01
|
|
4.72E-02 1.90E-01 7.45E-02 6.49E-02
|
|
-2.2258E-01 7.7495E-02 1.2044E-01 2.2524E-01 6.9658E-01 7.5668E-01
|
|
8.3836E-01 9.2576E-01 1.1496E+00 1.2269E+00 1.3821E+00 1.6937E+00
|
|
prteigrs : nnsclo,ikpt= 1 72 max resid (excl. the buffer)= 1.89875E-01
|
|
Non-SCF case, kpt 73 ( 0.30000 0.80000 1.10000), residuals and eigenvalues=
|
|
2.17E-03 2.27E-02 1.44E-01 1.14E-01 8.50E-02 1.32E-01 7.59E-02 1.25E-01
|
|
3.78E-02 1.56E-01 8.61E-02 5.65E-02
|
|
-2.3090E-01 7.6575E-02 1.1528E-01 2.5419E-01 7.2671E-01 7.3019E-01
|
|
8.7224E-01 8.9980E-01 1.1316E+00 1.2053E+00 1.3427E+00 1.6852E+00
|
|
prteigrs : nnsclo,ikpt= 1 73 max resid (excl. the buffer)= 1.55640E-01
|
|
Non-SCF case, kpt 74 ( 0.27500 0.77500 1.05000), residuals and eigenvalues=
|
|
2.07E-03 2.09E-02 1.22E-01 1.18E-01 9.28E-02 1.07E-01 7.08E-02 1.16E-01
|
|
3.20E-02 1.28E-01 1.03E-01 5.17E-02
|
|
-2.3590E-01 7.5402E-02 1.1196E-01 2.7566E-01 7.0223E-01 7.5718E-01
|
|
8.7532E-01 9.0774E-01 1.1202E+00 1.1776E+00 1.3228E+00 1.6807E+00
|
|
prteigrs : nnsclo,ikpt= 1 74 max resid (excl. the buffer)= 1.27815E-01
|
|
Non-SCF case, kpt 75 ( 0.25000 0.75000 1.00000), residuals and eigenvalues=
|
|
2.04E-03 2.03E-02 1.06E-01 1.28E-01 1.06E-01 8.85E-02 6.91E-02 1.13E-01
|
|
3.01E-02 1.07E-01 1.25E-01 5.04E-02
|
|
-2.3757E-01 7.4865E-02 1.1066E-01 2.8385E-01 6.9241E-01 7.7051E-01
|
|
8.6290E-01 9.2342E-01 1.1163E+00 1.1627E+00 1.3181E+00 1.6804E+00
|
|
prteigrs : nnsclo,ikpt= 1 75 max resid (excl. the buffer)= 1.27618E-01
|
|
Non-SCF case, kpt 76 ( 0.22500 0.72500 0.95000), residuals and eigenvalues=
|
|
2.07E-03 2.09E-02 9.74E-02 1.43E-01 1.24E-01 7.70E-02 7.09E-02 1.16E-01
|
|
3.19E-02 9.25E-02 1.53E-01 5.25E-02
|
|
-2.3591E-01 7.5250E-02 1.1146E-01 2.7612E-01 7.0221E-01 7.5714E-01
|
|
8.7407E-01 9.0848E-01 1.1202E+00 1.1736E+00 1.3257E+00 1.6846E+00
|
|
prteigrs : nnsclo,ikpt= 1 76 max resid (excl. the buffer)= 1.43380E-01
|
|
Non-SCF case, kpt 77 ( 0.20000 0.70000 0.90000), residuals and eigenvalues=
|
|
6.64E-02 6.75E-02 3.41E-02 3.39E-02 2.70E-02 2.53E-02 7.22E-02 4.41E-02
|
|
5.70E-02 5.50E-02 6.30E-02 6.23E-02
|
|
-2.2938E-01 7.6309E-02 1.1158E-01 2.5510E-01 7.2574E-01 7.2766E-01
|
|
8.7150E-01 9.0043E-01 1.1338E+00 1.2056E+00 1.3457E+00 1.6336E+00
|
|
prteigrs : nnsclo,ikpt= 1 77 max resid (excl. the buffer)= 7.22228E-02
|
|
Non-SCF case, kpt 78 ( 0.17500 0.67500 0.85000), residuals and eigenvalues=
|
|
5.91E-02 5.84E-02 1.78E-02 1.77E-02 1.39E-02 1.31E-02 5.59E-02 2.90E-02
|
|
4.31E-02 4.24E-02 4.64E-02 4.89E-02
|
|
-2.2182E-01 7.6734E-02 1.1632E-01 2.2501E-01 6.9363E-01 7.5562E-01
|
|
8.3735E-01 9.2445E-01 1.1495E+00 1.2226E+00 1.3831E+00 1.6271E+00
|
|
prteigrs : nnsclo,ikpt= 1 78 max resid (excl. the buffer)= 5.91097E-02
|
|
Non-SCF case, kpt 79 ( 0.15000 0.65000 0.80000), residuals and eigenvalues=
|
|
4.76E-02 4.66E-02 9.24E-03 8.95E-03 9.25E-03 8.64E-03 3.99E-02 2.73E-02
|
|
3.01E-02 3.00E-02 3.48E-02 3.73E-02
|
|
-2.1077E-01 7.4656E-02 1.2271E-01 1.9414E-01 6.6007E-01 7.4702E-01
|
|
8.4735E-01 9.4622E-01 1.1706E+00 1.2296E+00 1.4332E+00 1.6211E+00
|
|
prteigrs : nnsclo,ikpt= 1 79 max resid (excl. the buffer)= 4.75881E-02
|
|
Non-SCF case, kpt 80 ( 0.12500 0.62500 0.75000), residuals and eigenvalues=
|
|
3.50E-02 3.43E-02 5.13E-03 4.98E-03 7.00E-03 6.36E-03 2.70E-02 3.04E-02
|
|
1.89E-02 1.90E-02 2.68E-02 2.80E-02
|
|
-1.9626E-01 6.5927E-02 1.3024E-01 1.6931E-01 6.2917E-01 7.0851E-01
|
|
8.9073E-01 9.6604E-01 1.1947E+00 1.2315E+00 1.4851E+00 1.6146E+00
|
|
prteigrs : nnsclo,ikpt= 1 80 max resid (excl. the buffer)= 3.50278E-02
|
|
Non-SCF case, kpt 81 ( 0.10000 0.60000 0.70000), residuals and eigenvalues=
|
|
2.21E-02 2.22E-02 2.97E-03 2.93E-03 3.89E-03 3.86E-03 2.41E-02 1.45E-02
|
|
1.19E-02 1.19E-02 1.77E-02 1.82E-02
|
|
-1.7845E-01 4.6593E-02 1.3820E-01 1.5587E-01 6.0250E-01 6.6817E-01
|
|
9.3447E-01 9.8432E-01 1.2183E+00 1.2331E+00 1.5300E+00 1.6077E+00
|
|
prteigrs : nnsclo,ikpt= 1 81 max resid (excl. the buffer)= 2.40972E-02
|
|
Non-SCF case, kpt 82 ( 0.07500 0.57500 0.65000), residuals and eigenvalues=
|
|
1.30E-02 1.29E-02 1.24E-03 1.25E-03 2.29E-03 2.21E-03 1.25E-02 1.22E-02
|
|
5.65E-03 5.65E-03 1.16E-02 1.16E-02
|
|
-1.5746E-01 1.8388E-02 1.4572E-01 1.5239E-01 5.8170E-01 6.3204E-01
|
|
9.7534E-01 1.0003E+00 1.2364E+00 1.2387E+00 1.5634E+00 1.6015E+00
|
|
prteigrs : nnsclo,ikpt= 1 82 max resid (excl. the buffer)= 1.29896E-02
|
|
Non-SCF case, kpt 83 ( 0.05000 0.55000 0.60000), residuals and eigenvalues=
|
|
5.98E-03 5.96E-03 8.41E-04 8.77E-04 1.49E-03 1.45E-03 5.01E-03 7.45E-03
|
|
2.39E-03 2.38E-03 6.51E-03 6.54E-03
|
|
-1.3347E-01 -1.3623E-02 1.5185E-01 1.5371E-01 5.6809E-01 6.0222E-01
|
|
1.0056E+00 1.0139E+00 1.2430E+00 1.2532E+00 1.5844E+00 1.5972E+00
|
|
prteigrs : nnsclo,ikpt= 1 83 max resid (excl. the buffer)= 7.45099E-03
|
|
Non-SCF case, kpt 84 ( 0.02500 0.52500 0.55000), residuals and eigenvalues=
|
|
1.53E-03 1.53E-03 3.54E-04 3.35E-04 4.97E-04 5.07E-04 2.07E-03 1.18E-03
|
|
6.94E-04 6.93E-04 1.74E-03 1.72E-03
|
|
-1.0669E-01 -4.6104E-02 1.5577E-01 1.5600E-01 5.6289E-01 5.8016E-01
|
|
1.0227E+00 1.0239E+00 1.2517E+00 1.2600E+00 1.5939E+00 1.5956E+00
|
|
prteigrs : nnsclo,ikpt= 1 84 max resid (excl. the buffer)= 2.06502E-03
|
|
Non-SCF case, kpt 85 ( 0.00000 0.50000 0.50000), residuals and eigenvalues=
|
|
4.10E-15 5.55E-15 7.37E-15 7.24E-15 5.63E-15 1.12E-14 1.15E-14 9.97E-15
|
|
1.36E-14 1.27E-14 2.05E-13 7.35E-14
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 5.143E-01 exceeds tolwfr= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 75, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 5.143E-01, diffor: 0.000E+00, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 51.560E-03; max= 51.429E-02
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS75_EIG
|
|
Eigenvalues (hartree) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.4583 0.5000 0.5000 (reduced coord)
|
|
-0.18429 -0.10765 0.28577 0.28848 0.70503 0.71482 0.74795 0.96819
|
|
1.19234 1.29364 1.35293 1.35761
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.4167 0.5000 0.5000 (reduced coord)
|
|
-0.18639 -0.09578 0.26808 0.27847 0.69362 0.73298 0.76500 0.96753
|
|
1.17233 1.29274 1.35700 1.36206
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.3750 0.5000 0.5000 (reduced coord)
|
|
-0.18783 -0.07825 0.24186 0.26387 0.67624 0.76079 0.79225 0.95599
|
|
1.14921 1.28748 1.36975 1.38163
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.3333 0.5000 0.5000 (reduced coord)
|
|
-0.18734 -0.05668 0.21034 0.24677 0.65630 0.79560 0.82608 0.92498
|
|
1.13650 1.28194 1.38108 1.42320
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.2917 0.5000 0.5000 (reduced coord)
|
|
-0.18424 -0.03245 0.17642 0.22898 0.63621 0.83488 0.86220 0.87796
|
|
1.13752 1.27734 1.39664 1.47654
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.5000 (reduced coord)
|
|
-0.17818 -0.00742 0.14306 0.21184 0.61745 0.81917 0.87623 0.90233
|
|
1.14786 1.27358 1.41709 1.53645
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.2083 0.5000 0.5000 (reduced coord)
|
|
-0.16899 0.01396 0.11517 0.19633 0.60095 0.76064 0.91735 0.93901
|
|
1.16389 1.27053 1.44322 1.59498
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.1667 0.5000 0.5000 (reduced coord)
|
|
-0.15646 0.02015 0.10379 0.18246 0.58679 0.70293 0.95280 0.97036
|
|
1.18700 1.26686 1.47412 1.63129
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.1250 0.5000 0.5000 (reduced coord)
|
|
-0.14137 0.00299 0.11567 0.17150 0.57571 0.65146 0.98401 0.99561
|
|
1.20747 1.26426 1.51031 1.63644
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.0833 0.5000 0.5000 (reduced coord)
|
|
-0.12294 -0.02344 0.13528 0.16353 0.56804 0.60964 1.00791 1.01372
|
|
1.23073 1.26227 1.54874 1.62120
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.0417 0.5000 0.5000 (reduced coord)
|
|
-0.10152 -0.05107 0.15107 0.15869 0.56435 0.58083 1.02284 1.02437
|
|
1.24979 1.26081 1.58180 1.60333
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5357 0.5357 (reduced coord)
|
|
-0.11989 -0.03321 0.15881 0.15881 0.55646 0.58137 1.02199 1.02199
|
|
1.25042 1.26387 1.60221 1.60221
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5714 0.5714 (reduced coord)
|
|
-0.16025 0.01220 0.16406 0.16406 0.54975 0.60036 1.00520 1.00520
|
|
1.23922 1.26521 1.62001 1.62001
|
|
kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.0000 0.6071 0.6071 (reduced coord)
|
|
-0.19815 0.05822 0.17275 0.17275 0.54637 0.62427 0.97958 0.97958
|
|
1.22554 1.26235 1.64442 1.64442
|
|
kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.0000 0.6429 0.6429 (reduced coord)
|
|
-0.23334 0.10419 0.18484 0.18484 0.54597 0.65343 0.94756 0.94756
|
|
1.20976 1.25498 1.66578 1.66578
|
|
kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.0000 0.6786 0.6786 (reduced coord)
|
|
-0.26560 0.14937 0.20020 0.20020 0.54817 0.68804 0.91119 0.91119
|
|
1.19230 1.24303 1.66666 1.66666
|
|
kpt# 19, nband= 12, wtk= 1.00000, kpt= 0.0000 0.7143 0.7143 (reduced coord)
|
|
-0.29478 0.19299 0.21870 0.21870 0.55259 0.72794 0.87201 0.87201
|
|
1.17387 1.22702 1.63752 1.63752
|
|
kpt# 20, nband= 12, wtk= 1.00000, kpt= 0.0000 0.7500 0.7500 (reduced coord)
|
|
-0.32074 0.23439 0.24013 0.24013 0.55883 0.77230 0.83118 0.83118
|
|
1.15607 1.20780 1.50235 1.59288
|
|
kpt# 21, nband= 12, wtk= 1.00000, kpt= 0.0000 0.7857 0.7857 (reduced coord)
|
|
-0.34340 0.26418 0.26418 0.27286 0.56639 0.78959 0.78959 0.81893
|
|
1.14178 1.18656 1.47322 1.54648
|
|
kpt# 22, nband= 12, wtk= 1.00000, kpt= 0.0000 0.8214 0.8214 (reduced coord)
|
|
-0.36268 0.29040 0.29040 0.30776 0.57471 0.74806 0.74806 0.86323
|
|
1.13649 1.16481 1.44856 1.50409
|
|
kpt# 23, nband= 12, wtk= 1.00000, kpt= 0.0000 0.8571 0.8571 (reduced coord)
|
|
-0.37851 0.31807 0.31807 0.33835 0.58310 0.70755 0.70755 0.89756
|
|
1.14401 1.14872 1.42839 1.46806
|
|
kpt# 24, nband= 12, wtk= 1.00000, kpt= 0.0000 0.8929 0.8929 (reduced coord)
|
|
-0.39087 0.34595 0.34595 0.36379 0.59080 0.66944 0.66944 0.91582
|
|
1.12576 1.18552 1.41270 1.43943
|
|
kpt# 25, nband= 12, wtk= 1.00000, kpt= 0.0000 0.9286 0.9286 (reduced coord)
|
|
-0.39972 0.37185 0.37185 0.38311 0.59708 0.63616 0.63616 0.92075
|
|
1.11150 1.24468 1.40150 1.41874
|
|
kpt# 26, nband= 12, wtk= 1.00000, kpt= 0.0000 0.9643 0.9643 (reduced coord)
|
|
-0.40504 0.39166 0.39166 0.39526 0.60120 0.61187 0.61187 0.92005
|
|
1.10241 1.31803 1.39478 1.40625
|
|
kpt# 27, nband= 12, wtk= 1.00000, kpt= 0.0000 1.0000 1.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39254 1.40208
|
|
kpt# 28, nband= 12, wtk= 1.00000, kpt= 0.0357 1.0000 1.0357 (reduced coord)
|
|
-0.40504 0.39166 0.39173 0.39526 0.60120 0.61187 0.61188 0.92008
|
|
1.10241 1.31819 1.39892 1.40631
|
|
kpt# 29, nband= 12, wtk= 1.00000, kpt= 0.0714 1.0000 1.0714 (reduced coord)
|
|
-0.39972 0.37185 0.37198 0.38321 0.59710 0.63618 0.63622 0.92085
|
|
1.11150 1.24508 1.40746 1.41879
|
|
kpt# 30, nband= 12, wtk= 1.00000, kpt= 0.1071 1.0000 1.1071 (reduced coord)
|
|
-0.39087 0.34596 0.34644 0.36391 0.59086 0.66947 0.66948 0.91605
|
|
1.12576 1.18658 1.42356 1.43947
|
|
kpt# 31, nband= 12, wtk= 1.00000, kpt= 0.1429 1.0000 1.1429 (reduced coord)
|
|
-0.37851 0.31810 0.31901 0.33853 0.58325 0.70761 0.70767 0.89789
|
|
1.14404 1.15113 1.44637 1.46812
|
|
kpt# 32, nband= 12, wtk= 1.00000, kpt= 0.1786 1.0000 1.1786 (reduced coord)
|
|
-0.36267 0.29050 0.29184 0.30808 0.57507 0.74833 0.74836 0.86368
|
|
1.14049 1.16491 1.47658 1.50421
|
|
kpt# 33, nband= 12, wtk= 1.00000, kpt= 0.2143 1.0000 1.2143 (reduced coord)
|
|
-0.34340 0.26435 0.26608 0.27336 0.56737 0.78984 0.79012 0.81955
|
|
1.14846 1.18682 1.50775 1.54676
|
|
kpt# 34, nband= 12, wtk= 1.00000, kpt= 0.2500 1.0000 1.2500 (reduced coord)
|
|
-0.32073 0.23521 0.24058 0.24259 0.56081 0.77350 0.83175 0.83227
|
|
1.16446 1.20854 1.55150 1.59363
|
|
kpt# 35, nband= 12, wtk= 1.00000, kpt= 0.2750 0.9750 1.2500 (reduced coord)
|
|
-0.30204 0.20090 0.22359 0.23496 0.56238 0.74511 0.85851 0.86228
|
|
1.18458 1.22256 1.62701 1.63154
|
|
kpt# 36, nband= 12, wtk= 1.00000, kpt= 0.3000 0.9500 1.2500 (reduced coord)
|
|
-0.28013 0.16390 0.20272 0.22144 0.56994 0.72392 0.87651 0.88937
|
|
1.18954 1.22984 1.51209 1.66690
|
|
kpt# 37, nband= 12, wtk= 1.00000, kpt= 0.3250 0.9250 1.2500 (reduced coord)
|
|
-0.25502 0.12976 0.17985 0.20668 0.58576 0.71181 0.88795 0.91710
|
|
1.20944 1.22960 1.50490 1.69458
|
|
kpt# 38, nband= 12, wtk= 1.00000, kpt= 0.3500 0.9000 1.2500 (reduced coord)
|
|
-0.22697 0.09776 0.15687 0.18991 0.60828 0.70787 0.89178 0.94501
|
|
1.21927 1.22864 1.49819 1.71499
|
|
kpt# 39, nband= 12, wtk= 1.00000, kpt= 0.3750 0.8750 1.2500 (reduced coord)
|
|
-0.19615 0.06840 0.13510 0.17132 0.63634 0.71127 0.89015 0.97201
|
|
1.19911 1.24322 1.49258 1.72345
|
|
kpt# 40, nband= 12, wtk= 1.00000, kpt= 0.3889 0.8889 1.2222 (reduced coord)
|
|
-0.20390 0.06389 0.13519 0.18605 0.64536 0.74227 0.86425 0.95291
|
|
1.18005 1.24258 1.45788 1.65684
|
|
kpt# 41, nband= 12, wtk= 1.00000, kpt= 0.4028 0.9028 1.1944 (reduced coord)
|
|
-0.20883 0.04196 0.15070 0.20455 0.65119 0.78000 0.84388 0.92759
|
|
1.16112 1.24483 1.42748 1.58760
|
|
kpt# 42, nband= 12, wtk= 1.00000, kpt= 0.4167 0.9167 1.1667 (reduced coord)
|
|
-0.21076 0.01354 0.17397 0.22343 0.65796 0.79150 0.85583 0.89529
|
|
1.14714 1.25193 1.40136 1.52455
|
|
kpt# 43, nband= 12, wtk= 1.00000, kpt= 0.4306 0.9306 1.1389 (reduced coord)
|
|
-0.20992 -0.01562 0.19989 0.24182 0.66625 0.77558 0.85497 0.90075
|
|
1.13963 1.25854 1.37954 1.46946
|
|
kpt# 44, nband= 12, wtk= 1.00000, kpt= 0.4444 0.9444 1.1111 (reduced coord)
|
|
-0.20640 -0.04358 0.22641 0.25833 0.67680 0.75712 0.81878 0.93685
|
|
1.14224 1.26973 1.36046 1.42418
|
|
kpt# 45, nband= 12, wtk= 1.00000, kpt= 0.4583 0.9583 1.0833 (reduced coord)
|
|
-0.20059 -0.06890 0.25140 0.27236 0.68808 0.74008 0.78561 0.96014
|
|
1.15631 1.28237 1.34528 1.39124
|
|
kpt# 46, nband= 12, wtk= 1.00000, kpt= 0.4722 0.9722 1.0556 (reduced coord)
|
|
-0.19332 -0.09041 0.27249 0.28306 0.69869 0.72506 0.76052 0.96783
|
|
1.17681 1.29277 1.33965 1.37056
|
|
kpt# 47, nband= 12, wtk= 1.00000, kpt= 0.4861 0.9861 1.0278 (reduced coord)
|
|
-0.18638 -0.10595 0.28690 0.28977 0.70602 0.71322 0.74667 0.96805
|
|
1.19350 1.29389 1.34878 1.35958
|
|
kpt# 48, nband= 12, wtk= 1.00000, kpt= 0.5000 1.0000 1.0000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
kpt# 49, nband= 12, wtk= 1.00000, kpt= 0.4750 1.0000 1.0250 (reduced coord)
|
|
-0.19495 -0.09730 0.29050 0.29141 0.70627 0.71176 0.74403 0.96738
|
|
1.19439 1.29542 1.34276 1.35577
|
|
kpt# 50, nband= 12, wtk= 1.00000, kpt= 0.4500 1.0000 1.0500 (reduced coord)
|
|
-0.21719 -0.06620 0.28609 0.28953 0.69936 0.72119 0.74858 0.96538
|
|
1.18178 1.29025 1.32704 1.35523
|
|
kpt# 51, nband= 12, wtk= 1.00000, kpt= 0.4250 1.0000 1.0750 (reduced coord)
|
|
-0.24000 -0.02883 0.27953 0.28660 0.68802 0.73561 0.75678 0.95507
|
|
1.16928 1.26203 1.33906 1.35601
|
|
kpt# 52, nband= 12, wtk= 1.00000, kpt= 0.4000 1.0000 1.1000 (reduced coord)
|
|
-0.26081 0.01188 0.27172 0.28289 0.67308 0.75339 0.76807 0.93081
|
|
1.16460 1.23437 1.36002 1.36132
|
|
kpt# 53, nband= 12, wtk= 1.00000, kpt= 0.3750 1.0000 1.1250 (reduced coord)
|
|
-0.27885 0.05461 0.26357 0.27864 0.65508 0.77259 0.78140 0.89491
|
|
1.16935 1.21198 1.36915 1.38984
|
|
kpt# 54, nband= 12, wtk= 1.00000, kpt= 0.3500 1.0000 1.1500 (reduced coord)
|
|
-0.29382 0.09813 0.25590 0.27403 0.63413 0.79133 0.79549 0.85566
|
|
1.17858 1.19476 1.38508 1.42489
|
|
kpt# 55, nband= 12, wtk= 1.00000, kpt= 0.3250 1.0000 1.1750 (reduced coord)
|
|
-0.30555 0.14083 0.24933 0.26894 0.61061 0.80781 0.80792 0.82173
|
|
1.17646 1.19308 1.40893 1.46692
|
|
kpt# 56, nband= 12, wtk= 1.00000, kpt= 0.3000 1.0000 1.2000 (reduced coord)
|
|
-0.31397 0.18035 0.24441 0.26292 0.58689 0.79331 0.82046 0.82173
|
|
1.16623 1.20112 1.44098 1.51542
|
|
kpt# 57, nband= 12, wtk= 1.00000, kpt= 0.2750 1.0000 1.2250 (reduced coord)
|
|
-0.31904 0.21394 0.24129 0.25436 0.56834 0.77866 0.82853 0.82941
|
|
1.15984 1.20681 1.48137 1.56703
|
|
kpt# 58, nband= 12, wtk= 1.00000, kpt= 0.2500 1.0000 1.2500 (reduced coord)
|
|
-0.32073 0.23521 0.24058 0.24259 0.56081 0.77350 0.83175 0.83227
|
|
1.16446 1.20854 1.55150 1.59363
|
|
kpt# 59, nband= 12, wtk= 1.00000, kpt= 0.2857 1.0000 1.2857 (reduced coord)
|
|
-0.29476 0.19444 0.21980 0.22169 0.55674 0.73007 0.87301 0.87418
|
|
1.18324 1.22907 1.60121 1.64013
|
|
kpt# 60, nband= 12, wtk= 1.00000, kpt= 0.3214 1.0000 1.3214 (reduced coord)
|
|
-0.26553 0.15173 0.20228 0.20406 0.55738 0.69106 0.91228 0.91598
|
|
1.20610 1.24870 1.64313 1.67366
|
|
kpt# 61, nband= 12, wtk= 1.00000, kpt= 0.3571 1.0000 1.3571 (reduced coord)
|
|
-0.23320 0.10796 0.18880 0.18980 0.56446 0.65739 0.94907 0.95583
|
|
1.22563 1.26791 1.66454 1.70349
|
|
kpt# 62, nband= 12, wtk= 1.00000, kpt= 0.3929 1.0000 1.3929 (reduced coord)
|
|
-0.19782 0.06409 0.17847 0.18019 0.57559 0.62999 0.98205 0.98932
|
|
1.24594 1.27966 1.65102 1.73623
|
|
kpt# 63, nband= 12, wtk= 1.00000, kpt= 0.4286 1.0000 1.4286 (reduced coord)
|
|
-0.15944 0.02092 0.17229 0.17358 0.58727 0.60878 1.00957 1.01450
|
|
1.26550 1.28017 1.62364 1.76286
|
|
kpt# 64, nband= 12, wtk= 1.00000, kpt= 0.4643 1.0000 1.4643 (reduced coord)
|
|
-0.11846 -0.02103 0.16809 0.16851 0.59131 0.60034 1.02721 1.02895
|
|
1.28434 1.28751 1.60502 1.78061
|
|
kpt# 65, nband= 12, wtk= 1.00000, kpt= 0.5000 1.0000 1.5000 (reduced coord)
|
|
-0.07493 -0.06012 0.16812 0.16945 0.58091 0.61433 1.03367 1.03559
|
|
1.27434 1.29907 1.60016 1.79813
|
|
kpt# 66, nband= 12, wtk= 1.00000, kpt= 0.4750 0.9750 1.4500 (reduced coord)
|
|
-0.10443 -0.03046 0.17102 0.17207 0.59143 0.61287 1.03283 1.03329
|
|
1.28091 1.30117 1.59899 1.83183
|
|
kpt# 67, nband= 12, wtk= 1.00000, kpt= 0.4500 0.9500 1.4000 (reduced coord)
|
|
-0.13278 -0.00649 0.15921 0.16284 0.58398 0.60863 1.01036 1.02381
|
|
1.25607 1.28946 1.60758 1.80890
|
|
kpt# 68, nband= 12, wtk= 1.00000, kpt= 0.4250 0.9250 1.3500 (reduced coord)
|
|
-0.15697 0.02365 0.15183 0.15792 0.59432 0.63737 0.97863 1.00904
|
|
1.24504 1.26308 1.58088 1.77807
|
|
kpt# 69, nband= 12, wtk= 1.00000, kpt= 0.4000 0.9000 1.3000 (reduced coord)
|
|
-0.17812 0.05033 0.14355 0.15917 0.61222 0.67225 0.93702 0.99168
|
|
1.22564 1.24837 1.54255 1.74776
|
|
kpt# 70, nband= 12, wtk= 1.00000, kpt= 0.3750 0.8750 1.2500 (reduced coord)
|
|
-0.19615 0.06840 0.13510 0.17132 0.63634 0.71127 0.89015 0.97201
|
|
1.19911 1.24322 1.49258 1.72345
|
|
kpt# 71, nband= 12, wtk= 1.00000, kpt= 0.3500 0.8500 1.2000 (reduced coord)
|
|
-0.21099 0.07611 0.12719 0.19528 0.66504 0.74862 0.84715 0.95005
|
|
1.17277 1.23802 1.43582 1.70616
|
|
kpt# 72, nband= 12, wtk= 1.00000, kpt= 0.3250 0.8250 1.1500 (reduced coord)
|
|
-0.22258 0.07749 0.12044 0.22524 0.69658 0.75668 0.83836 0.92576
|
|
1.14957 1.22691 1.38207 1.69369
|
|
kpt# 73, nband= 12, wtk= 1.00000, kpt= 0.3000 0.8000 1.1000 (reduced coord)
|
|
-0.23090 0.07657 0.11528 0.25419 0.72671 0.73019 0.87224 0.89980
|
|
1.13155 1.20531 1.34269 1.68521
|
|
kpt# 74, nband= 12, wtk= 1.00000, kpt= 0.2750 0.7750 1.0500 (reduced coord)
|
|
-0.23590 0.07540 0.11196 0.27566 0.70223 0.75718 0.87532 0.90774
|
|
1.12019 1.17765 1.32276 1.68067
|
|
kpt# 75, nband= 12, wtk= 1.00000, kpt= 0.2500 0.7500 1.0000 (reduced coord)
|
|
-0.23757 0.07487 0.11066 0.28385 0.69241 0.77051 0.86290 0.92342
|
|
1.11633 1.16274 1.31808 1.68043
|
|
kpt# 76, nband= 12, wtk= 1.00000, kpt= 0.2250 0.7250 0.9500 (reduced coord)
|
|
-0.23591 0.07525 0.11146 0.27612 0.70221 0.75714 0.87407 0.90848
|
|
1.12021 1.17360 1.32569 1.68459
|
|
kpt# 77, nband= 12, wtk= 1.00000, kpt= 0.2000 0.7000 0.9000 (reduced coord)
|
|
-0.22938 0.07631 0.11158 0.25510 0.72574 0.72766 0.87150 0.90043
|
|
1.13383 1.20563 1.34566 1.63365
|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.1750 0.6750 0.8500 (reduced coord)
|
|
-0.22182 0.07673 0.11632 0.22501 0.69363 0.75562 0.83735 0.92445
|
|
1.14950 1.22261 1.38314 1.62710
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.1500 0.6500 0.8000 (reduced coord)
|
|
-0.21077 0.07466 0.12271 0.19414 0.66007 0.74702 0.84735 0.94622
|
|
1.17061 1.22961 1.43320 1.62111
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.1250 0.6250 0.7500 (reduced coord)
|
|
-0.19626 0.06593 0.13024 0.16931 0.62917 0.70851 0.89073 0.96604
|
|
1.19467 1.23151 1.48508 1.61464
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.1000 0.6000 0.7000 (reduced coord)
|
|
-0.17845 0.04659 0.13820 0.15587 0.60250 0.66817 0.93447 0.98432
|
|
1.21829 1.23309 1.52998 1.60771
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.0750 0.5750 0.6500 (reduced coord)
|
|
-0.15746 0.01839 0.14572 0.15239 0.58170 0.63204 0.97534 1.00027
|
|
1.23643 1.23866 1.56337 1.60150
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.0500 0.5500 0.6000 (reduced coord)
|
|
-0.13347 -0.01362 0.15185 0.15371 0.56809 0.60222 1.00563 1.01391
|
|
1.24297 1.25321 1.58436 1.59722
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.0250 0.5250 0.5500 (reduced coord)
|
|
-0.10669 -0.04610 0.15577 0.15600 0.56289 0.58016 1.02274 1.02390
|
|
1.25169 1.26003 1.59386 1.59561
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
Eigenvalues ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.4583 0.5000 0.5000 (reduced coord)
|
|
-5.01477 -2.92927 7.77621 7.84980 19.18479 19.45128 20.35274 26.34582
|
|
32.44516 35.20173 36.81497 36.94233
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.4167 0.5000 0.5000 (reduced coord)
|
|
-5.07200 -2.60626 7.29480 7.57751 18.87427 19.94540 20.81683 26.32787
|
|
31.90082 35.17728 36.92580 37.06355
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.3750 0.5000 0.5000 (reduced coord)
|
|
-5.11110 -2.12924 6.58137 7.18030 18.40144 20.70205 21.55824 26.01371
|
|
31.27151 35.03401 37.27291 37.59594
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.3333 0.5000 0.5000 (reduced coord)
|
|
-5.09788 -1.54239 5.72362 6.71497 17.85881 21.64936 22.47880 25.16990
|
|
30.92561 34.88325 37.58103 38.72719
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.2917 0.5000 0.5000 (reduced coord)
|
|
-5.01346 -0.88289 4.80066 6.23076 17.31211 22.71827 23.46154 23.89061
|
|
30.95361 34.75824 38.00442 40.17859
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.5000 (reduced coord)
|
|
-4.84842 -0.20200 3.89281 5.76434 16.80160 22.29080 23.84352 24.55361
|
|
31.23490 34.65596 38.56109 41.80904
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.2083 0.5000 0.5000 (reduced coord)
|
|
-4.59849 0.37993 3.13384 5.34245 16.35276 20.69796 24.96242 25.55185
|
|
31.67098 34.57288 39.27206 43.40172
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.1667 0.5000 0.5000 (reduced coord)
|
|
-4.25743 0.54843 2.82438 4.96496 15.96731 19.12772 25.92711 26.40492
|
|
32.30002 34.47304 40.11290 44.38968
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.1250 0.5000 0.5000 (reduced coord)
|
|
-3.84701 0.08145 3.14762 4.66681 15.66585 17.72719 26.77614 27.09191
|
|
32.85681 34.40219 41.09775 44.52977
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.0833 0.5000 0.5000 (reduced coord)
|
|
-3.34528 -0.63776 3.68124 4.44994 15.45717 16.58902 27.42665 27.58466
|
|
33.48995 34.34816 42.14340 44.11523
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.0417 0.5000 0.5000 (reduced coord)
|
|
-2.76249 -1.38960 4.11073 4.31810 15.35677 15.80509 27.83299 27.87460
|
|
34.00839 34.30838 43.04284 43.62891
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
-2.10641 -2.10641 4.27386 4.27386 15.42526 15.42526 27.96965 27.96965
|
|
34.25294 34.25295 43.42299 43.42299
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5357 0.5357 (reduced coord)
|
|
-3.26250 -0.90368 4.32155 4.32155 15.14209 15.81976 27.80968 27.80968
|
|
34.02559 34.39178 43.59840 43.59840
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5714 0.5714 (reduced coord)
|
|
-4.36071 0.33186 4.46427 4.46427 14.95953 16.33672 27.35283 27.35283
|
|
33.72089 34.42824 44.08281 44.08281
|
|
kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.0000 0.6071 0.6071 (reduced coord)
|
|
-5.39207 1.58418 4.70083 4.70083 14.86759 16.98712 26.65566 26.65566
|
|
33.34869 34.35042 44.74691 44.74691
|
|
kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.0000 0.6429 0.6429 (reduced coord)
|
|
-6.34955 2.83510 5.02964 5.02964 14.85662 17.78061 25.78449 25.78449
|
|
32.91936 34.14965 45.32806 45.32806
|
|
kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.0000 0.6786 0.6786 (reduced coord)
|
|
-7.22745 4.06461 5.44780 5.44780 14.91639 18.72242 24.79473 24.79473
|
|
32.44403 33.82452 45.35206 45.35206
|
|
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|
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kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
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|
|
================================================================================
|
|
== DATASET 76 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 76, }
|
|
dimensions: {natom: 2, nkpt: 85, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 824, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 72.
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|
|
|
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 75.
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|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 71.
|
|
|
|
mkfilename : get1den/=0, take file _DEN from output of DATASET 74.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.5000 0.5000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 1.93591
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
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- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
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- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
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- 6.00000 4.00000 171101 znucl, zion, pspdat
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8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
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nproj 2 2
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extension_switch 1
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pspatm : epsatm= 4.35103316
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--- l ekb(1:nproj) -->
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0 6.431505 0.400560
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1 -4.185684 -0.892924
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pspatm: atomic psp has been read and splines computed
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--------------------------------------------------------------------------------
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==> initialize data related to q vector <==
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The list of irreducible perturbations for this q vector is:
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1) idir= 1 ipert= 1
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2) idir= 2 ipert= 1
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3) idir= 3 ipert= 1
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4) idir= 1 ipert= 2
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5) idir= 2 ipert= 2
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6) idir= 3 ipert= 2
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================================================================================
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--------------------------------------------------------------------------------
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Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.500000
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Perturbation : displacement of atom 1 along direction 1
|
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The set of symmetries contains only one element for this perturbation.
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symkpt : not enough symmetry to change the number of k points.
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--------------------------------------------------------------------------------
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--------------------------------------------------------------------------------
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Initialisation of the first-order wave-functions :
|
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ireadwf= 0
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================================================================================
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|
|
|
----iterations are completed or convergence reached----
|
|
|
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Mean square residual over all n,k,spin= 39.675E-10; max= 99.946E-10
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|
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Thirteen components of 2nd-order total energy (hartree) are
|
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1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
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kin0= 2.98407560E+04 eigvalue= -8.59956648E+02 local= -1.01960697E+04
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4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
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loc psp = -1.67877502E+02 Hartree= 3.97433113E+01 xc= -1.05899068E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
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7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.18525266E+03 enl0= 8.98316378E+03 enl1= -5.08812693E+04
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1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
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erelax= -2.10668473E+04
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10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730977E+01 fr.nonlo= 2.61571495E+04 Ewald= 2.97738910E+01
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13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717694E+00 frxc 2 = 8.46330750E+00
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Resulting in :
|
|
2DEtotal= 0.5171705306E+04 Ha. Also 2DEtotal= 0.140729258288E+06 eV
|
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(2DErelax= -2.1066847318E+04 Ha. 2DEnonrelax= 2.6238552624E+04 Ha)
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( non-var. 2DEtotal : 7.1397920569E+02 Ha)
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--------------------------------------------------------------------------------
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Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.500000
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Perturbation : displacement of atom 1 along direction 2
|
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The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
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|
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--------------------------------------------------------------------------------
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--------------------------------------------------------------------------------
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|
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Initialisation of the first-order wave-functions :
|
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ireadwf= 0
|
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================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 40.258E-10; max= 99.750E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.04775815E+04 eigvalue= -9.31447280E+02 local= -1.04318861E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.98782603E+02 Hartree= 5.27636384E+01 xc= -1.05364697E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.15564633E+03 enl0= 9.19126644E+03 enl1= -5.19520783E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.16474729E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730947E+01 fr.nonlo= 2.67238446E+04 Ewald= 4.53563294E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717693E+00 frxc 2 = 8.46330738E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5173357227E+04 Ha. Also 2DEtotal= 0.140774209356E+06 eV
|
|
(2DErelax= -2.1647472881E+04 Ha. 2DEnonrelax= 2.6820830109E+04 Ha)
|
|
( non-var. 2DEtotal : 7.4539963332E+02 Ha)
|
|
|
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--------------------------------------------------------------------------------
|
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Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
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--------------------------------------------------------------------------------
|
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|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 41.984E-10; max= 99.707E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.00032908E+04 eigvalue= -8.87985468E+02 local= -1.01644391E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.98783488E+02 Hartree= 5.27643109E+01 xc= -1.05366197E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.18998016E+03 enl0= 8.78255418E+03 enl1= -5.06118543E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.08450094E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730946E+01 fr.nonlo= 2.61945348E+04 Ewald= 4.53563294E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717692E+00 frxc 2 = 8.46330734E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5446510883E+04 Ha. Also 2DEtotal= 0.148207098345E+06 eV
|
|
(2DErelax= -2.0845009445E+04 Ha. 2DEnonrelax= 2.6291520329E+04 Ha)
|
|
( non-var. 2DEtotal : 8.8620145803E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.813E-10; max= 99.974E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.98378643E+04 eigvalue= -8.59656080E+02 local= -1.01939185E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.67877980E+02 Hartree= 3.97435714E+01 xc= -1.05899379E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.18709018E+03 enl0= 8.98238936E+03 enl1= -5.08818301E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.10667852E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730985E+01 fr.nonlo= 2.61571261E+04 Ewald= 2.97738910E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717665E+00 frxc 2 = 8.46330874E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5171743987E+04 Ha. Also 2DEtotal= 0.140730310860E+06 eV
|
|
(2DErelax= -2.1066785211E+04 Ha. 2DEnonrelax= 2.6238529198E+04 Ha)
|
|
( non-var. 2DEtotal : 7.1367514372E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 40.464E-10; max= 99.494E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.04765828E+04 eigvalue= -9.31667180E+02 local= -1.04304194E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.98784713E+02 Hartree= 5.27651052E+01 xc= -1.05366971E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.15671367E+03 enl0= 9.19082328E+03 enl1= -5.19562693E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.16507924E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730990E+01 fr.nonlo= 2.67238890E+04 Ewald= 4.53563294E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717669E+00 frxc 2 = 8.46330892E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5170082115E+04 Ha. Also 2DEtotal= 0.140685089020E+06 eV
|
|
(2DErelax= -2.1650792438E+04 Ha. 2DEnonrelax= 2.6820874553E+04 Ha)
|
|
( non-var. 2DEtotal : 7.4334756628E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 41.472E-10; max= 99.869E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.00060072E+04 eigvalue= -8.87549721E+02 local= -1.01675796E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.98783218E+02 Hartree= 5.27644598E+01 xc= -1.05365786E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.18968154E+03 enl0= 8.78390205E+03 enl1= -5.06126242E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.08447181E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22731006E+01 fr.nonlo= 2.61945542E+04 Ewald= 4.53563294E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717668E+00 frxc 2 = 8.46330891E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5446821703E+04 Ha. Also 2DEtotal= 0.148215556168E+06 eV
|
|
(2DErelax= -2.0844718085E+04 Ha. 2DEnonrelax= 2.6291539788E+04 Ha)
|
|
( non-var. 2DEtotal : 8.8583609648E+02 Ha)
|
|
|
|
Components of the Sternheimer part only of the second-order derivatives of the electronic energy,
|
|
EIGR2D, in Ha unit.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -6.5251099846E+00 0.0000000000E+00
|
|
1 1 2 1 -1.7365633716E+00 1.2236103966E-06
|
|
1 1 3 1 -1.7365600292E+00 9.3692613605E-07
|
|
2 1 1 1 -1.7365633716E+00 -1.2236103972E-06
|
|
2 1 2 1 -3.5103513893E+00 0.0000000000E+00
|
|
2 1 3 1 -1.6592364050E+00 -2.0906719507E-06
|
|
3 1 1 1 -1.7365600292E+00 -9.3692613624E-07
|
|
3 1 2 1 -1.6592364050E+00 2.0906719508E-06
|
|
3 1 3 1 -3.5103463101E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 2.5031301814E-02 0.0000000000E+00
|
|
1 1 2 1 2.9144319597E-02 -9.9830326928E-06
|
|
1 1 3 1 2.9144012191E-02 -9.3685452910E-06
|
|
2 1 1 1 2.9144319597E-02 9.9830326928E-06
|
|
2 1 2 1 3.4153554556E+00 0.0000000000E+00
|
|
2 1 3 1 3.4153641387E+00 1.2533277670E-05
|
|
3 1 1 1 2.9144012191E-02 9.3685452910E-06
|
|
3 1 2 1 3.4153641387E+00 -1.2533277670E-05
|
|
3 1 3 1 3.4153728220E+00 0.0000000000E+00
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 713.9792056835 0.0000000000
|
|
1 1 2 1 6.1278359154 -309.3597349459
|
|
1 1 3 1 428.2654607481 -523.9024169901
|
|
1 1 1 2 -79.0769367917 163.0378428462
|
|
1 1 2 2 -142.4692308057 119.8136058477
|
|
1 1 3 2 -5.5917984555 39.3797855461
|
|
|
|
2 1 1 1 -60.7341659853 274.4943057284
|
|
2 1 2 1 745.3996333073 0.0000000000
|
|
2 1 3 1 470.2333088362 -556.9519664132
|
|
2 1 1 2 119.3261596119 327.1155388392
|
|
2 1 2 2 134.9373467567 106.9715593249
|
|
2 1 3 2 -12.8239088110 225.0618961917
|
|
|
|
3 1 1 1 371.4704050960 475.7860538741
|
|
3 1 2 1 486.6334354122 469.2218876978
|
|
3 1 3 1 886.2014580213 0.0000000000
|
|
3 1 1 2 -41.1942870084 260.0449533093
|
|
3 1 2 2 -118.9979515959 19.9172998436
|
|
3 1 3 2 40.6736191318 229.1828532454
|
|
|
|
1 2 1 1 -79.2497760266 -163.4897451477
|
|
1 2 2 1 -142.2624717797 -120.9582224824
|
|
1 2 3 1 -4.1860983046 -40.4879384037
|
|
1 2 1 2 713.6751437146 0.0000000000
|
|
1 2 2 2 5.4233952762 310.3713025060
|
|
1 2 3 2 429.3149184083 524.4926652368
|
|
|
|
2 2 1 1 120.3143872552 -327.7035530265
|
|
2 2 2 1 136.2883027769 -105.7562011388
|
|
2 2 3 1 -11.5923352535 -223.5779971023
|
|
2 2 1 2 -62.1769665886 -274.8548059268
|
|
2 2 2 2 743.3475662757 0.0000000000
|
|
2 2 3 2 468.8889798833 557.3856594105
|
|
|
|
3 2 1 1 -41.5812220293 -260.2050577896
|
|
3 2 2 1 -119.1786294662 -19.3059617047
|
|
3 2 3 1 40.6749114067 -229.0878513276
|
|
3 2 1 2 371.9117948433 -476.1585411433
|
|
3 2 2 2 485.9948707903 -469.6371453864
|
|
3 2 3 2 885.8360964699 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 57.3960640320 -0.1065698524
|
|
1 1 2 1 -15.7326688441 -1.3769487571
|
|
1 1 3 1 -2.3679847354 35.0553163976
|
|
1 1 1 2 0.7774848933 -0.0489821900
|
|
1 1 2 2 0.7236278743 18.6713206216
|
|
1 1 3 2 6.3331156635 0.3665741134
|
|
|
|
2 1 1 1 -12.4471046879 -0.1880805391
|
|
2 1 2 1 50.3428186380 1.6715991486
|
|
2 1 3 1 1.1067470123 7.3639265856
|
|
2 1 1 2 -2.4441676277 -0.4423048347
|
|
2 1 2 2 4.5945461484 2.3949535788
|
|
2 1 3 2 -15.3495241523 1.9127968934
|
|
|
|
3 1 1 1 -0.1028666802 -37.2151497797
|
|
3 1 2 1 0.6548648426 -11.3019289687
|
|
3 1 3 1 11.9933534060 2.2664032345
|
|
3 1 1 2 -0.6523703501 0.2697362105
|
|
3 1 2 2 -2.0000142320 1.3129518785
|
|
3 1 3 2 5.6558269304 9.0160886580
|
|
|
|
1 2 1 1 0.7778564052 0.1826259935
|
|
1 2 2 1 0.7154982254 -18.6843487289
|
|
1 2 3 1 6.3759943191 -0.3668424807
|
|
1 2 1 2 57.3052115237 0.0874837543
|
|
1 2 2 2 -15.7656681800 1.3890074485
|
|
1 2 3 2 -2.3662877945 -35.1002772183
|
|
|
|
2 2 1 1 -2.4352227212 0.3475537428
|
|
2 2 2 1 4.5934753932 -2.4122893460
|
|
2 2 3 1 -15.4179396583 -1.8965380988
|
|
2 2 1 2 -12.4211291023 0.2052467710
|
|
2 2 2 2 50.4078944095 -1.6817379738
|
|
2 2 3 2 1.1125995863 -7.3543258326
|
|
|
|
3 2 1 1 -0.5811772983 -0.2558219240
|
|
3 2 2 1 -1.9528841122 -1.3142641955
|
|
3 2 3 1 5.6626663566 -9.0542690877
|
|
3 2 1 2 -0.0997065960 37.2698853921
|
|
3 2 2 2 0.6548689047 11.2931557345
|
|
3 2 3 2 11.8951237071 -2.2570919281
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.50000
|
|
Phonon energies in Hartree :
|
|
-2.956402E-02 -2.192720E-02 4.848857E-02 5.084329E-02 5.989172E-02
|
|
6.134379E-02
|
|
Phonon energies in meV :
|
|
- -8.044778E+02 -5.966696E+02 1.319441E+03 1.383516E+03 1.629737E+03
|
|
- 1.669249E+03
|
|
Phonon frequencies in cm-1 :
|
|
- -6.488552E+03 -4.812465E+03 1.064201E+04 1.115881E+04 1.314471E+04
|
|
- 1.346341E+04
|
|
Phonon frequencies in Thz :
|
|
- -1.945219E+02 -1.442741E+02 3.190394E+02 3.345328E+02 3.940686E+02
|
|
- 4.036228E+02
|
|
Phonon energies in Kelvin :
|
|
- -9.335567E+03 -6.924055E+03 1.531146E+04 1.605502E+04 1.891229E+04
|
|
- 1.937081E+04
|
|
Components of second-order derivatives of the electronic energy, EIGR2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -1.1237523269E+01 0.0000000000E+00
|
|
1 1 2 1 -7.0332666570E+00 1.1342354890E-05
|
|
1 1 3 1 -7.0331948319E+00 -6.7118050853E-05
|
|
2 1 1 1 -7.0332666570E+00 -1.1342354890E-05
|
|
2 1 2 1 -1.0158530190E+01 0.0000000000E+00
|
|
2 1 3 1 -7.6410100318E+00 -1.3309207871E-04
|
|
3 1 1 1 -7.0331948319E+00 6.7118050853E-05
|
|
3 1 2 1 -7.6410100318E+00 1.3309207871E-04
|
|
3 1 3 1 -1.0158368800E+01 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 2.5031301814E-02 0.0000000000E+00
|
|
1 1 2 1 2.9144319597E-02 -9.9830326928E-06
|
|
1 1 3 1 2.9144012191E-02 -9.3685452910E-06
|
|
2 1 1 1 2.9144319597E-02 9.9830326928E-06
|
|
2 1 2 1 3.4153554556E+00 0.0000000000E+00
|
|
2 1 3 1 3.4153641387E+00 1.2533277670E-05
|
|
3 1 1 1 2.9144012191E-02 9.3685452910E-06
|
|
3 1 2 1 3.4153641387E+00 -1.2533277670E-05
|
|
3 1 3 1 3.4153728220E+00 0.0000000000E+00
|
|
|
|
================================================================================
|
|
|
|
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
|
|
Warning : the total shift must be computed through anaddb,
|
|
here, only the contribution of one q point is printed.
|
|
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
|
|
|
|
Eigenvalues (hartree) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 85 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.00066 -0.00097 -0.00270 -0.00270 -0.00328 -0.00328 0.00048 -0.00269
|
|
-0.00418 -0.00392 0.00074 0.00074
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.01787 -0.02650 -0.07348 -0.07348 -0.08934 -0.08934 0.01308 -0.07331
|
|
-0.11361 -0.10668 0.02026 0.02026
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 81 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 81, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
|
|
- 6.00000 4.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 4.35103316
|
|
--- l ekb(1:nproj) -->
|
|
0 6.431505 0.400560
|
|
1 -4.185684 -0.892924
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 796.875 796.819
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 81, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -11.922725882413 -1.192E+01 2.911E-01 8.328E+01
|
|
ETOT 2 -11.945614661826 -2.289E-02 4.807E-04 2.574E-01
|
|
ETOT 3 -11.945657908321 -4.325E-05 1.083E-04 1.417E-02
|
|
ETOT 4 -11.945656809427 1.099E-06 1.813E-04 1.334E-02
|
|
ETOT 5 -11.945661647118 -4.838E-06 4.552E-05 6.709E-05
|
|
ETOT 6 -11.945661669075 -2.196E-08 7.565E-05 1.946E-07
|
|
ETOT 7 -11.945661669117 -4.190E-11 1.774E-05 2.109E-10
|
|
|
|
At SCF step 7 vres2 = 2.11E-10 < tolvrs= 1.00E-08 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633560E-10
|
|
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886231E-09
|
|
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220361E-10
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 81, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: -4.190E-11, res2: 2.109E-10, residm: 1.774E-05, diffor: null, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.11969954E-03, 5.46220361E-10, 1.60886231E-09, ]
|
|
- [ 5.46220361E-10, -1.11969968E-03, -2.37633560E-10, ]
|
|
- [ 1.60886231E-09, -2.37633560E-10, -1.11969963E-03, ]
|
|
pressure_GPa: 3.2943E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -5.55241283E-09, 5.17370941E-08, 1.98690828E-08, ]
|
|
- [ 5.55241283E-09, -5.17370941E-08, -1.98690828E-08, ]
|
|
force_length_stats: {min: 5.56986234E-08, max: 5.56986234E-08, mean: 5.56986234E-08, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 18.537E-08; max= 17.738E-06
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 1.6874E-07; max dE/dt= 2.5063E-07; dE/dt below (all hartree)
|
|
1 -0.000000227342 -0.000000033092 -0.000000110461
|
|
2 0.000000250629 0.000000062472 0.000000197822
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000555241 0.00000005173709 0.00000001986908
|
|
2 0.00000000555241 -0.00000005173709 -0.00000001986908
|
|
frms,max,avg= 3.2157615E-08 5.1737094E-08 -7.000E-09 -6.088E-09 2.599E-09 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000028551652 0.00000266042812 0.00000102170923
|
|
2 0.00000028551652 -0.00000266042812 -0.00000102170923
|
|
frms,max,avg= 1.6536109E-06 2.6604281E-06 -3.600E-07 -3.130E-07 1.336E-07 e/A
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS81_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.39943 Average Vxc (hartree)= -0.50614
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39271 1.40208
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 10.86906 Average Vxc (eV)= -13.77273
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
|
|
29.91320 37.89256 37.89763 38.15260
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 81, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.14467682998358E+00
|
|
hartree : 1.03359821989624E+00
|
|
xc : -4.39530758336601E+00
|
|
Ewald energy : -1.29121750870816E+01
|
|
psp_core : 9.36307617913891E-01
|
|
local_psp : -4.85465180578579E+00
|
|
non_local_psp : -8.98109860677279E-01
|
|
total_energy : -1.19456616691169E+01
|
|
total_energy_eV : -3.25057985140029E+02
|
|
band_energy : 6.06254650255859E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633560E-10
|
|
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886231E-09
|
|
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220361E-10
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.2943E+01 GPa]
|
|
- sigma(1 1)= -3.29426922E+01 sigma(3 2)= -6.99141954E-06
|
|
- sigma(2 2)= -3.29426964E+01 sigma(3 1)= 4.73343553E-05
|
|
- sigma(3 3)= -3.29426948E+01 sigma(2 1)= 1.60703551E-05
|
|
|
|
================================================================================
|
|
== DATASET 82 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 82, }
|
|
dimensions: {natom: 2, nkpt: 85, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 81.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 81.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file teph_tdep_legacy_4o_DS81_WFK.nc
|
|
|
|
================================================================================
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS82_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
1.15E-14 8.93E-15 1.49E-14 1.23E-14 1.30E-14 1.65E-14 1.37E-14 2.13E-14
|
|
1.89E-14 1.73E-14 4.05E-14 2.38E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
Non-SCF case, kpt 2 ( 0.45833 0.00000 0.00000), residuals and eigenvalues=
|
|
9.65E-09 1.43E-09 7.19E-09 7.19E-09 3.93E-09 3.93E-09 3.29E-09 2.99E-09
|
|
1.71E-09 3.73E-09 1.37E-09 1.37E-09
|
|
-2.0096E-01 -9.1268E-02 2.9321E-01 2.9321E-01 7.0843E-01 7.0843E-01
|
|
7.4185E-01 9.6702E-01 1.1952E+00 1.2972E+00 1.3447E+00 1.3447E+00
|
|
Non-SCF case, kpt 3 ( 0.41667 0.00000 0.00000), residuals and eigenvalues=
|
|
6.41E-09 1.10E-09 9.51E-09 9.51E-09 1.00E-09 1.00E-09 3.79E-09 1.56E-09
|
|
1.56E-09 3.81E-09 4.46E-09 4.46E-09
|
|
-2.3215E-01 -5.1166E-02 2.9666E-01 2.9666E-01 7.0803E-01 7.0803E-01
|
|
7.3925E-01 9.6619E-01 1.1849E+00 1.3079E+00 1.3170E+00 1.3170E+00
|
|
Non-SCF case, kpt 4 ( 0.37500 0.00000 0.00000), residuals and eigenvalues=
|
|
3.43E-09 5.99E-09 1.17E-09 1.17E-09 9.27E-09 9.27E-09 3.72E-09 7.99E-09
|
|
2.21E-09 3.96E-09 3.96E-09 9.27E-10
|
|
-2.6362E-01 -4.9704E-03 3.0236E-01 3.0236E-01 7.0660E-01 7.0660E-01
|
|
7.3482E-01 9.6426E-01 1.1740E+00 1.2844E+00 1.2844E+00 1.3188E+00
|
|
Non-SCF case, kpt 5 ( 0.33333 0.00000 0.00000), residuals and eigenvalues=
|
|
9.82E-10 1.49E-09 2.61E-09 2.61E-09 2.45E-09 2.45E-09 6.12E-10 2.19E-09
|
|
6.47E-09 1.59E-09 1.59E-09 5.80E-09
|
|
-2.9285E-01 4.4556E-02 3.1026E-01 3.1026E-01 7.0313E-01 7.0313E-01
|
|
7.2835E-01 9.6070E-01 1.1651E+00 1.2550E+00 1.2550E+00 1.3264E+00
|
|
Non-SCF case, kpt 6 ( 0.29167 0.00000 0.00000), residuals and eigenvalues=
|
|
5.53E-09 4.18E-09 4.12E-09 4.12E-09 4.04E-09 4.04E-09 1.48E-09 4.70E-09
|
|
1.37E-09 9.24E-09 9.24E-09 2.27E-09
|
|
-3.1913E-01 9.6340E-02 3.2023E-01 3.2023E-01 6.9648E-01 6.9648E-01
|
|
7.1960E-01 9.5540E-01 1.1588E+00 1.2336E+00 1.2336E+00 1.3298E+00
|
|
Non-SCF case, kpt 7 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
1.61E-09 2.02E-09 3.00E-09 1.07E-09 3.40E-09 2.63E-09 2.07E-09 2.67E-09
|
|
1.36E-09 1.97E-09 2.81E-09 1.98E-09
|
|
-3.4215E-01 1.4960E-01 3.3207E-01 3.3207E-01 6.8591E-01 6.8591E-01
|
|
7.0811E-01 9.4864E-01 1.1534E+00 1.2231E+00 1.2231E+00 1.3309E+00
|
|
Non-SCF case, kpt 8 ( 0.20833 0.00000 0.00000), residuals and eigenvalues=
|
|
5.42E-09 1.22E-09 1.49E-09 1.75E-09 2.71E-09 8.83E-09 9.89E-09 1.14E-09
|
|
8.34E-10 2.68E-09 7.11E-09 2.57E-09
|
|
-3.6179E-01 2.0345E-01 3.4542E-01 3.4542E-01 6.7142E-01 6.7142E-01
|
|
6.9347E-01 9.4124E-01 1.1464E+00 1.2247E+00 1.2247E+00 1.3338E+00
|
|
Non-SCF case, kpt 9 ( 0.16667 0.00000 0.00000), residuals and eigenvalues=
|
|
1.58E-09 5.35E-10 1.57E-09 8.20E-09 1.83E-09 3.70E-09 6.55E-09 2.72E-09
|
|
4.36E-10 5.43E-09 7.92E-09 4.74E-09
|
|
-3.7794E-01 2.5665E-01 3.5971E-01 3.5971E-01 6.5401E-01 6.5401E-01
|
|
6.7537E-01 9.3406E-01 1.1361E+00 1.2386E+00 1.2386E+00 1.3423E+00
|
|
Non-SCF case, kpt 10 ( 0.12500 0.00000 0.00000), residuals and eigenvalues=
|
|
5.55E-09 3.60E-09 4.62E-09 5.59E-09 3.52E-09 3.10E-09 3.16E-09 4.36E-09
|
|
2.92E-09 3.57E-09 2.98E-09 1.58E-09
|
|
-3.9054E-01 3.0738E-01 3.7401E-01 3.7401E-01 6.3566E-01 6.3566E-01
|
|
6.5402E-01 9.2786E-01 1.1235E+00 1.2639E+00 1.2639E+00 1.3576E+00
|
|
Non-SCF case, kpt 11 ( 0.08333 0.00000 0.00000), residuals and eigenvalues=
|
|
7.43E-09 9.42E-10 1.40E-09 2.47E-09 7.88E-09 8.99E-10 6.16E-09 5.30E-09
|
|
5.58E-09 5.11E-09 1.44E-07 1.25E-06
|
|
-3.9957E-01 3.5250E-01 3.8681E-01 3.8681E-01 6.1898E-01 6.1898E-01
|
|
6.3109E-01 9.2314E-01 1.1112E+00 1.2995E+00 1.2995E+00 1.3769E+00
|
|
Non-SCF case, kpt 12 ( 0.04167 0.00000 0.00000), residuals and eigenvalues=
|
|
4.11E-10 1.86E-09 5.04E-09 7.43E-09 9.10E-09 6.84E-10 4.54E-09 3.83E-09
|
|
3.87E-09 2.14E-09 3.35E-08 8.48E-07
|
|
-4.0500E-01 3.8623E-01 3.9601E-01 3.9601E-01 6.0702E-01 6.0702E-01
|
|
6.1115E-01 9.2022E-01 1.1024E+00 1.3442E+00 1.3442E+00 1.3946E+00
|
|
Non-SCF case, kpt 13 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.36E-15 7.49E-15 1.62E-14 8.30E-15 1.61E-14 1.28E-14 8.27E-15 1.03E-14
|
|
1.28E-14 9.47E-09 4.22E-06 3.31E-14
|
|
-4.0681E-01 3.9943E-01 3.9943E-01 3.9943E-01 6.0260E-01 6.0260E-01
|
|
6.0260E-01 9.1923E-01 1.0993E+00 1.3925E+00 1.3925E+00 1.4021E+00
|
|
Non-SCF case, kpt 14 ( 0.00000 0.03571 0.03571), residuals and eigenvalues=
|
|
1.24E-10 6.96E-09 3.91E-09 6.64E-10 5.50E-10 2.49E-09 8.94E-09 2.28E-09
|
|
1.12E-09 8.20E-09 2.40E-06 1.04E-07
|
|
-4.0504E-01 3.9166E-01 3.9166E-01 3.9526E-01 6.0120E-01 6.1187E-01
|
|
6.1187E-01 9.2005E-01 1.1024E+00 1.3180E+00 1.3948E+00 1.4063E+00
|
|
Non-SCF case, kpt 15 ( 0.00000 0.07143 0.07143), residuals and eigenvalues=
|
|
1.16E-09 3.57E-09 5.13E-09 3.57E-09 7.79E-09 1.72E-09 7.07E-09 2.08E-09
|
|
6.26E-09 6.50E-09 3.75E-06 2.49E-08
|
|
-3.9972E-01 3.7185E-01 3.7185E-01 3.8311E-01 5.9708E-01 6.3616E-01
|
|
6.3616E-01 9.2075E-01 1.1115E+00 1.2447E+00 1.4015E+00 1.4187E+00
|
|
Non-SCF case, kpt 16 ( 0.00000 0.10714 0.10714), residuals and eigenvalues=
|
|
8.98E-10 6.55E-10 6.89E-10 6.85E-09 8.02E-10 3.80E-09 7.43E-09 9.28E-09
|
|
2.61E-09 6.35E-09 3.15E-06 3.02E-07
|
|
-3.9087E-01 3.4595E-01 3.4595E-01 3.6379E-01 5.9080E-01 6.6944E-01
|
|
6.6944E-01 9.1582E-01 1.1258E+00 1.1855E+00 1.4127E+00 1.4394E+00
|
|
Non-SCF case, kpt 17 ( 0.00000 0.14286 0.14286), residuals and eigenvalues=
|
|
6.20E-09 1.82E-09 2.01E-09 3.23E-10 2.03E-09 4.24E-09 7.64E-09 3.19E-09
|
|
7.61E-09 3.52E-09 3.13E-06 3.13E-07
|
|
-3.7851E-01 3.1807E-01 3.1807E-01 3.3835E-01 5.8310E-01 7.0755E-01
|
|
7.0755E-01 8.9756E-01 1.1440E+00 1.1487E+00 1.4284E+00 1.4681E+00
|
|
Non-SCF case, kpt 18 ( 0.00000 0.17857 0.17857), residuals and eigenvalues=
|
|
3.17E-10 3.92E-09 6.22E-09 1.15E-09 4.49E-09 1.08E-09 2.74E-09 9.90E-09
|
|
5.26E-09 4.74E-09 1.81E-06 1.59E-07
|
|
-3.6268E-01 2.9040E-01 2.9040E-01 3.0776E-01 5.7471E-01 7.4806E-01
|
|
7.4806E-01 8.6323E-01 1.1365E+00 1.1648E+00 1.4486E+00 1.5041E+00
|
|
Non-SCF case, kpt 19 ( 0.00000 0.21429 0.21429), residuals and eigenvalues=
|
|
3.34E-10 4.79E-09 2.76E-09 3.71E-09 8.28E-10 3.21E-09 4.61E-09 7.38E-10
|
|
2.15E-09 1.98E-09 7.00E-07 1.80E-07
|
|
-3.4340E-01 2.6418E-01 2.6418E-01 2.7286E-01 5.6639E-01 7.8959E-01
|
|
7.8959E-01 8.1893E-01 1.1418E+00 1.1866E+00 1.4732E+00 1.5465E+00
|
|
Non-SCF case, kpt 20 ( 0.00000 0.25000 0.25000), residuals and eigenvalues=
|
|
1.09E-09 6.40E-10 6.29E-09 7.26E-09 1.54E-09 8.33E-10 9.99E-09 9.63E-10
|
|
4.69E-09 7.63E-09 2.58E-07 1.99E-07
|
|
-3.2074E-01 2.3439E-01 2.4013E-01 2.4013E-01 5.5883E-01 7.7230E-01
|
|
8.3118E-01 8.3118E-01 1.1561E+00 1.2078E+00 1.5023E+00 1.5929E+00
|
|
Non-SCF case, kpt 21 ( 0.00000 0.28571 0.28571), residuals and eigenvalues=
|
|
5.57E-09 6.83E-10 4.38E-09 4.38E-09 7.07E-09 1.08E-09 5.13E-09 5.13E-09
|
|
9.25E-09 5.32E-09 1.34E-08 1.65E-08
|
|
-2.9478E-01 1.9299E-01 2.1870E-01 2.1870E-01 5.5259E-01 7.2794E-01
|
|
8.7201E-01 8.7201E-01 1.1739E+00 1.2270E+00 1.6375E+00 1.6375E+00
|
|
Non-SCF case, kpt 22 ( 0.00000 0.32143 0.32143), residuals and eigenvalues=
|
|
9.19E-10 4.16E-10 1.90E-09 1.90E-09 1.92E-09 9.54E-10 7.42E-09 7.42E-09
|
|
4.54E-09 1.77E-09 1.66E-09 2.49E-09
|
|
-2.6560E-01 1.4937E-01 2.0020E-01 2.0020E-01 5.4817E-01 6.8804E-01
|
|
9.1119E-01 9.1119E-01 1.1923E+00 1.2430E+00 1.6667E+00 1.6667E+00
|
|
Non-SCF case, kpt 23 ( 0.00000 0.35714 0.35714), residuals and eigenvalues=
|
|
8.19E-09 7.77E-09 1.99E-09 1.99E-09 4.79E-09 6.90E-10 4.12E-09 4.12E-09
|
|
1.58E-09 4.40E-09 4.60E-09 4.48E-09
|
|
-2.3334E-01 1.0419E-01 1.8484E-01 1.8484E-01 5.4597E-01 6.5343E-01
|
|
9.4756E-01 9.4756E-01 1.2098E+00 1.2550E+00 1.6658E+00 1.6658E+00
|
|
Non-SCF case, kpt 24 ( 0.00000 0.39286 0.39286), residuals and eigenvalues=
|
|
1.48E-09 2.14E-09 1.01E-09 1.01E-09 5.71E-10 3.29E-10 1.11E-09 1.11E-09
|
|
5.26E-09 5.35E-09 4.42E-09 4.40E-09
|
|
-1.9815E-01 5.8217E-02 1.7275E-01 1.7275E-01 5.4637E-01 6.2427E-01
|
|
9.7958E-01 9.7958E-01 1.2255E+00 1.2624E+00 1.6444E+00 1.6444E+00
|
|
Non-SCF case, kpt 25 ( 0.00000 0.42857 0.42857), residuals and eigenvalues=
|
|
6.97E-09 1.79E-09 4.23E-09 4.23E-09 2.77E-09 2.61E-09 4.85E-09 4.85E-09
|
|
7.83E-09 9.42E-09 1.44E-09 1.43E-09
|
|
-1.6025E-01 1.2195E-02 1.6406E-01 1.6406E-01 5.4975E-01 6.0036E-01
|
|
1.0052E+00 1.0052E+00 1.2392E+00 1.2652E+00 1.6200E+00 1.6200E+00
|
|
Non-SCF case, kpt 26 ( 0.00000 0.46429 0.46429), residuals and eigenvalues=
|
|
6.26E-10 2.08E-09 5.91E-09 5.91E-09 8.17E-09 4.79E-09 1.69E-09 1.69E-09
|
|
6.65E-10 7.72E-10 6.65E-09 6.65E-09
|
|
-1.1989E-01 -3.3209E-02 1.5881E-01 1.5881E-01 5.5646E-01 5.8137E-01
|
|
1.0220E+00 1.0220E+00 1.2504E+00 1.2639E+00 1.6022E+00 1.6022E+00
|
|
Non-SCF case, kpt 27 ( 0.00000 0.50000 0.50000), residuals and eigenvalues=
|
|
1.36E-14 1.01E-14 1.01E-14 1.29E-14 1.18E-14 1.78E-14 1.00E-14 1.59E-14
|
|
1.78E-14 1.72E-14 1.98E-13 8.46E-14
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
Non-SCF case, kpt 28 ( 0.03571 0.50000 0.53571), residuals and eigenvalues=
|
|
5.92E-09 5.92E-09 1.89E-09 1.89E-09 6.98E-09 6.98E-09 1.50E-09 1.50E-09
|
|
4.25E-09 4.25E-09 2.86E-09 2.86E-09
|
|
-7.6183E-02 -7.6183E-02 1.5293E-01 1.5293E-01 5.7428E-01 5.7428E-01
|
|
1.0245E+00 1.0245E+00 1.2543E+00 1.2543E+00 1.5880E+00 1.5880E+00
|
|
Non-SCF case, kpt 29 ( 0.07143 0.50000 0.57143), residuals and eigenvalues=
|
|
4.93E-10 4.93E-10 6.08E-10 6.08E-10 3.85E-10 3.85E-10 2.45E-09 2.45E-09
|
|
8.29E-09 8.29E-09 2.35E-09 2.35E-09
|
|
-7.2591E-02 -7.2591E-02 1.4159E-01 1.4159E-01 5.9543E-01 5.9543E-01
|
|
1.0139E+00 1.0139E+00 1.2423E+00 1.2423E+00 1.5707E+00 1.5707E+00
|
|
Non-SCF case, kpt 30 ( 0.10714 0.50000 0.60714), residuals and eigenvalues=
|
|
1.96E-09 1.96E-09 2.87E-09 2.87E-09 1.72E-09 1.72E-09 3.34E-09 3.34E-09
|
|
4.43E-09 4.43E-09 5.29E-09 5.29E-09
|
|
-6.6929E-02 -6.6929E-02 1.2563E-01 1.2563E-01 6.2770E-01 6.2770E-01
|
|
9.9476E-01 9.9476E-01 1.2262E+00 1.2262E+00 1.5529E+00 1.5529E+00
|
|
Non-SCF case, kpt 31 ( 0.14286 0.50000 0.64286), residuals and eigenvalues=
|
|
6.42E-09 6.42E-09 9.85E-10 9.85E-10 6.00E-09 6.00E-09 3.89E-09 3.89E-09
|
|
5.42E-09 5.42E-09 1.10E-08 1.10E-08
|
|
-5.9794E-02 -5.9794E-02 1.0806E-01 1.0806E-01 6.6796E-01 6.6796E-01
|
|
9.6622E-01 9.6622E-01 1.2103E+00 1.2103E+00 1.5388E+00 1.5388E+00
|
|
Non-SCF case, kpt 32 ( 0.17857 0.50000 0.67857), residuals and eigenvalues=
|
|
8.50E-10 8.50E-10 1.72E-09 1.72E-09 1.53E-09 1.53E-09 1.25E-09 1.25E-09
|
|
5.04E-09 5.04E-09 1.34E-09 1.34E-09
|
|
-5.2283E-02 -5.2283E-02 9.1881E-02 9.1881E-02 7.1289E-01 7.1289E-01
|
|
9.2941E-01 9.2941E-01 1.1981E+00 1.1981E+00 1.5292E+00 1.5292E+00
|
|
Non-SCF case, kpt 33 ( 0.21429 0.50000 0.71429), residuals and eigenvalues=
|
|
2.37E-09 2.37E-09 7.72E-10 7.72E-10 5.97E-09 5.97E-09 7.22E-09 7.22E-09
|
|
6.90E-09 6.90E-09 4.45E-09 4.45E-09
|
|
-4.6203E-02 -4.6203E-02 8.0150E-02 8.0150E-02 7.5739E-01 7.5739E-01
|
|
8.8927E-01 8.8927E-01 1.1908E+00 1.1908E+00 1.5237E+00 1.5237E+00
|
|
Non-SCF case, kpt 34 ( 0.25000 0.50000 0.75000), residuals and eigenvalues=
|
|
3.58E-09 3.58E-09 1.57E-09 1.57E-09 4.37E-09 4.37E-09 3.37E-09 3.37E-09
|
|
1.08E-09 1.08E-09 4.90E-09 4.90E-09
|
|
-4.3794E-02 -4.3794E-02 7.5777E-02 7.5777E-02 7.8270E-01 7.8270E-01
|
|
8.6526E-01 8.6526E-01 1.1883E+00 1.1883E+00 1.5220E+00 1.5220E+00
|
|
Non-SCF case, kpt 35 ( 0.27500 0.47500 0.75000), residuals and eigenvalues=
|
|
4.50E-09 1.84E-09 2.26E-09 9.17E-10 8.70E-10 3.47E-10 2.00E-09 3.62E-09
|
|
1.23E-09 2.79E-09 5.40E-09 7.36E-09
|
|
-5.7103E-02 -3.5037E-02 6.2273E-02 9.7759E-02 7.4556E-01 7.9210E-01
|
|
8.7511E-01 8.8434E-01 1.1639E+00 1.2121E+00 1.4923E+00 1.5501E+00
|
|
Non-SCF case, kpt 36 ( 0.30000 0.45000 0.75000), residuals and eigenvalues=
|
|
2.92E-09 6.50E-10 9.10E-10 4.20E-09 3.83E-09 2.10E-09 2.58E-10 1.11E-09
|
|
1.67E-09 4.24E-09 2.74E-09 4.42E-09
|
|
-6.7472E-02 -3.4331E-02 5.1496E-02 1.2873E-01 6.9339E-01 7.9534E-01
|
|
8.9238E-01 9.2016E-01 1.1386E+00 1.2360E+00 1.4550E+00 1.5821E+00
|
|
Non-SCF case, kpt 37 ( 0.32500 0.42500 0.75000), residuals and eigenvalues=
|
|
1.58E-09 2.62E-10 4.80E-09 3.54E-09 4.12E-10 7.23E-10 9.53E-09 7.89E-09
|
|
1.52E-09 3.37E-09 5.97E-09 1.72E-08
|
|
-7.4891E-02 -3.6329E-02 4.3651E-02 1.6008E-01 6.4646E-01 7.9541E-01
|
|
9.1216E-01 9.5375E-01 1.1149E+00 1.2599E+00 1.4138E+00 1.6150E+00
|
|
Non-SCF case, kpt 38 ( 0.35000 0.40000 0.75000), residuals and eigenvalues=
|
|
8.40E-10 6.94E-09 1.80E-09 6.65E-09 1.83E-09 8.02E-09 4.80E-09 3.33E-09
|
|
5.13E-09 5.82E-09 6.01E-09 9.92E-08
|
|
-7.9346E-02 -3.8256E-02 3.8892E-02 1.8390E-01 6.1334E-01 7.9471E-01
|
|
9.2852E-01 9.7775E-01 1.0968E+00 1.2840E+00 1.3751E+00 1.6429E+00
|
|
Non-SCF case, kpt 39 ( 0.37500 0.37500 0.75000), residuals and eigenvalues=
|
|
6.65E-10 2.37E-09 2.22E-09 9.62E-09 1.97E-09 3.93E-09 2.58E-09 2.23E-09
|
|
2.45E-09 6.49E-09 3.14E-09 6.12E-09
|
|
-8.0832E-02 -3.8998E-02 3.7294E-02 1.9294E-01 6.0120E-01 7.9437E-01
|
|
9.3512E-01 9.8653E-01 1.0897E+00 1.2989E+00 1.3543E+00 1.6548E+00
|
|
Non-SCF case, kpt 40 ( 0.38889 0.38889 0.72222), residuals and eigenvalues=
|
|
1.70E-09 9.37E-09 9.72E-10 4.46E-10 5.35E-09 1.96E-09 4.86E-09 5.92E-09
|
|
6.51E-09 1.08E-09 3.97E-09 2.85E-08
|
|
-9.6816E-02 -3.4195E-02 4.3832E-02 2.0188E-01 6.0991E-01 8.3302E-01
|
|
9.1374E-01 9.7104E-01 1.0716E+00 1.3036E+00 1.3303E+00 1.6411E+00
|
|
Non-SCF case, kpt 41 ( 0.40278 0.40278 0.69444), residuals and eigenvalues=
|
|
5.90E-09 3.84E-10 3.29E-09 7.38E-10 1.55E-09 2.93E-09 1.38E-09 4.59E-10
|
|
7.89E-09 2.50E-09 1.75E-09 1.86E-08
|
|
-1.1584E-01 -4.4611E-02 7.4582E-02 2.1312E-01 6.2112E-01 8.7225E-01
|
|
8.8543E-01 9.4100E-01 1.0683E+00 1.3056E+00 1.3168E+00 1.6030E+00
|
|
Non-SCF case, kpt 42 ( 0.41667 0.41667 0.66667), residuals and eigenvalues=
|
|
4.95E-10 8.31E-09 3.06E-09 7.65E-09 1.33E-09 1.51E-09 5.23E-10 2.42E-10
|
|
1.55E-09 3.92E-09 6.91E-09 4.12E-09
|
|
-1.3328E-01 -5.9974E-02 1.1426E-01 2.2623E-01 6.3467E-01 8.5246E-01
|
|
9.0290E-01 9.0979E-01 1.0755E+00 1.3055E+00 1.3126E+00 1.5493E+00
|
|
Non-SCF case, kpt 43 ( 0.43056 0.43056 0.63889), residuals and eigenvalues=
|
|
9.42E-09 2.88E-09 9.47E-10 5.47E-09 6.20E-09 9.54E-09 3.22E-09 9.12E-09
|
|
3.24E-09 8.62E-09 9.80E-09 1.51E-08
|
|
-1.4837E-01 -7.4918E-02 1.5594E-01 2.4058E-01 6.5012E-01 8.1760E-01
|
|
8.6418E-01 9.3967E-01 1.0911E+00 1.3037E+00 1.3157E+00 1.4923E+00
|
|
Non-SCF case, kpt 44 ( 0.44444 0.44444 0.61111), residuals and eigenvalues=
|
|
4.07E-09 9.80E-09 4.87E-10 2.75E-09 2.75E-09 3.46E-09 7.93E-10 2.03E-09
|
|
2.61E-09 3.88E-09 1.62E-09 9.03E-09
|
|
-1.6085E-01 -8.7878E-02 1.9660E-01 2.5535E-01 6.6670E-01 7.8372E-01
|
|
8.2633E-01 9.5967E-01 1.1153E+00 1.3011E+00 1.3238E+00 1.4404E+00
|
|
Non-SCF case, kpt 45 ( 0.45833 0.45833 0.58333), residuals and eigenvalues=
|
|
1.38E-09 1.89E-09 5.77E-10 8.41E-10 9.10E-10 6.92E-09 4.39E-09 7.94E-09
|
|
1.99E-09 2.25E-09 2.41E-09 1.82E-09
|
|
-1.7063E-01 -9.8273E-02 2.3369E-01 2.6938E-01 6.8308E-01 7.5351E-01
|
|
7.9233E-01 9.6879E-01 1.1449E+00 1.2983E+00 1.3344E+00 1.3990E+00
|
|
Non-SCF case, kpt 46 ( 0.47222 0.47222 0.55556), residuals and eigenvalues=
|
|
5.32E-09 2.83E-09 4.86E-09 2.44E-09 1.73E-09 5.95E-09 6.29E-10 2.33E-09
|
|
2.05E-09 2.75E-09 2.89E-09 3.48E-09
|
|
-1.7764E-01 -1.0583E-01 2.6425E-01 2.8120E-01 6.9712E-01 7.2948E-01
|
|
7.6506E-01 9.7021E-01 1.1732E+00 1.2957E+00 1.3451E+00 1.3717E+00
|
|
Non-SCF case, kpt 47 ( 0.48611 0.48611 0.52778), residuals and eigenvalues=
|
|
1.56E-09 3.38E-09 7.43E-09 2.36E-09 2.17E-09 2.15E-09 3.08E-10 1.30E-09
|
|
2.18E-09 1.21E-09 6.18E-09 1.56E-09
|
|
-1.8185E-01 -1.1042E-01 2.8477E-01 2.8921E-01 7.0599E-01 7.1390E-01
|
|
7.4800E-01 9.6837E-01 1.1928E+00 1.2935E+00 1.3531E+00 1.3590E+00
|
|
Non-SCF case, kpt 48 ( 0.50000 0.50000 0.50000), residuals and eigenvalues=
|
|
1.13E-14 1.24E-14 1.17E-14 1.21E-14 1.16E-14 1.08E-14 1.87E-14 2.56E-14
|
|
2.06E-14 1.76E-14 2.33E-14 1.87E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
Non-SCF case, kpt 49 ( 0.47500 0.50000 0.52500), residuals and eigenvalues=
|
|
1.38E-09 3.84E-09 2.00E-09 2.15E-09 2.18E-09 3.76E-09 5.68E-10 1.62E-09
|
|
3.12E-09 1.46E-09 8.53E-09 1.22E-09
|
|
-1.8174E-01 -1.1029E-01 2.8425E-01 2.8893E-01 7.0628E-01 7.1372E-01
|
|
7.4854E-01 9.6846E-01 1.1923E+00 1.2935E+00 1.3533E+00 1.3589E+00
|
|
Non-SCF case, kpt 50 ( 0.45000 0.50000 0.55000), residuals and eigenvalues=
|
|
5.80E-09 3.30E-09 1.18E-09 2.70E-09 6.27E-10 2.07E-09 2.92E-09 2.07E-09
|
|
2.86E-09 4.24E-09 9.62E-09 6.42E-09
|
|
-1.7719E-01 -1.0535E-01 2.6287E-01 2.7958E-01 7.0106E-01 7.2361E-01
|
|
7.6955E-01 9.7039E-01 1.1707E+00 1.2954E+00 1.3491E+00 1.3692E+00
|
|
Non-SCF case, kpt 51 ( 0.42500 0.50000 0.57500), residuals and eigenvalues=
|
|
1.34E-09 2.29E-09 5.68E-09 3.36E-10 8.59E-10 7.09E-09 1.02E-09 6.61E-09
|
|
3.39E-09 2.78E-09 9.56E-09 2.42E-09
|
|
-1.6962E-01 -9.7192E-02 2.3244E-01 2.6421E-01 6.9608E-01 7.3273E-01
|
|
8.0582E-01 9.6938E-01 1.1382E+00 1.2955E+00 1.3496E+00 1.3911E+00
|
|
Non-SCF case, kpt 52 ( 0.40000 0.50000 0.60000), residuals and eigenvalues=
|
|
5.14E-09 9.48E-10 8.13E-10 8.02E-10 5.91E-09 5.79E-10 4.21E-09 3.30E-09
|
|
3.27E-09 8.26E-09 8.89E-09 9.49E-09
|
|
-1.5907E-01 -8.5994E-02 1.9726E-01 2.4338E-01 6.9426E-01 7.4214E-01
|
|
8.5001E-01 9.6294E-01 1.1008E+00 1.2922E+00 1.3568E+00 1.4257E+00
|
|
Non-SCF case, kpt 53 ( 0.37500 0.50000 0.62500), residuals and eigenvalues=
|
|
4.44E-10 2.99E-09 8.54E-09 1.79E-09 4.32E-09 1.47E-09 1.48E-09 5.06E-09
|
|
2.02E-09 9.55E-09 1.31E-09 2.58E-09
|
|
-1.4560E-01 -7.2066E-02 1.6049E-01 2.1807E-01 6.9742E-01 7.5280E-01
|
|
8.9287E-01 9.5085E-01 1.0673E+00 1.2852E+00 1.3705E+00 1.4696E+00
|
|
Non-SCF case, kpt 54 ( 0.35000 0.50000 0.65000), residuals and eigenvalues=
|
|
1.84E-09 6.16E-09 3.76E-10 5.61E-09 4.38E-09 3.75E-09 3.58E-09 2.33E-09
|
|
2.49E-09 9.64E-10 2.50E-09 3.79E-09
|
|
-1.2930E-01 -5.6048E-02 1.2456E-01 1.8960E-01 7.0622E-01 7.6479E-01
|
|
9.1804E-01 9.3449E-01 1.0535E+00 1.2748E+00 1.3904E+00 1.5156E+00
|
|
Non-SCF case, kpt 55 ( 0.32500 0.50000 0.67500), residuals and eigenvalues=
|
|
4.55E-09 1.66E-09 1.33E-09 2.53E-09 1.28E-09 8.49E-09 7.91E-09 6.87E-09
|
|
2.97E-09 1.90E-09 7.28E-09 1.54E-09
|
|
-1.1035E-01 -3.9479E-02 9.2018E-02 1.5945E-01 7.2048E-01 7.7753E-01
|
|
9.1049E-01 9.1564E-01 1.0739E+00 1.2606E+00 1.4163E+00 1.5524E+00
|
|
Non-SCF case, kpt 56 ( 0.30000 0.50000 0.70000), residuals and eigenvalues=
|
|
8.45E-09 5.15E-09 5.69E-10 6.53E-09 3.55E-09 1.63E-09 4.45E-09 6.14E-09
|
|
2.60E-09 1.75E-09 3.48E-09 4.04E-09
|
|
-8.9081E-02 -2.6732E-02 6.7775E-02 1.2913E-01 7.3942E-01 7.8913E-01
|
|
8.8647E-01 8.9610E-01 1.1124E+00 1.2420E+00 1.4480E+00 1.5665E+00
|
|
Non-SCF case, kpt 57 ( 0.27500 0.50000 0.72500), residuals and eigenvalues=
|
|
6.81E-09 5.96E-09 2.24E-09 4.21E-10 9.23E-10 3.85E-09 2.59E-09 4.57E-09
|
|
1.73E-09 1.58E-09 5.38E-09 9.46E-09
|
|
-6.6244E-02 -2.7397E-02 6.1613E-02 1.0034E-01 7.6145E-01 7.9373E-01
|
|
8.6684E-01 8.7801E-01 1.1526E+00 1.2181E+00 1.4844E+00 1.5532E+00
|
|
Non-SCF case, kpt 58 ( 0.25000 0.50000 0.75000), residuals and eigenvalues=
|
|
3.58E-09 3.58E-09 1.57E-09 1.57E-09 4.37E-09 4.37E-09 3.37E-09 3.37E-09
|
|
1.08E-09 1.08E-09 4.90E-09 4.90E-09
|
|
-4.3794E-02 -4.3794E-02 7.5777E-02 7.5777E-02 7.8270E-01 7.8270E-01
|
|
8.6526E-01 8.6526E-01 1.1883E+00 1.1883E+00 1.5220E+00 1.5220E+00
|
|
Non-SCF case, kpt 59 ( 0.28571 0.50000 0.78571), residuals and eigenvalues=
|
|
2.37E-09 2.37E-09 7.72E-10 7.72E-10 5.97E-09 5.97E-09 7.22E-09 7.22E-09
|
|
6.90E-09 6.90E-09 4.45E-09 4.45E-09
|
|
-4.6203E-02 -4.6203E-02 8.0150E-02 8.0150E-02 7.5739E-01 7.5739E-01
|
|
8.8927E-01 8.8927E-01 1.1908E+00 1.1908E+00 1.5237E+00 1.5237E+00
|
|
Non-SCF case, kpt 60 ( 0.32143 0.50000 0.82143), residuals and eigenvalues=
|
|
8.50E-10 8.50E-10 1.72E-09 1.72E-09 1.53E-09 1.53E-09 1.25E-09 1.25E-09
|
|
5.04E-09 5.04E-09 1.34E-09 1.34E-09
|
|
-5.2283E-02 -5.2283E-02 9.1881E-02 9.1881E-02 7.1289E-01 7.1289E-01
|
|
9.2941E-01 9.2941E-01 1.1981E+00 1.1981E+00 1.5292E+00 1.5292E+00
|
|
Non-SCF case, kpt 61 ( 0.35714 0.50000 0.85714), residuals and eigenvalues=
|
|
6.42E-09 6.42E-09 9.85E-10 9.85E-10 6.00E-09 6.00E-09 3.89E-09 3.89E-09
|
|
5.42E-09 5.42E-09 1.10E-08 1.10E-08
|
|
-5.9794E-02 -5.9794E-02 1.0806E-01 1.0806E-01 6.6796E-01 6.6796E-01
|
|
9.6622E-01 9.6622E-01 1.2103E+00 1.2103E+00 1.5388E+00 1.5388E+00
|
|
Non-SCF case, kpt 62 ( 0.39286 0.50000 0.89286), residuals and eigenvalues=
|
|
1.96E-09 1.96E-09 2.87E-09 2.87E-09 1.72E-09 1.72E-09 3.34E-09 3.34E-09
|
|
4.43E-09 4.43E-09 5.29E-09 5.29E-09
|
|
-6.6929E-02 -6.6929E-02 1.2563E-01 1.2563E-01 6.2770E-01 6.2770E-01
|
|
9.9476E-01 9.9476E-01 1.2262E+00 1.2262E+00 1.5529E+00 1.5529E+00
|
|
Non-SCF case, kpt 63 ( 0.42857 0.50000 0.92857), residuals and eigenvalues=
|
|
4.93E-10 4.93E-10 6.08E-10 6.08E-10 3.85E-10 3.85E-10 2.45E-09 2.45E-09
|
|
8.29E-09 8.29E-09 2.35E-09 2.35E-09
|
|
-7.2591E-02 -7.2591E-02 1.4159E-01 1.4159E-01 5.9543E-01 5.9543E-01
|
|
1.0139E+00 1.0139E+00 1.2423E+00 1.2423E+00 1.5707E+00 1.5707E+00
|
|
Non-SCF case, kpt 64 ( 0.46429 0.50000 0.96429), residuals and eigenvalues=
|
|
5.92E-09 5.92E-09 1.89E-09 1.89E-09 6.98E-09 6.98E-09 1.50E-09 1.50E-09
|
|
4.25E-09 4.25E-09 2.86E-09 2.86E-09
|
|
-7.6183E-02 -7.6183E-02 1.5293E-01 1.5293E-01 5.7428E-01 5.7428E-01
|
|
1.0245E+00 1.0245E+00 1.2543E+00 1.2543E+00 1.5880E+00 1.5880E+00
|
|
Non-SCF case, kpt 65 ( 0.50000 0.50000 1.00000), residuals and eigenvalues=
|
|
1.05E-14 1.18E-14 1.51E-14 1.20E-14 1.04E-14 1.79E-14 1.79E-14 1.45E-14
|
|
1.71E-14 1.84E-14 2.41E-13 1.48E-13
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
Non-SCF case, kpt 66 ( 0.47500 0.47500 0.95000), residuals and eigenvalues=
|
|
1.67E-09 8.09E-09 3.14E-09 7.91E-09 3.39E-09 1.77E-09 5.50E-09 9.45E-09
|
|
4.98E-09 3.01E-09 4.30E-09 9.33E-09
|
|
-7.6557E-02 -7.5866E-02 1.4764E-01 1.5854E-01 5.6826E-01 5.7985E-01
|
|
1.0235E+00 1.0258E+00 1.2480E+00 1.2610E+00 1.5734E+00 1.6036E+00
|
|
Non-SCF case, kpt 67 ( 0.45000 0.45000 0.90000), residuals and eigenvalues=
|
|
2.95E-09 7.32E-09 5.35E-09 3.95E-09 1.32E-09 1.85E-09 6.01E-09 4.16E-09
|
|
3.62E-09 4.73E-09 5.90E-09 2.78E-08
|
|
-7.4301E-02 -7.1239E-02 1.2294E-01 1.6298E-01 5.7244E-01 6.1544E-01
|
|
1.0108E+00 1.0199E+00 1.2195E+00 1.2672E+00 1.5238E+00 1.6223E+00
|
|
Non-SCF case, kpt 68 ( 0.42500 0.42500 0.85000), residuals and eigenvalues=
|
|
1.27E-09 3.16E-09 8.46E-09 1.33E-09 4.97E-09 1.96E-09 5.61E-10 3.23E-09
|
|
4.86E-09 4.46E-09 2.68E-09 1.45E-07
|
|
-7.1796E-02 -6.3539E-02 9.0604E-02 1.7027E-01 5.7937E-01 6.6681E-01
|
|
9.9079E-01 1.0108E+00 1.1801E+00 1.2764E+00 1.4664E+00 1.6419E+00
|
|
Non-SCF case, kpt 69 ( 0.40000 0.40000 0.80000), residuals and eigenvalues=
|
|
4.81E-09 9.16E-10 1.87E-09 3.96E-09 4.96E-09 3.47E-10 1.26E-09 9.12E-09
|
|
6.04E-09 8.24E-09 5.50E-09 5.95E-08
|
|
-7.2000E-02 -5.2784E-02 5.8953E-02 1.8032E-01 5.8899E-01 7.2795E-01
|
|
9.6500E-01 9.9942E-01 1.1356E+00 1.2875E+00 1.4089E+00 1.6539E+00
|
|
Non-SCF case, kpt 70 ( 0.37500 0.37500 0.75000), residuals and eigenvalues=
|
|
6.65E-10 2.37E-09 2.22E-09 9.62E-09 1.97E-09 3.93E-09 2.58E-09 2.23E-09
|
|
2.45E-09 6.49E-09 3.14E-09 6.12E-09
|
|
-8.0832E-02 -3.8998E-02 3.7294E-02 1.9294E-01 6.0120E-01 7.9437E-01
|
|
9.3512E-01 9.8653E-01 1.0897E+00 1.2989E+00 1.3543E+00 1.6548E+00
|
|
Non-SCF case, kpt 71 ( 0.35000 0.35000 0.70000), residuals and eigenvalues=
|
|
2.14E-09 2.18E-09 7.13E-10 5.23E-10 4.30E-09 1.62E-09 4.17E-09 3.00E-09
|
|
2.26E-09 2.13E-09 1.32E-09 4.75E-09
|
|
-1.0291E-01 -2.2214E-02 3.2169E-02 2.0791E-01 6.1581E-01 8.6179E-01
|
|
9.0267E-01 9.7285E-01 1.0455E+00 1.3040E+00 1.3092E+00 1.6470E+00
|
|
Non-SCF case, kpt 72 ( 0.32500 0.32500 0.65000), residuals and eigenvalues=
|
|
5.33E-09 4.40E-09 3.19E-09 1.19E-09 1.92E-09 5.83E-09 4.96E-09 5.60E-09
|
|
5.15E-09 6.37E-10 2.18E-09 7.00E-09
|
|
-1.3445E-01 -2.4700E-03 4.0892E-02 2.2490E-01 6.3254E-01 8.6893E-01
|
|
9.2093E-01 9.5902E-01 1.0103E+00 1.2588E+00 1.3170E+00 1.6355E+00
|
|
Non-SCF case, kpt 73 ( 0.30000 0.30000 0.60000), residuals and eigenvalues=
|
|
1.87E-09 3.44E-09 5.99E-09 8.19E-09 2.04E-09 3.78E-09 2.25E-09 2.07E-09
|
|
4.14E-09 7.05E-09 5.25E-09 2.68E-07
|
|
-1.6940E-01 2.0171E-02 5.8011E-02 2.4350E-01 6.5090E-01 8.3498E-01
|
|
9.3055E-01 9.4555E-01 1.0226E+00 1.2194E+00 1.3208E+00 1.6253E+00
|
|
Non-SCF case, kpt 74 ( 0.27500 0.27500 0.55000), residuals and eigenvalues=
|
|
9.96E-10 2.42E-09 4.22E-09 8.22E-10 7.19E-09 5.10E-09 5.64E-09 1.67E-09
|
|
8.22E-09 8.30E-09 4.49E-09 5.50E-07
|
|
-2.0437E-01 4.5648E-02 8.0479E-02 2.6324E-01 6.7011E-01 8.0175E-01
|
|
8.9796E-01 9.3309E-01 1.0717E+00 1.1866E+00 1.3196E+00 1.6202E+00
|
|
Non-SCF case, kpt 75 ( 0.25000 0.25000 0.50000), residuals and eigenvalues=
|
|
5.35E-10 1.18E-09 2.19E-09 2.45E-09 9.22E-09 9.40E-09 3.11E-09 1.67E-09
|
|
8.33E-09 8.17E-09 3.46E-09 5.22E-06
|
|
-2.3780E-01 7.3854E-02 1.0683E-01 2.8354E-01 6.8893E-01 7.6988E-01
|
|
8.6080E-01 9.2245E-01 1.1158E+00 1.1609E+00 1.3129E+00 1.6208E+00
|
|
Non-SCF case, kpt 76 ( 0.22500 0.22500 0.45000), residuals and eigenvalues=
|
|
5.11E-10 3.80E-09 9.78E-10 4.01E-09 7.53E-09 3.16E-10 3.15E-09 7.43E-10
|
|
5.00E-09 7.90E-10 2.88E-09 1.76E-04
|
|
-2.6890E-01 1.0468E-01 1.3628E-01 3.0376E-01 7.0547E-01 7.3996E-01
|
|
8.2456E-01 9.1478E-01 1.1430E+00 1.1468E+00 1.3009E+00 1.6222E+00
|
|
Non-SCF case, kpt 77 ( 0.20000 0.20000 0.40000), residuals and eigenvalues=
|
|
2.31E-09 2.32E-09 7.37E-09 3.93E-09 3.50E-09 4.87E-09 1.38E-09 3.54E-09
|
|
1.34E-09 2.23E-09 2.76E-09 1.59E-04
|
|
-2.9724E-01 1.3796E-01 1.6823E-01 3.2318E-01 7.1236E-01 7.1715E-01
|
|
7.9010E-01 9.1128E-01 1.1336E+00 1.1633E+00 1.2853E+00 1.6122E+00
|
|
Non-SCF case, kpt 78 ( 0.17500 0.17500 0.35000), residuals and eigenvalues=
|
|
1.29E-09 2.06E-09 6.79E-09 3.29E-09 2.57E-09 4.63E-10 6.25E-09 2.35E-09
|
|
9.10E-09 7.28E-09 1.61E-09 9.96E-05
|
|
-3.2256E-01 1.7345E-01 2.0216E-01 3.4114E-01 6.8741E-01 7.2144E-01
|
|
7.5763E-01 9.1257E-01 1.1333E+00 1.1675E+00 1.2691E+00 1.5839E+00
|
|
Non-SCF case, kpt 79 ( 0.15000 0.15000 0.30000), residuals and eigenvalues=
|
|
9.51E-09 1.00E-09 1.83E-09 2.37E-09 3.70E-09 5.64E-09 1.74E-09 1.64E-09
|
|
5.49E-09 1.32E-09 5.18E-09 1.77E-05
|
|
-3.4471E-01 2.1081E-01 2.3745E-01 3.5706E-01 6.6540E-01 7.1693E-01
|
|
7.2706E-01 9.1737E-01 1.1425E+00 1.1626E+00 1.2567E+00 1.5444E+00
|
|
Non-SCF case, kpt 80 ( 0.12500 0.12500 0.25000), residuals and eigenvalues=
|
|
6.61E-09 4.82E-10 1.21E-09 1.45E-09 4.85E-09 2.89E-09 7.00E-10 6.48E-10
|
|
2.70E-09 3.58E-09 6.00E-09 3.16E-05
|
|
-3.6358E-01 2.4955E-01 2.7333E-01 3.7052E-01 6.4649E-01 6.9826E-01
|
|
7.0395E-01 9.2258E-01 1.1519E+00 1.1616E+00 1.2532E+00 1.5041E+00
|
|
Non-SCF case, kpt 81 ( 0.10000 0.10000 0.20000), residuals and eigenvalues=
|
|
2.11E-09 4.78E-09 5.96E-09 6.31E-09 1.22E-09 2.12E-09 3.12E-09 6.69E-09
|
|
1.47E-09 8.87E-09 4.00E-09 9.12E-05
|
|
-3.7909E-01 2.8886E-01 3.0874E-01 3.8132E-01 6.3083E-01 6.7121E-01
|
|
6.8398E-01 9.2530E-01 1.1380E+00 1.1906E+00 1.2621E+00 1.4683E+00
|
|
Non-SCF case, kpt 82 ( 0.07500 0.07500 0.15000), residuals and eigenvalues=
|
|
4.73E-09 1.64E-09 1.82E-09 1.57E-09 4.00E-09 1.50E-09 9.50E-09 4.12E-09
|
|
3.12E-09 2.55E-09 1.59E-08 2.42E-04
|
|
-3.9119E-01 3.2732E-01 3.4213E-01 3.8946E-01 6.1855E-01 6.4623E-01
|
|
6.5924E-01 9.2480E-01 1.1235E+00 1.2291E+00 1.2844E+00 1.4395E+00
|
|
Non-SCF case, kpt 83 ( 0.05000 0.05000 0.10000), residuals and eigenvalues=
|
|
7.55E-09 7.58E-09 4.47E-09 4.28E-09 4.54E-09 4.91E-09 2.57E-09 6.66E-09
|
|
2.72E-09 2.51E-09 5.48E-08 4.09E-04
|
|
-3.9986E-01 3.6233E-01 3.7104E-01 3.9506E-01 6.0971E-01 6.2449E-01
|
|
6.3315E-01 9.2244E-01 1.1109E+00 1.2768E+00 1.3174E+00 1.4190E+00
|
|
Non-SCF case, kpt 84 ( 0.02500 0.02500 0.05000), residuals and eigenvalues=
|
|
3.83E-10 1.46E-09 6.19E-09 8.37E-09 4.81E-09 2.77E-09 2.95E-10 9.33E-09
|
|
1.26E-09 9.47E-09 4.56E-08 1.28E-04
|
|
-4.0507E-01 3.8895E-01 3.9170E-01 3.9835E-01 6.0439E-01 6.0865E-01
|
|
6.1150E-01 9.2014E-01 1.1023E+00 1.3329E+00 1.3568E+00 1.4066E+00
|
|
Non-SCF case, kpt 85 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.36E-15 7.49E-15 1.62E-14 8.30E-15 1.61E-14 1.28E-14 8.27E-15 1.03E-14
|
|
1.28E-14 9.47E-09 4.22E-06 3.31E-14
|
|
-4.0681E-01 3.9943E-01 3.9943E-01 3.9943E-01 6.0260E-01 6.0260E-01
|
|
6.0260E-01 9.1923E-01 1.0993E+00 1.3925E+00 1.3925E+00 1.4021E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 82, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.991E-09, diffor: 0.000E+00, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 33.223E-10; max= 99.913E-10
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS82_EIG
|
|
Eigenvalues (hartree) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.4583 0.0000 0.0000 (reduced coord)
|
|
-0.20096 -0.09127 0.29321 0.29321 0.70843 0.70843 0.74185 0.96702
|
|
1.19516 1.29724 1.34469 1.34469
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.4167 0.0000 0.0000 (reduced coord)
|
|
-0.23215 -0.05117 0.29666 0.29666 0.70803 0.70803 0.73925 0.96619
|
|
1.18491 1.30786 1.31699 1.31699
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.3750 0.0000 0.0000 (reduced coord)
|
|
-0.26362 -0.00497 0.30236 0.30236 0.70660 0.70660 0.73482 0.96426
|
|
1.17398 1.28440 1.28440 1.31881
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.3333 0.0000 0.0000 (reduced coord)
|
|
-0.29285 0.04456 0.31026 0.31026 0.70313 0.70313 0.72835 0.96070
|
|
1.16513 1.25499 1.25499 1.32638
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.2917 0.0000 0.0000 (reduced coord)
|
|
-0.31913 0.09634 0.32023 0.32023 0.69648 0.69648 0.71960 0.95540
|
|
1.15876 1.23360 1.23360 1.32981
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.34215 0.14960 0.33207 0.33207 0.68591 0.68591 0.70811 0.94864
|
|
1.15338 1.22307 1.22307 1.33090
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.2083 0.0000 0.0000 (reduced coord)
|
|
-0.36179 0.20345 0.34542 0.34542 0.67142 0.67142 0.69347 0.94124
|
|
1.14641 1.22472 1.22472 1.33380
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.1667 0.0000 0.0000 (reduced coord)
|
|
-0.37794 0.25665 0.35971 0.35971 0.65401 0.65401 0.67537 0.93406
|
|
1.13615 1.23859 1.23859 1.34235
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.1250 0.0000 0.0000 (reduced coord)
|
|
-0.39054 0.30738 0.37401 0.37401 0.63566 0.63566 0.65402 0.92786
|
|
1.12345 1.26392 1.26392 1.35757
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.0833 0.0000 0.0000 (reduced coord)
|
|
-0.39957 0.35250 0.38681 0.38681 0.61898 0.61898 0.63109 0.92314
|
|
1.11119 1.29954 1.29954 1.37695
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.0417 0.0000 0.0000 (reduced coord)
|
|
-0.40500 0.38623 0.39601 0.39601 0.60702 0.60702 0.61115 0.92022
|
|
1.10244 1.34421 1.34421 1.39459
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39254 1.40208
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0357 0.0357 (reduced coord)
|
|
-0.40504 0.39166 0.39166 0.39526 0.60120 0.61187 0.61187 0.92005
|
|
1.10241 1.31803 1.39479 1.40625
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0714 0.0714 (reduced coord)
|
|
-0.39972 0.37185 0.37185 0.38311 0.59708 0.63616 0.63616 0.92075
|
|
1.11150 1.24468 1.40151 1.41874
|
|
kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1071 0.1071 (reduced coord)
|
|
-0.39087 0.34595 0.34595 0.36379 0.59080 0.66944 0.66944 0.91582
|
|
1.12576 1.18552 1.41271 1.43943
|
|
kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1429 0.1429 (reduced coord)
|
|
-0.37851 0.31807 0.31807 0.33835 0.58310 0.70755 0.70755 0.89756
|
|
1.14401 1.14872 1.42839 1.46806
|
|
kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1786 0.1786 (reduced coord)
|
|
-0.36268 0.29040 0.29040 0.30776 0.57471 0.74806 0.74806 0.86323
|
|
1.13649 1.16481 1.44856 1.50409
|
|
kpt# 19, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2143 0.2143 (reduced coord)
|
|
-0.34340 0.26418 0.26418 0.27286 0.56639 0.78959 0.78959 0.81893
|
|
1.14178 1.18656 1.47322 1.54648
|
|
kpt# 20, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2500 0.2500 (reduced coord)
|
|
-0.32074 0.23439 0.24013 0.24013 0.55883 0.77230 0.83118 0.83118
|
|
1.15607 1.20780 1.50235 1.59288
|
|
kpt# 21, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2857 0.2857 (reduced coord)
|
|
-0.29478 0.19299 0.21870 0.21870 0.55259 0.72794 0.87201 0.87201
|
|
1.17387 1.22702 1.63752 1.63752
|
|
kpt# 22, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3214 0.3214 (reduced coord)
|
|
-0.26560 0.14937 0.20020 0.20020 0.54817 0.68804 0.91119 0.91119
|
|
1.19230 1.24303 1.66666 1.66666
|
|
kpt# 23, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3571 0.3571 (reduced coord)
|
|
-0.23334 0.10419 0.18484 0.18484 0.54597 0.65343 0.94756 0.94756
|
|
1.20976 1.25498 1.66578 1.66578
|
|
kpt# 24, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3929 0.3929 (reduced coord)
|
|
-0.19815 0.05822 0.17275 0.17275 0.54637 0.62427 0.97958 0.97958
|
|
1.22554 1.26235 1.64442 1.64442
|
|
kpt# 25, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4286 0.4286 (reduced coord)
|
|
-0.16025 0.01220 0.16406 0.16406 0.54975 0.60036 1.00520 1.00520
|
|
1.23922 1.26521 1.62001 1.62001
|
|
kpt# 26, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4643 0.4643 (reduced coord)
|
|
-0.11989 -0.03321 0.15881 0.15881 0.55646 0.58137 1.02199 1.02199
|
|
1.25042 1.26387 1.60221 1.60221
|
|
kpt# 27, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
kpt# 28, nband= 12, wtk= 1.00000, kpt= 0.0357 0.5000 0.5357 (reduced coord)
|
|
-0.07618 -0.07618 0.15293 0.15293 0.57428 0.57428 1.02450 1.02450
|
|
1.25435 1.25435 1.58800 1.58800
|
|
kpt# 29, nband= 12, wtk= 1.00000, kpt= 0.0714 0.5000 0.5714 (reduced coord)
|
|
-0.07259 -0.07259 0.14159 0.14159 0.59543 0.59543 1.01387 1.01387
|
|
1.24231 1.24231 1.57072 1.57072
|
|
kpt# 30, nband= 12, wtk= 1.00000, kpt= 0.1071 0.5000 0.6071 (reduced coord)
|
|
-0.06693 -0.06693 0.12563 0.12563 0.62770 0.62770 0.99476 0.99476
|
|
1.22617 1.22617 1.55289 1.55289
|
|
kpt# 31, nband= 12, wtk= 1.00000, kpt= 0.1429 0.5000 0.6429 (reduced coord)
|
|
-0.05979 -0.05979 0.10806 0.10806 0.66796 0.66796 0.96622 0.96622
|
|
1.21033 1.21033 1.53876 1.53876
|
|
kpt# 32, nband= 12, wtk= 1.00000, kpt= 0.1786 0.5000 0.6786 (reduced coord)
|
|
-0.05228 -0.05228 0.09188 0.09188 0.71289 0.71289 0.92941 0.92941
|
|
1.19812 1.19812 1.52917 1.52917
|
|
kpt# 33, nband= 12, wtk= 1.00000, kpt= 0.2143 0.5000 0.7143 (reduced coord)
|
|
-0.04620 -0.04620 0.08015 0.08015 0.75739 0.75739 0.88927 0.88927
|
|
1.19077 1.19077 1.52372 1.52372
|
|
kpt# 34, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-0.04379 -0.04379 0.07578 0.07578 0.78270 0.78270 0.86526 0.86526
|
|
1.18834 1.18834 1.52196 1.52196
|
|
kpt# 35, nband= 12, wtk= 1.00000, kpt= 0.2750 0.4750 0.7500 (reduced coord)
|
|
-0.05710 -0.03504 0.06227 0.09776 0.74556 0.79210 0.87511 0.88434
|
|
1.16394 1.21206 1.49229 1.55007
|
|
kpt# 36, nband= 12, wtk= 1.00000, kpt= 0.3000 0.4500 0.7500 (reduced coord)
|
|
-0.06747 -0.03433 0.05150 0.12873 0.69339 0.79534 0.89238 0.92016
|
|
1.13861 1.23598 1.45503 1.58207
|
|
kpt# 37, nband= 12, wtk= 1.00000, kpt= 0.3250 0.4250 0.7500 (reduced coord)
|
|
-0.07489 -0.03633 0.04365 0.16008 0.64646 0.79541 0.91216 0.95375
|
|
1.11493 1.25993 1.41383 1.61499
|
|
kpt# 38, nband= 12, wtk= 1.00000, kpt= 0.3500 0.4000 0.7500 (reduced coord)
|
|
-0.07935 -0.03826 0.03889 0.18390 0.61334 0.79471 0.92852 0.97775
|
|
1.09683 1.28396 1.37509 1.64290
|
|
kpt# 39, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-0.08083 -0.03900 0.03729 0.19294 0.60120 0.79437 0.93512 0.98653
|
|
1.08972 1.29889 1.35432 1.65480
|
|
kpt# 40, nband= 12, wtk= 1.00000, kpt= 0.3889 0.3889 0.7222 (reduced coord)
|
|
-0.09682 -0.03420 0.04383 0.20188 0.60991 0.83302 0.91374 0.97104
|
|
1.07165 1.30357 1.33031 1.64115
|
|
kpt# 41, nband= 12, wtk= 1.00000, kpt= 0.4028 0.4028 0.6944 (reduced coord)
|
|
-0.11584 -0.04461 0.07458 0.21312 0.62112 0.87225 0.88543 0.94100
|
|
1.06834 1.30561 1.31679 1.60303
|
|
kpt# 42, nband= 12, wtk= 1.00000, kpt= 0.4167 0.4167 0.6667 (reduced coord)
|
|
-0.13328 -0.05997 0.11426 0.22623 0.63467 0.85246 0.90290 0.90979
|
|
1.07547 1.30549 1.31260 1.54928
|
|
kpt# 43, nband= 12, wtk= 1.00000, kpt= 0.4306 0.4306 0.6389 (reduced coord)
|
|
-0.14837 -0.07492 0.15594 0.24058 0.65012 0.81760 0.86418 0.93967
|
|
1.09111 1.30372 1.31569 1.49227
|
|
kpt# 44, nband= 12, wtk= 1.00000, kpt= 0.4444 0.4444 0.6111 (reduced coord)
|
|
-0.16085 -0.08788 0.19660 0.25535 0.66670 0.78372 0.82633 0.95967
|
|
1.11525 1.30114 1.32376 1.44039
|
|
kpt# 45, nband= 12, wtk= 1.00000, kpt= 0.4583 0.4583 0.5833 (reduced coord)
|
|
-0.17063 -0.09827 0.23369 0.26938 0.68308 0.75351 0.79233 0.96879
|
|
1.14488 1.29832 1.33441 1.39902
|
|
kpt# 46, nband= 12, wtk= 1.00000, kpt= 0.4722 0.4722 0.5556 (reduced coord)
|
|
-0.17764 -0.10583 0.26425 0.28120 0.69712 0.72948 0.76506 0.97021
|
|
1.17317 1.29567 1.34511 1.37171
|
|
kpt# 47, nband= 12, wtk= 1.00000, kpt= 0.4861 0.4861 0.5278 (reduced coord)
|
|
-0.18185 -0.11042 0.28477 0.28921 0.70599 0.71390 0.74800 0.96837
|
|
1.19283 1.29347 1.35314 1.35903
|
|
kpt# 48, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
kpt# 49, nband= 12, wtk= 1.00000, kpt= 0.4750 0.5000 0.5250 (reduced coord)
|
|
-0.18174 -0.11029 0.28425 0.28893 0.70628 0.71372 0.74854 0.96846
|
|
1.19228 1.29353 1.35330 1.35892
|
|
kpt# 50, nband= 12, wtk= 1.00000, kpt= 0.4500 0.5000 0.5500 (reduced coord)
|
|
-0.17719 -0.10535 0.26287 0.27958 0.70106 0.72361 0.76955 0.97039
|
|
1.17074 1.29543 1.34909 1.36922
|
|
kpt# 51, nband= 12, wtk= 1.00000, kpt= 0.4250 0.5000 0.5750 (reduced coord)
|
|
-0.16962 -0.09719 0.23244 0.26421 0.69608 0.73273 0.80582 0.96938
|
|
1.13817 1.29552 1.34962 1.39112
|
|
kpt# 52, nband= 12, wtk= 1.00000, kpt= 0.4000 0.5000 0.6000 (reduced coord)
|
|
-0.15907 -0.08599 0.19726 0.24338 0.69426 0.74214 0.85001 0.96294
|
|
1.10078 1.29218 1.35685 1.42573
|
|
kpt# 53, nband= 12, wtk= 1.00000, kpt= 0.3750 0.5000 0.6250 (reduced coord)
|
|
-0.14560 -0.07207 0.16049 0.21807 0.69742 0.75280 0.89287 0.95085
|
|
1.06726 1.28523 1.37055 1.46962
|
|
kpt# 54, nband= 12, wtk= 1.00000, kpt= 0.3500 0.5000 0.6500 (reduced coord)
|
|
-0.12930 -0.05605 0.12456 0.18960 0.70622 0.76479 0.91804 0.93449
|
|
1.05350 1.27483 1.39037 1.51560
|
|
kpt# 55, nband= 12, wtk= 1.00000, kpt= 0.3250 0.5000 0.6750 (reduced coord)
|
|
-0.11035 -0.03948 0.09202 0.15945 0.72048 0.77753 0.91049 0.91564
|
|
1.07391 1.26061 1.41626 1.55238
|
|
kpt# 56, nband= 12, wtk= 1.00000, kpt= 0.3000 0.5000 0.7000 (reduced coord)
|
|
-0.08908 -0.02673 0.06777 0.12913 0.73942 0.78913 0.88647 0.89610
|
|
1.11244 1.24195 1.44802 1.56646
|
|
kpt# 57, nband= 12, wtk= 1.00000, kpt= 0.2750 0.5000 0.7250 (reduced coord)
|
|
-0.06624 -0.02740 0.06161 0.10034 0.76145 0.79373 0.86684 0.87801
|
|
1.15259 1.21813 1.48444 1.55322
|
|
kpt# 58, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-0.04379 -0.04379 0.07578 0.07578 0.78270 0.78270 0.86526 0.86526
|
|
1.18834 1.18834 1.52196 1.52196
|
|
kpt# 59, nband= 12, wtk= 1.00000, kpt= 0.2857 0.5000 0.7857 (reduced coord)
|
|
-0.04620 -0.04620 0.08015 0.08015 0.75739 0.75739 0.88927 0.88927
|
|
1.19077 1.19077 1.52372 1.52372
|
|
kpt# 60, nband= 12, wtk= 1.00000, kpt= 0.3214 0.5000 0.8214 (reduced coord)
|
|
-0.05228 -0.05228 0.09188 0.09188 0.71289 0.71289 0.92941 0.92941
|
|
1.19812 1.19812 1.52917 1.52917
|
|
kpt# 61, nband= 12, wtk= 1.00000, kpt= 0.3571 0.5000 0.8571 (reduced coord)
|
|
-0.05979 -0.05979 0.10806 0.10806 0.66796 0.66796 0.96622 0.96622
|
|
1.21033 1.21033 1.53876 1.53876
|
|
kpt# 62, nband= 12, wtk= 1.00000, kpt= 0.3929 0.5000 0.8929 (reduced coord)
|
|
-0.06693 -0.06693 0.12563 0.12563 0.62770 0.62770 0.99476 0.99476
|
|
1.22617 1.22617 1.55289 1.55289
|
|
kpt# 63, nband= 12, wtk= 1.00000, kpt= 0.4286 0.5000 0.9286 (reduced coord)
|
|
-0.07259 -0.07259 0.14159 0.14159 0.59543 0.59543 1.01387 1.01387
|
|
1.24231 1.24231 1.57072 1.57072
|
|
kpt# 64, nband= 12, wtk= 1.00000, kpt= 0.4643 0.5000 0.9643 (reduced coord)
|
|
-0.07618 -0.07618 0.15293 0.15293 0.57428 0.57428 1.02450 1.02450
|
|
1.25435 1.25435 1.58800 1.58800
|
|
kpt# 65, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 1.0000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
kpt# 66, nband= 12, wtk= 1.00000, kpt= 0.4750 0.4750 0.9500 (reduced coord)
|
|
-0.07656 -0.07587 0.14764 0.15854 0.56826 0.57985 1.02349 1.02580
|
|
1.24805 1.26096 1.57340 1.60359
|
|
kpt# 67, nband= 12, wtk= 1.00000, kpt= 0.4500 0.4500 0.9000 (reduced coord)
|
|
-0.07430 -0.07124 0.12294 0.16298 0.57244 0.61544 1.01078 1.01989
|
|
1.21949 1.26717 1.52379 1.62232
|
|
kpt# 68, nband= 12, wtk= 1.00000, kpt= 0.4250 0.4250 0.8500 (reduced coord)
|
|
-0.07180 -0.06354 0.09060 0.17027 0.57937 0.66681 0.99079 1.01080
|
|
1.18010 1.27644 1.46640 1.64195
|
|
kpt# 69, nband= 12, wtk= 1.00000, kpt= 0.4000 0.4000 0.8000 (reduced coord)
|
|
-0.07200 -0.05278 0.05895 0.18032 0.58899 0.72795 0.96500 0.99942
|
|
1.13562 1.28747 1.40894 1.65388
|
|
kpt# 70, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-0.08083 -0.03900 0.03729 0.19294 0.60120 0.79437 0.93512 0.98653
|
|
1.08972 1.29889 1.35432 1.65480
|
|
kpt# 71, nband= 12, wtk= 1.00000, kpt= 0.3500 0.3500 0.7000 (reduced coord)
|
|
-0.10291 -0.02221 0.03217 0.20791 0.61581 0.86179 0.90267 0.97285
|
|
1.04546 1.30398 1.30919 1.64697
|
|
kpt# 72, nband= 12, wtk= 1.00000, kpt= 0.3250 0.3250 0.6500 (reduced coord)
|
|
-0.13445 -0.00247 0.04089 0.22490 0.63254 0.86893 0.92093 0.95902
|
|
1.01027 1.25879 1.31699 1.63546
|
|
kpt# 73, nband= 12, wtk= 1.00000, kpt= 0.3000 0.3000 0.6000 (reduced coord)
|
|
-0.16940 0.02017 0.05801 0.24350 0.65090 0.83498 0.93055 0.94555
|
|
1.02261 1.21944 1.32081 1.62528
|
|
kpt# 74, nband= 12, wtk= 1.00000, kpt= 0.2750 0.2750 0.5500 (reduced coord)
|
|
-0.20437 0.04565 0.08048 0.26324 0.67011 0.80175 0.89796 0.93309
|
|
1.07169 1.18658 1.31962 1.62015
|
|
kpt# 75, nband= 12, wtk= 1.00000, kpt= 0.2500 0.2500 0.5000 (reduced coord)
|
|
-0.23780 0.07385 0.10683 0.28354 0.68893 0.76988 0.86080 0.92245
|
|
1.11584 1.16087 1.31286 1.62085
|
|
kpt# 76, nband= 12, wtk= 1.00000, kpt= 0.2250 0.2250 0.4500 (reduced coord)
|
|
-0.26890 0.10468 0.13628 0.30376 0.70547 0.73996 0.82456 0.91478
|
|
1.14298 1.14678 1.30091 1.62217
|
|
kpt# 77, nband= 12, wtk= 1.00000, kpt= 0.2000 0.2000 0.4000 (reduced coord)
|
|
-0.29724 0.13796 0.16823 0.32318 0.71236 0.71715 0.79010 0.91128
|
|
1.13357 1.16331 1.28531 1.61216
|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.1750 0.1750 0.3500 (reduced coord)
|
|
-0.32256 0.17345 0.20216 0.34114 0.68741 0.72144 0.75763 0.91257
|
|
1.13327 1.16751 1.26912 1.58394
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.1500 0.1500 0.3000 (reduced coord)
|
|
-0.34471 0.21081 0.23745 0.35706 0.66540 0.71693 0.72706 0.91737
|
|
1.14254 1.16264 1.25675 1.54436
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
|
|
-0.36358 0.24955 0.27333 0.37052 0.64649 0.69826 0.70395 0.92258
|
|
1.15186 1.16164 1.25317 1.50407
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.1000 0.1000 0.2000 (reduced coord)
|
|
-0.37909 0.28886 0.30874 0.38132 0.63083 0.67121 0.68398 0.92530
|
|
1.13797 1.19059 1.26214 1.46826
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.0750 0.0750 0.1500 (reduced coord)
|
|
-0.39119 0.32732 0.34213 0.38946 0.61855 0.64623 0.65924 0.92480
|
|
1.12350 1.22912 1.28437 1.43954
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.0500 0.0500 0.1000 (reduced coord)
|
|
-0.39986 0.36233 0.37104 0.39506 0.60971 0.62449 0.63315 0.92244
|
|
1.11090 1.27678 1.31743 1.41900
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.0250 0.0250 0.0500 (reduced coord)
|
|
-0.40507 0.38895 0.39170 0.39835 0.60439 0.60865 0.61150 0.92014
|
|
1.10233 1.33295 1.35678 1.40660
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39254 1.40208
|
|
Eigenvalues ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.4583 0.0000 0.0000 (reduced coord)
|
|
-5.46827 -2.48354 7.97868 7.97868 19.27732 19.27732 20.18676 26.31401
|
|
32.52204 35.29957 36.59097 36.59097
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.4167 0.0000 0.0000 (reduced coord)
|
|
-6.31705 -1.39230 8.07245 8.07245 19.26654 19.26654 20.11604 26.29138
|
|
32.24303 35.58874 35.83720 35.83720
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.3750 0.0000 0.0000 (reduced coord)
|
|
-7.17355 -0.13525 8.22771 8.22771 19.22746 19.22746 19.99547 26.23894
|
|
31.94572 34.95026 34.95026 35.88659
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.3333 0.0000 0.0000 (reduced coord)
|
|
-7.96894 1.21242 8.44248 8.44248 19.13304 19.13304 19.81954 26.14209
|
|
31.70473 34.15007 34.15007 36.09262
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.2917 0.0000 0.0000 (reduced coord)
|
|
-8.68385 2.62154 8.71402 8.71402 18.95228 18.95228 19.58119 25.99774
|
|
31.53146 33.56806 33.56806 36.18584
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-9.31049 4.07088 9.03609 9.03609 18.66445 18.66445 19.26862 25.81374
|
|
31.38508 33.28151 33.28151 36.21561
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.2083 0.0000 0.0000 (reduced coord)
|
|
-9.84474 5.53602 9.39943 9.39944 18.27017 18.27017 18.87038 25.61244
|
|
31.19534 33.32620 33.32620 36.29453
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.1667 0.0000 0.0000 (reduced coord)
|
|
-10.28417 6.98389 9.78822 9.78822 17.79660 17.79660 18.37775 25.41715
|
|
30.91615 33.70382 33.70382 36.52707
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.1250 0.0000 0.0000 (reduced coord)
|
|
-10.62722 8.36433 10.17739 10.17739 17.29731 17.29731 17.79690 25.24825
|
|
30.57075 34.39303 34.39303 36.94140
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.0833 0.0000 0.0000 (reduced coord)
|
|
-10.87290 9.59205 10.52552 10.52552 16.84341 16.84341 17.17275 25.11986
|
|
30.23709 35.36217 35.36217 37.46871
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.0417 0.0000 0.0000 (reduced coord)
|
|
-11.02056 10.50987 10.77591 10.77591 16.51780 16.51780 16.63020 25.04033
|
|
29.99901 36.57792 36.57792 37.94866
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86906 10.86906 10.86906 16.39757 16.39757 16.39757 25.01359
|
|
29.91320 37.89255 37.89302 38.15260
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0357 0.0357 (reduced coord)
|
|
-11.02157 10.65765 10.65765 10.75556 16.35952 16.64990 16.64990 25.03595
|
|
29.99818 35.86543 37.95408 38.26609
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0714 0.0714 (reduced coord)
|
|
-10.87691 10.11842 10.11842 10.42494 16.24751 17.31093 17.31093 25.05483
|
|
30.24548 33.86953 38.13710 38.60586
|
|
kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1071 0.1071 (reduced coord)
|
|
-10.63617 9.41386 9.41386 9.89933 16.07660 18.21645 18.21645 24.92066
|
|
30.63341 32.25955 38.44174 39.16883
|
|
kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1429 0.1429 (reduced coord)
|
|
-10.29989 8.65500 8.65500 9.20688 15.86689 19.25335 19.25335 24.42389
|
|
31.13002 31.25835 38.86858 39.94787
|
|
kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.0000 0.1786 0.1786 (reduced coord)
|
|
-9.86890 7.90208 7.90208 8.37452 15.63859 20.35578 20.35578 23.48981
|
|
30.92537 31.69605 39.41744 40.92851
|
|
kpt# 19, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2143 0.2143 (reduced coord)
|
|
-9.34446 7.18860 7.18860 7.42491 15.41215 21.48583 21.48583 22.28430
|
|
31.06955 32.28798 40.08826 42.08187
|
|
kpt# 20, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2500 0.2500 (reduced coord)
|
|
-8.72791 6.37807 6.53418 6.53418 15.20654 21.01531 22.61768 22.61768
|
|
31.45833 32.86578 40.88099 43.34448
|
|
kpt# 21, nband= 12, wtk= 1.00000, kpt= 0.0000 0.2857 0.2857 (reduced coord)
|
|
-8.02135 5.25165 5.95112 5.95112 15.03681 19.80826 23.72867 23.72867
|
|
31.94254 33.38879 44.55908 44.55908
|
|
kpt# 22, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3214 0.3214 (reduced coord)
|
|
-7.22745 4.06461 5.44780 5.44780 14.91639 18.72242 24.79473 24.79473
|
|
32.44403 33.82452 45.35206 45.35206
|
|
kpt# 23, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3571 0.3571 (reduced coord)
|
|
-6.34955 2.83510 5.02964 5.02964 14.85662 17.78061 25.78449 25.78449
|
|
32.91936 34.14965 45.32806 45.32806
|
|
kpt# 24, nband= 12, wtk= 1.00000, kpt= 0.0000 0.3929 0.3929 (reduced coord)
|
|
-5.39207 1.58418 4.70083 4.70083 14.86759 16.98712 26.65566 26.65566
|
|
33.34869 34.35042 44.74691 44.74691
|
|
kpt# 25, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4286 0.4286 (reduced coord)
|
|
-4.36071 0.33186 4.46427 4.46427 14.95953 16.33672 27.35283 27.35283
|
|
33.72089 34.42824 44.08281 44.08281
|
|
kpt# 26, nband= 12, wtk= 1.00000, kpt= 0.0000 0.4643 0.4643 (reduced coord)
|
|
-3.26250 -0.90368 4.32155 4.32155 15.14209 15.81976 27.80968 27.80968
|
|
34.02559 34.39178 43.59840 43.59840
|
|
kpt# 27, nband= 12, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
-2.10641 -2.10641 4.27386 4.27386 15.42526 15.42526 27.96965 27.96965
|
|
34.25294 34.25295 43.42299 43.42299
|
|
kpt# 28, nband= 12, wtk= 1.00000, kpt= 0.0357 0.5000 0.5357 (reduced coord)
|
|
-2.07303 -2.07303 4.16139 4.16139 15.62696 15.62696 27.87812 27.87812
|
|
34.13253 34.13253 43.21167 43.21167
|
|
kpt# 29, nband= 12, wtk= 1.00000, kpt= 0.0714 0.5000 0.5714 (reduced coord)
|
|
-1.97530 -1.97530 3.85290 3.85290 16.20251 16.20251 27.58880 27.58880
|
|
33.80504 33.80504 42.74151 42.74151
|
|
kpt# 30, nband= 12, wtk= 1.00000, kpt= 0.1071 0.5000 0.6071 (reduced coord)
|
|
-1.82123 -1.82123 3.41859 3.41859 17.08056 17.08056 27.06885 27.06885
|
|
33.36572 33.36573 42.25633 42.25633
|
|
kpt# 31, nband= 12, wtk= 1.00000, kpt= 0.1429 0.5000 0.6429 (reduced coord)
|
|
-1.62709 -1.62709 2.94051 2.94051 18.17614 18.17614 26.29229 26.29229
|
|
32.93483 32.93483 41.87176 41.87176
|
|
kpt# 32, nband= 12, wtk= 1.00000, kpt= 0.1786 0.5000 0.6786 (reduced coord)
|
|
-1.42269 -1.42269 2.50021 2.50021 19.39877 19.39877 25.29047 25.29047
|
|
32.60242 32.60242 41.61072 41.61072
|
|
kpt# 33, nband= 12, wtk= 1.00000, kpt= 0.2143 0.5000 0.7143 (reduced coord)
|
|
-1.25726 -1.25726 2.18100 2.18100 20.60963 20.60963 24.19817 24.19817
|
|
32.40244 32.40244 41.46260 41.46260
|
|
kpt# 34, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-1.19170 -1.19170 2.06199 2.06199 21.29823 21.29823 23.54497 23.54497
|
|
32.33648 32.33649 41.41463 41.41463
|
|
kpt# 35, nband= 12, wtk= 1.00000, kpt= 0.2750 0.4750 0.7500 (reduced coord)
|
|
-1.55384 -0.95341 1.69454 2.66015 20.28784 21.55414 23.81298 24.06422
|
|
31.67242 32.98184 40.60716 42.17943
|
|
kpt# 36, nband= 12, wtk= 1.00000, kpt= 0.3000 0.4500 0.7500 (reduced coord)
|
|
-1.83600 -0.93419 1.40129 3.50283 18.86807 21.64237 24.28289 25.03884
|
|
30.98314 33.63261 39.59344 43.05034
|
|
kpt# 37, nband= 12, wtk= 1.00000, kpt= 0.3250 0.4250 0.7500 (reduced coord)
|
|
-2.03789 -0.98856 1.18781 4.35601 17.59115 21.64418 24.82102 25.95281
|
|
30.33881 34.28442 38.47232 43.94600
|
|
kpt# 38, nband= 12, wtk= 1.00000, kpt= 0.3500 0.4000 0.7500 (reduced coord)
|
|
-2.15911 -1.04099 1.05831 5.00406 16.68995 21.62518 25.26639 26.60605
|
|
29.84617 34.93837 37.41806 44.70560
|
|
kpt# 39, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-2.19955 -1.06120 1.01483 5.25020 16.35943 21.61595 25.44602 26.84498
|
|
29.65281 35.34467 36.85299 45.02940
|
|
kpt# 40, nband= 12, wtk= 1.00000, kpt= 0.3889 0.3889 0.7222 (reduced coord)
|
|
-2.63449 -0.93051 1.19274 5.49348 16.59639 22.66758 24.86403 26.42327
|
|
29.16106 35.47199 36.19968 44.65790
|
|
kpt# 41, nband= 12, wtk= 1.00000, kpt= 0.4028 0.4028 0.6944 (reduced coord)
|
|
-3.15211 -1.21393 2.02948 5.79937 16.90143 23.73507 24.09381 25.60578
|
|
29.07113 35.52737 35.83168 43.62075
|
|
kpt# 42, nband= 12, wtk= 1.00000, kpt= 0.4167 0.4167 0.6667 (reduced coord)
|
|
-3.62686 -1.63199 3.10920 6.15596 17.27018 23.19654 24.56920 24.75675
|
|
29.26512 35.52424 35.71772 42.15817
|
|
kpt# 43, nband= 12, wtk= 1.00000, kpt= 0.4306 0.4306 0.6389 (reduced coord)
|
|
-4.03743 -2.03862 4.24336 6.54657 17.69058 22.24801 23.51564 25.56961
|
|
29.69056 35.47593 35.80185 40.60677
|
|
kpt# 44, nband= 12, wtk= 1.00000, kpt= 0.4444 0.4444 0.6111 (reduced coord)
|
|
-4.37708 -2.39127 5.34976 6.94839 18.14188 21.32617 22.48556 26.11408
|
|
30.34755 35.40574 36.02132 39.19499
|
|
kpt# 45, nband= 12, wtk= 1.00000, kpt= 0.4583 0.4583 0.5833 (reduced coord)
|
|
-4.64302 -2.67415 6.35911 7.33007 18.58761 20.50403 21.56028 26.36218
|
|
31.15369 35.32900 36.31126 38.06915
|
|
kpt# 46, nband= 12, wtk= 1.00000, kpt= 0.4722 0.4722 0.5556 (reduced coord)
|
|
-4.83376 -2.87990 7.19049 7.65194 18.96967 19.85004 20.81847 26.40080
|
|
31.92362 35.25700 36.60237 37.32613
|
|
kpt# 47, nband= 12, wtk= 1.00000, kpt= 0.4861 0.4861 0.5278 (reduced coord)
|
|
-4.94845 -3.00458 7.74908 7.86989 19.21093 19.42610 20.35410 26.35082
|
|
32.45868 35.19702 36.82091 36.98106
|
|
kpt# 48, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
kpt# 49, nband= 12, wtk= 1.00000, kpt= 0.4750 0.5000 0.5250 (reduced coord)
|
|
-4.94539 -3.00124 7.73494 7.86227 19.21875 19.42128 20.36888 26.35305
|
|
32.44367 35.19872 36.82527 36.97808
|
|
kpt# 50, nband= 12, wtk= 1.00000, kpt= 0.4500 0.5000 0.5500 (reduced coord)
|
|
-4.82153 -2.86661 7.15317 7.60767 19.07692 19.69033 20.94050 26.40556
|
|
31.85759 35.25036 36.71052 37.25851
|
|
kpt# 51, nband= 12, wtk= 1.00000, kpt= 0.4250 0.5000 0.5750 (reduced coord)
|
|
-4.61559 -2.64474 6.32497 7.18943 18.94128 19.93872 21.92736 26.37808
|
|
30.97124 35.25277 36.72510 37.85419
|
|
kpt# 52, nband= 12, wtk= 1.00000, kpt= 0.4000 0.5000 0.6000 (reduced coord)
|
|
-4.32849 -2.34001 5.36764 6.62271 18.89177 20.19462 23.13006 26.20299
|
|
29.95381 35.16206 36.92174 38.79613
|
|
kpt# 53, nband= 12, wtk= 1.00000, kpt= 0.3750 0.5000 0.6250 (reduced coord)
|
|
-3.96187 -1.96102 4.36705 5.93396 18.97779 20.48467 24.29618 25.87403
|
|
29.04167 34.97300 37.29449 39.99049
|
|
kpt# 54, nband= 12, wtk= 1.00000, kpt= 0.3500 0.5000 0.6500 (reduced coord)
|
|
-3.51832 -1.52514 3.38945 5.15940 19.21735 20.81097 24.98118 25.42886
|
|
28.66717 34.68987 37.83388 41.24147
|
|
kpt# 55, nband= 12, wtk= 1.00000, kpt= 0.3250 0.5000 0.6750 (reduced coord)
|
|
-3.00265 -1.07428 2.50395 4.33879 19.60526 21.15779 24.77561 24.91574
|
|
29.22250 34.30297 38.53851 42.24252
|
|
kpt# 56, nband= 12, wtk= 1.00000, kpt= 0.3000 0.5000 0.7000 (reduced coord)
|
|
-2.42401 -0.72740 1.84424 3.51370 20.12053 21.47321 24.12209 24.38425
|
|
30.27102 33.79527 39.40252 42.62564
|
|
kpt# 57, nband= 12, wtk= 1.00000, kpt= 0.2750 0.5000 0.7250 (reduced coord)
|
|
-1.80259 -0.74551 1.67659 2.73049 20.72013 21.59843 23.58797 23.89196
|
|
31.36368 33.14701 40.39371 42.26531
|
|
kpt# 58, nband= 12, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
|
|
-1.19170 -1.19170 2.06199 2.06199 21.29823 21.29823 23.54497 23.54497
|
|
32.33648 32.33649 41.41463 41.41463
|
|
kpt# 59, nband= 12, wtk= 1.00000, kpt= 0.2857 0.5000 0.7857 (reduced coord)
|
|
-1.25726 -1.25726 2.18100 2.18100 20.60963 20.60963 24.19817 24.19817
|
|
32.40244 32.40244 41.46260 41.46260
|
|
kpt# 60, nband= 12, wtk= 1.00000, kpt= 0.3214 0.5000 0.8214 (reduced coord)
|
|
-1.42269 -1.42269 2.50021 2.50021 19.39877 19.39877 25.29047 25.29047
|
|
32.60242 32.60242 41.61072 41.61072
|
|
kpt# 61, nband= 12, wtk= 1.00000, kpt= 0.3571 0.5000 0.8571 (reduced coord)
|
|
-1.62709 -1.62709 2.94051 2.94051 18.17614 18.17614 26.29229 26.29229
|
|
32.93483 32.93483 41.87176 41.87176
|
|
kpt# 62, nband= 12, wtk= 1.00000, kpt= 0.3929 0.5000 0.8929 (reduced coord)
|
|
-1.82123 -1.82123 3.41859 3.41859 17.08056 17.08056 27.06885 27.06885
|
|
33.36572 33.36573 42.25633 42.25633
|
|
kpt# 63, nband= 12, wtk= 1.00000, kpt= 0.4286 0.5000 0.9286 (reduced coord)
|
|
-1.97530 -1.97530 3.85290 3.85290 16.20251 16.20251 27.58880 27.58880
|
|
33.80504 33.80504 42.74151 42.74151
|
|
kpt# 64, nband= 12, wtk= 1.00000, kpt= 0.4643 0.5000 0.9643 (reduced coord)
|
|
-2.07303 -2.07303 4.16139 4.16139 15.62696 15.62696 27.87812 27.87812
|
|
34.13253 34.13253 43.21167 43.21167
|
|
kpt# 65, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 1.0000 (reduced coord)
|
|
-2.10641 -2.10641 4.27386 4.27386 15.42526 15.42526 27.96965 27.96965
|
|
34.25295 34.25295 43.42299 43.42299
|
|
kpt# 66, nband= 12, wtk= 1.00000, kpt= 0.4750 0.4750 0.9500 (reduced coord)
|
|
-2.08323 -2.06442 4.01741 4.31423 15.46325 15.77863 27.85061 27.91343
|
|
33.96104 34.31250 42.81451 43.63602
|
|
kpt# 67, nband= 12, wtk= 1.00000, kpt= 0.4500 0.4500 0.9000 (reduced coord)
|
|
-2.02184 -1.93851 3.34538 4.43482 15.57696 16.74693 27.50473 27.75268
|
|
33.18412 34.48142 41.46454 44.14551
|
|
kpt# 68, nband= 12, wtk= 1.00000, kpt= 0.4250 0.4250 0.8500 (reduced coord)
|
|
-1.95366 -1.72899 2.46546 4.63325 15.76548 18.14483 26.96081 27.50529
|
|
32.11217 34.73357 39.90285 44.67965
|
|
kpt# 69, nband= 12, wtk= 1.00000, kpt= 0.4000 0.4000 0.8000 (reduced coord)
|
|
-1.95922 -1.43633 1.60419 4.90678 16.02727 19.80852 26.25892 27.19571
|
|
30.90184 35.03391 38.33915 45.00435
|
|
kpt# 70, nband= 12, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
|
|
-2.19955 -1.06120 1.01483 5.25020 16.35943 21.61595 25.44602 26.84498
|
|
29.65281 35.34467 36.85299 45.02940
|
|
kpt# 71, nband= 12, wtk= 1.00000, kpt= 0.3500 0.3500 0.7000 (reduced coord)
|
|
-2.80037 -0.60448 0.87537 5.65751 16.75700 23.45054 24.56299 26.47248
|
|
28.44838 35.48315 35.62489 44.81629
|
|
kpt# 72, nband= 12, wtk= 1.00000, kpt= 0.3250 0.3250 0.6500 (reduced coord)
|
|
-3.65855 -0.06721 1.11273 6.11971 17.21228 23.64474 25.05987 26.09632
|
|
27.49076 34.25335 35.83723 44.50313
|
|
kpt# 73, nband= 12, wtk= 1.00000, kpt= 0.3000 0.3000 0.6000 (reduced coord)
|
|
-4.60958 0.54889 1.57855 6.62592 17.71185 22.72109 25.32161 25.72964
|
|
27.82664 33.18254 35.94120 44.22617
|
|
kpt# 74, nband= 12, wtk= 1.00000, kpt= 0.2750 0.2750 0.5500 (reduced coord)
|
|
-5.56132 1.24214 2.18994 7.16318 18.23475 21.81666 24.43461 25.39054
|
|
29.16220 32.28846 35.90877 44.08658
|
|
kpt# 75, nband= 12, wtk= 1.00000, kpt= 0.2500 0.2500 0.5000 (reduced coord)
|
|
-6.47090 2.00968 2.90692 7.71561 18.74687 20.94956 23.42367 25.10107
|
|
30.36354 31.58882 35.72466 44.10551
|
|
kpt# 76, nband= 12, wtk= 1.00000, kpt= 0.2250 0.2250 0.4500 (reduced coord)
|
|
-7.31712 2.84861 3.70828 8.26573 19.19669 20.13524 22.43747 24.89234
|
|
31.10199 31.20552 35.39948 44.14153
|
|
kpt# 77, nband= 12, wtk= 1.00000, kpt= 0.2000 0.2000 0.4000 (reduced coord)
|
|
-8.08826 3.75401 4.57785 8.79419 19.38427 19.51466 21.49984 24.79721
|
|
30.84609 31.65541 34.97497 43.86921
|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.1750 0.1750 0.3500 (reduced coord)
|
|
-8.77735 4.71976 5.50109 9.28302 18.70545 19.63126 20.61624 24.83225
|
|
30.83779 31.76965 34.53452 43.10109
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.1500 0.1500 0.3000 (reduced coord)
|
|
-9.38002 5.73646 6.46133 9.71615 18.10638 19.50863 19.78429 24.96278
|
|
31.08999 31.63693 34.19786 42.02430
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
|
|
-9.89338 6.79070 7.43774 10.08239 17.59187 19.00065 19.15544 25.10481
|
|
31.34379 31.60988 34.10058 40.92781
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.1000 0.1000 0.2000 (reduced coord)
|
|
-10.31544 7.86016 8.40135 10.37629 17.16578 18.26444 18.61197 25.17879
|
|
30.96575 32.39755 34.34461 39.95348
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.0750 0.0750 0.1500 (reduced coord)
|
|
-10.64487 8.90673 9.30971 10.59780 16.83173 17.58482 17.93873 25.16502
|
|
30.57207 33.44612 34.94958 39.17189
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.0500 0.0500 0.1000 (reduced coord)
|
|
-10.88078 9.85960 10.09641 10.75026 16.59112 16.99312 17.22887 25.10087
|
|
30.22913 34.74299 35.84907 38.61300
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.0250 0.0250 0.0500 (reduced coord)
|
|
-11.02254 10.58390 10.65858 10.83964 16.44629 16.56231 16.63975 25.03835
|
|
29.99586 36.27138 36.91978 38.27560
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86906 10.86906 10.86906 16.39757 16.39757 16.39757 25.01359
|
|
29.91320 37.89255 37.89302 38.15260
|
|
|
|
================================================================================
|
|
== DATASET 83 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 83, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 81.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 81.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file teph_tdep_legacy_4o_DS81_WFK.nc
|
|
|
|
================================================================================
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS83_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.50000 0.50000), residuals and eigenvalues=
|
|
1.13E-14 1.24E-14 1.17E-14 1.21E-14 1.16E-14 1.08E-14 1.87E-14 2.56E-14
|
|
2.06E-14 1.76E-14 2.33E-14 1.87E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 83, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.473E-09, diffor: 0.000E+00, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.842E-11; max= 94.726E-10
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS83_EIG
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 84 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 84, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 81.
|
|
|
|
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 83.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.5000 0.5000 0.5000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 1.93514
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
|
|
- 6.00000 4.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 4.35103316
|
|
--- l ekb(1:nproj) -->
|
|
0 6.431505 0.400560
|
|
1 -4.185684 -0.892924
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 2 ipert= 1
|
|
3) idir= 3 ipert= 1
|
|
4) idir= 1 ipert= 2
|
|
5) idir= 2 ipert= 2
|
|
6) idir= 3 ipert= 2
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 84, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 17.073929895285 -4.290E+02 2.815E+00 2.491E+04
|
|
ETOT 2 16.107207738999 -9.667E-01 1.534E-01 1.714E+04
|
|
ETOT 3 12.557625544904 -3.550E+00 5.117E-03 2.063E+02
|
|
ETOT 4 12.465884697221 -9.174E-02 3.724E-04 9.425E-01
|
|
ETOT 5 12.465362833235 -5.219E-04 1.170E-05 2.646E-02
|
|
ETOT 6 12.465355870362 -6.963E-06 3.301E-07 7.228E-05
|
|
ETOT 7 12.465355850221 -2.014E-08 3.034E-08 2.234E-06
|
|
ETOT 8 12.465355849937 -2.841E-10 9.165E-09 3.753E-08
|
|
|
|
At SCF step 8 max residual= 9.16E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 43.426E-10; max= 91.650E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.76949269E+02 eigvalue= -1.26533500E+01 local= -1.29600676E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.20307870E+02 Hartree= 6.37520243E+01 xc= -1.03577111E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.67279444E+01 enl0= 1.18832343E+02 enl1= -6.46991655E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.33649681E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730977E+01 fr.nonlo= 3.36992583E+02 Ewald= 5.74932263E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717694E+00 frxc 2 = 8.46330750E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1246535585E+02 Ha. Also 2DEtotal= 0.339199582984E+03 eV
|
|
(2DErelax= -4.3364968124E+02 Ha. 2DEnonrelax= 4.4611503709E+02 Ha)
|
|
( non-var. 2DEtotal : 1.2465274702E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 84, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 17.071353038130 -4.290E+02 3.052E+00 2.490E+04
|
|
ETOT 2 16.107964972397 -9.634E-01 1.611E-01 1.713E+04
|
|
ETOT 3 12.558952507553 -3.549E+00 4.300E-03 2.063E+02
|
|
ETOT 4 12.467236732708 -9.172E-02 3.738E-04 9.467E-01
|
|
ETOT 5 12.466710999061 -5.257E-04 1.188E-05 2.615E-02
|
|
ETOT 6 12.466704139955 -6.859E-06 3.496E-07 7.241E-05
|
|
ETOT 7 12.466704120072 -1.988E-08 3.139E-08 2.189E-06
|
|
ETOT 8 12.466704119795 -2.769E-10 9.818E-09 3.623E-08
|
|
|
|
At SCF step 8 max residual= 9.82E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 45.365E-10; max= 98.178E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.76951259E+02 eigvalue= -1.26545633E+01 local= -1.29604050E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.20306958E+02 Hartree= 6.37514935E+01 xc= -1.03576101E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.67345136E+01 enl0= 1.18827243E+02 enl1= -6.46989659E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.33648331E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730947E+01 fr.nonlo= 3.36992584E+02 Ewald= 5.74932263E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717693E+00 frxc 2 = 8.46330738E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1246670412E+02 Ha. Also 2DEtotal= 0.339236271273E+03 eV
|
|
(2DErelax= -4.3364833122E+02 Ha. 2DEnonrelax= 4.4611503534E+02 Ha)
|
|
( non-var. 2DEtotal : 1.2466726785E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 84, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 17.071693336783 -4.290E+02 2.554E+00 2.491E+04
|
|
ETOT 2 16.106464136157 -9.652E-01 1.472E-01 1.713E+04
|
|
ETOT 3 12.557821323400 -3.549E+00 4.955E-03 2.064E+02
|
|
ETOT 4 12.466071205443 -9.175E-02 3.800E-04 9.415E-01
|
|
ETOT 5 12.465548303298 -5.229E-04 1.234E-05 2.625E-02
|
|
ETOT 6 12.465541375040 -6.928E-06 3.527E-07 7.272E-05
|
|
ETOT 7 12.465541355307 -1.973E-08 3.264E-08 2.242E-06
|
|
ETOT 8 12.465541355028 -2.788E-10 9.900E-09 3.761E-08
|
|
|
|
At SCF step 8 max residual= 9.90E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 46.308E-10; max= 99.002E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.77047107E+02 eigvalue= -1.26601510E+01 local= -1.29640888E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.20307624E+02 Hartree= 6.37519253E+01 xc= -1.03577308E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.66780665E+01 enl0= 1.18831220E+02 enl1= -6.46991421E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.33649496E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730946E+01 fr.nonlo= 3.36992586E+02 Ewald= 5.74932263E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717692E+00 frxc 2 = 8.46330734E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1246554136E+02 Ha. Also 2DEtotal= 0.339204630834E+03 eV
|
|
(2DErelax= -4.3364949601E+02 Ha. 2DEnonrelax= 4.4611503736E+02 Ha)
|
|
( non-var. 2DEtotal : 1.2465514828E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 84, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 17.070738298512 -4.290E+02 2.820E+00 2.491E+04
|
|
ETOT 2 16.103305609111 -9.674E-01 1.543E-01 1.712E+04
|
|
ETOT 3 12.557029559624 -3.546E+00 5.116E-03 2.065E+02
|
|
ETOT 4 12.465244479548 -9.179E-02 3.794E-04 9.434E-01
|
|
ETOT 5 12.464721685464 -5.228E-04 1.218E-05 2.595E-02
|
|
ETOT 6 12.464714870482 -6.815E-06 3.516E-07 7.276E-05
|
|
ETOT 7 12.464714850046 -2.044E-08 3.197E-08 2.284E-06
|
|
ETOT 8 12.464714849760 -2.857E-10 9.157E-09 3.728E-08
|
|
|
|
At SCF step 8 max residual= 9.16E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 43.527E-10; max= 91.575E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.76962716E+02 eigvalue= -1.26532761E+01 local= -1.29605551E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.20308593E+02 Hartree= 6.37522472E+01 xc= -1.03577598E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.67202635E+01 enl0= 1.18831857E+02 enl1= -6.46992278E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.33650374E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730985E+01 fr.nonlo= 3.36992632E+02 Ewald= 5.74932263E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717665E+00 frxc 2 = 8.46330874E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1246471485E+02 Ha. Also 2DEtotal= 0.339182140482E+03 eV
|
|
(2DErelax= -4.3365037384E+02 Ha. 2DEnonrelax= 4.4611508869E+02 Ha)
|
|
( non-var. 2DEtotal : 1.2464653364E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 84, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 17.072188352212 -4.290E+02 2.630E+00 2.491E+04
|
|
ETOT 2 16.106709690159 -9.655E-01 1.575E-01 1.714E+04
|
|
ETOT 3 12.558116994914 -3.549E+00 4.189E-03 2.061E+02
|
|
ETOT 4 12.466412324281 -9.170E-02 3.569E-04 9.471E-01
|
|
ETOT 5 12.465884518245 -5.278E-04 1.107E-05 2.528E-02
|
|
ETOT 6 12.465877882664 -6.636E-06 3.253E-07 7.230E-05
|
|
ETOT 7 12.465877862705 -1.996E-08 2.868E-08 2.291E-06
|
|
ETOT 8 12.465877862420 -2.848E-10 9.769E-09 3.692E-08
|
|
|
|
At SCF step 8 max residual= 9.77E-09 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 43.865E-10; max= 97.693E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.76937243E+02 eigvalue= -1.26581471E+01 local= -1.29599059E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.20307726E+02 Hartree= 6.37518614E+01 xc= -1.03577234E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.67468181E+01 enl0= 1.18828246E+02 enl1= -6.46990715E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.33649202E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730990E+01 fr.nonlo= 3.36992622E+02 Ewald= 5.74932263E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717669E+00 frxc 2 = 8.46330892E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1246587786E+02 Ha. Also 2DEtotal= 0.339213787666E+03 eV
|
|
(2DErelax= -4.3364920182E+02 Ha. 2DEnonrelax= 4.4611507968E+02 Ha)
|
|
( non-var. 2DEtotal : 1.2465858821E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 84, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 17.075369277129 -4.290E+02 2.851E+00 2.492E+04
|
|
ETOT 2 16.108330491134 -9.670E-01 1.510E-01 1.715E+04
|
|
ETOT 3 12.557712499280 -3.551E+00 4.943E-03 2.061E+02
|
|
ETOT 4 12.466007976657 -9.170E-02 3.933E-04 9.432E-01
|
|
ETOT 5 12.465482743547 -5.252E-04 1.302E-05 2.543E-02
|
|
ETOT 6 12.465476046993 -6.697E-06 3.850E-07 7.224E-05
|
|
ETOT 7 12.465476027180 -1.981E-08 3.451E-08 2.271E-06
|
|
ETOT 8 12.465476026900 -2.799E-10 9.995E-09 3.678E-08
|
|
|
|
At SCF step 8 max residual= 1.00E-08 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 45.564E-10; max= 99.954E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.77043611E+02 eigvalue= -1.26563098E+01 local= -1.29639577E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.20307866E+02 Hartree= 6.37521397E+01 xc= -1.03577079E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.66765190E+01 enl0= 1.18831049E+02 enl1= -6.46991466E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.33649607E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22731006E+01 fr.nonlo= 3.36992624E+02 Ewald= 5.74932263E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717668E+00 frxc 2 = 8.46330891E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1246547603E+02 Ha. Also 2DEtotal= 0.339202853166E+03 eV
|
|
(2DErelax= -4.3364960738E+02 Ha. 2DEnonrelax= 4.4611508341E+02 Ha)
|
|
( non-var. 2DEtotal : 1.2465417368E+01 Ha)
|
|
|
|
Components of the Sternheimer part only of the second-order derivatives of the electronic energy,
|
|
EIGR2D, in Ha unit.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -2.2387504651E+00 0.0000000000E+00
|
|
1 1 2 1 -1.0542218479E+00 8.6420136245E-07
|
|
1 1 3 1 -1.0542205421E+00 1.1972476415E-06
|
|
2 1 1 1 -1.0542218479E+00 -8.6420136235E-07
|
|
2 1 2 1 -2.2387528100E+00 0.0000000000E+00
|
|
2 1 3 1 -1.0542219282E+00 -1.1312575682E-06
|
|
3 1 1 1 -1.0542205421E+00 -1.1972476413E-06
|
|
3 1 2 1 -1.0542219282E+00 1.1312575683E-06
|
|
3 1 3 1 -2.2387503145E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 3.8403092378E-09 0.0000000000E+00
|
|
1 1 2 1 3.8402946883E-09 0.0000000000E+00
|
|
1 1 3 1 3.8403059987E-09 0.0000000000E+00
|
|
2 1 1 1 3.8402946883E-09 0.0000000000E+00
|
|
2 1 2 1 3.8402801389E-09 0.0000000000E+00
|
|
2 1 3 1 3.8402914492E-09 0.0000000000E+00
|
|
3 1 1 1 3.8403059987E-09 0.0000000000E+00
|
|
3 1 2 1 3.8402914492E-09 0.0000000000E+00
|
|
3 1 3 1 3.8403027596E-09 0.0000000000E+00
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 12.4652746933 0.0000000000
|
|
1 1 2 1 7.3204098566 0.0005883551
|
|
1 1 3 1 7.3198378641 0.0007123982
|
|
1 1 1 2 5.8737748721 -0.0003699219
|
|
1 1 2 2 1.4882059707 0.0004825879
|
|
1 1 3 2 1.4889717693 -0.0012581724
|
|
|
|
2 1 1 1 7.3204102094 -0.0005903604
|
|
2 1 2 1 12.4667267767 0.0000000000
|
|
2 1 3 1 7.3205844272 -0.0006445416
|
|
2 1 1 2 1.4879322700 0.0005549630
|
|
2 1 2 2 5.8719852100 0.0005174579
|
|
2 1 3 2 1.4880008375 0.0003293518
|
|
|
|
3 1 1 1 7.3197886092 -0.0007104966
|
|
3 1 2 1 7.3206282092 0.0006444652
|
|
3 1 3 1 12.4655148198 0.0000000000
|
|
3 1 1 2 1.4884683776 -0.0006937232
|
|
3 1 2 2 1.4875902822 0.0006055184
|
|
3 1 3 2 5.8731817585 -0.0001066849
|
|
|
|
1 2 1 1 5.8736715611 0.0003731810
|
|
1 2 2 1 1.4878671952 -0.0005526045
|
|
1 2 3 1 1.4884030756 0.0006927922
|
|
1 2 1 2 12.4646533559 0.0000000000
|
|
1 2 2 2 7.3199154334 -0.0005131668
|
|
1 2 3 2 7.3192154697 -0.0000504248
|
|
|
|
2 2 1 1 1.4882352845 -0.0004812696
|
|
2 2 2 1 5.8719159916 -0.0005201768
|
|
2 2 3 1 1.4876302360 -0.0006085506
|
|
2 2 1 2 7.3199098678 0.0005123288
|
|
2 2 2 2 12.4658588123 0.0000000000
|
|
2 2 3 2 7.3204146248 0.0006416242
|
|
|
|
3 2 1 1 1.4889478905 0.0012595687
|
|
3 2 2 1 1.4879255273 -0.0003299872
|
|
3 2 3 1 5.8731164233 0.0001052081
|
|
3 2 1 2 7.3192048641 0.0000508819
|
|
3 2 2 2 7.3204242909 -0.0006426187
|
|
3 2 3 2 12.4654173596 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.5107835966 0.0000000006
|
|
1 1 2 1 0.0487983364 -0.0000609105
|
|
1 1 3 1 0.0488290282 0.0000025180
|
|
1 1 1 2 0.3285994658 0.0000424204
|
|
1 1 2 2 -0.0650093657 0.0000240511
|
|
1 1 3 2 -0.0650471300 -0.0000136748
|
|
|
|
2 1 1 1 0.0488025127 0.0000608205
|
|
2 1 2 1 0.5107123974 0.0000000894
|
|
2 1 3 1 0.0487973432 -0.0000054820
|
|
2 1 1 2 -0.0650051985 0.0000111108
|
|
2 1 2 2 0.3286824644 -0.0000871599
|
|
2 1 3 2 -0.0649980932 0.0000145043
|
|
|
|
3 1 1 1 0.0488270471 -0.0000024327
|
|
3 1 2 1 0.0487995700 0.0000054786
|
|
3 1 3 1 0.5107659750 -0.0000000860
|
|
3 1 1 2 -0.0650164153 -0.0000293200
|
|
3 1 2 2 -0.0649877829 -0.0000075838
|
|
3 1 3 2 0.3286240248 0.0000470295
|
|
|
|
1 2 1 1 0.3285961378 -0.0000426167
|
|
1 2 2 1 -0.0650000786 -0.0000110751
|
|
1 2 3 1 -0.0650166538 0.0000292599
|
|
1 2 1 2 0.5107889926 -0.0000000138
|
|
1 2 2 2 0.0488088815 0.0000310783
|
|
1 2 3 2 0.0487977114 -0.0000057970
|
|
|
|
2 2 1 1 -0.0650112791 -0.0000240123
|
|
2 2 2 1 0.3286767204 0.0000871492
|
|
2 2 3 1 -0.0649890640 0.0000077443
|
|
2 2 1 2 0.0488097915 -0.0000311159
|
|
2 2 2 2 0.5106804280 0.0000000514
|
|
2 2 3 2 0.0487976784 -0.0000207647
|
|
|
|
3 2 1 1 -0.0650464315 0.0000135538
|
|
3 2 2 1 -0.0649969968 -0.0000144949
|
|
3 2 3 1 0.3286206787 -0.0000468961
|
|
3 2 1 2 0.0487975274 0.0000058175
|
|
3 2 2 2 0.0487979046 0.0000207200
|
|
3 2 3 2 0.5107434938 -0.0000000067
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
|
|
Phonon energies in Hartree :
|
|
1.765794E-03 1.766533E-03 4.326001E-03 6.070979E-03 6.251107E-03
|
|
6.251245E-03
|
|
Phonon energies in meV :
|
|
- 4.804969E+01 4.806980E+01 1.177165E+02 1.651997E+02 1.701013E+02
|
|
- 1.701050E+02
|
|
Phonon frequencies in cm-1 :
|
|
- 3.875469E+02 3.877091E+02 9.494474E+02 1.332426E+03 1.371959E+03
|
|
- 1.371990E+03
|
|
Phonon frequencies in Thz :
|
|
- 1.161836E+01 1.162323E+01 2.846372E+01 3.994513E+01 4.113031E+01
|
|
- 4.113122E+01
|
|
Phonon energies in Kelvin :
|
|
- 5.575929E+02 5.578262E+02 1.366041E+03 1.917061E+03 1.973941E+03
|
|
- 1.973985E+03
|
|
Components of second-order derivatives of the electronic energy, EIGR2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -4.8059793685E+00 0.0000000000E+00
|
|
1 1 2 1 -3.2938725677E+00 5.2149088215E-05
|
|
1 1 3 1 -3.2938582260E+00 2.0742413250E-05
|
|
2 1 1 1 -3.2938725677E+00 -5.2149088215E-05
|
|
2 1 2 1 -4.8060303795E+00 0.0000000000E+00
|
|
2 1 3 1 -3.2938841312E+00 -3.8763018983E-05
|
|
3 1 1 1 -3.2938582260E+00 -2.0742413250E-05
|
|
3 1 2 1 -3.2938841312E+00 3.8763018983E-05
|
|
3 1 3 1 -4.8060019139E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 3.8403092378E-09 0.0000000000E+00
|
|
1 1 2 1 3.8402946883E-09 0.0000000000E+00
|
|
1 1 3 1 3.8403059987E-09 0.0000000000E+00
|
|
2 1 1 1 3.8402946883E-09 0.0000000000E+00
|
|
2 1 2 1 3.8402801389E-09 0.0000000000E+00
|
|
2 1 3 1 3.8402914492E-09 0.0000000000E+00
|
|
3 1 1 1 3.8403059987E-09 0.0000000000E+00
|
|
3 1 2 1 3.8402914492E-09 0.0000000000E+00
|
|
3 1 3 1 3.8403027596E-09 0.0000000000E+00
|
|
|
|
================================================================================
|
|
|
|
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
|
|
Warning : the total shift must be computed through anaddb,
|
|
here, only the contribution of one q point is printed.
|
|
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
|
|
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39271 1.40208
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
|
|
29.91320 37.89256 37.89763 38.15260
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.00624 -0.06460 -0.07732 -0.07997 -0.08094 -0.08094 -0.08094 -0.02971
|
|
-0.00907 0.04576 0.04936 0.01343
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.16976 -1.75778 -2.10397 -2.17601 -2.20259 -2.20259 -2.20259 -0.80847
|
|
-0.24668 1.24521 1.34315 0.36556
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 85 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 85, }
|
|
dimensions: {natom: 2, nkpt: 85, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 824, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 82.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 81.
|
|
|
|
mkfilename : get1den/=0, take file _DEN from output of DATASET 84.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
|
|
- 6.00000 4.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 4.35103316
|
|
--- l ekb(1:nproj) -->
|
|
0 6.431505 0.400560
|
|
1 -4.185684 -0.892924
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file teph_tdep_legacy_4o_DS82_WFK.nc
|
|
|
|
================================================================================
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS85_EIG
|
|
Non-SCF case, kpt 1 ( 1.00000 0.50000 0.50000), residuals and eigenvalues=
|
|
4.10E-15 5.55E-15 7.37E-15 7.24E-15 5.63E-15 1.12E-14 1.15E-14 9.97E-15
|
|
1.36E-14 1.27E-14 2.05E-13 7.35E-14
|
|
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
|
|
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
|
|
Non-SCF case, kpt 2 ( 0.95833 0.50000 0.50000), residuals and eigenvalues=
|
|
5.85E-04 7.49E-04 3.69E-03 6.92E-05 2.02E-03 1.99E-03 1.27E-03 5.72E-04
|
|
1.46E-03 1.42E-03 3.38E-03 7.03E-04
|
|
-1.0152E-01 -5.1067E-02 1.5107E-01 1.5869E-01 5.6435E-01 5.8083E-01
|
|
1.0228E+00 1.0244E+00 1.2498E+00 1.2608E+00 1.5818E+00 1.6033E+00
|
|
prteigrs : nnsclo,ikpt= 1 2 max resid (excl. the buffer)= 3.69167E-03
|
|
Non-SCF case, kpt 3 ( 0.91667 0.50000 0.50000), residuals and eigenvalues=
|
|
1.70E-03 2.09E-03 1.46E-02 1.69E-04 7.91E-03 7.68E-03 3.01E-03 3.28E-04
|
|
5.35E-03 4.85E-03 1.12E-02 2.25E-03
|
|
-1.2294E-01 -2.3437E-02 1.3528E-01 1.6353E-01 5.6804E-01 6.0964E-01
|
|
1.0079E+00 1.0137E+00 1.2307E+00 1.2623E+00 1.5487E+00 1.6212E+00
|
|
prteigrs : nnsclo,ikpt= 1 3 max resid (excl. the buffer)= 1.46253E-02
|
|
Non-SCF case, kpt 4 ( 0.87500 0.50000 0.50000), residuals and eigenvalues=
|
|
3.41E-03 5.34E-03 3.28E-02 4.03E-04 1.79E-02 1.70E-02 7.56E-03 6.06E-04
|
|
1.10E-02 9.84E-03 2.26E-02 4.48E-03
|
|
-1.4137E-01 2.9933E-03 1.1567E-01 1.7150E-01 5.7571E-01 6.5146E-01
|
|
9.8401E-01 9.9561E-01 1.2075E+00 1.2643E+00 1.5103E+00 1.6364E+00
|
|
prteigrs : nnsclo,ikpt= 1 4 max resid (excl. the buffer)= 3.28006E-02
|
|
Non-SCF case, kpt 5 ( 0.83333 0.50000 0.50000), residuals and eigenvalues=
|
|
6.07E-03 9.31E-03 5.83E-02 1.01E-03 3.22E-02 3.02E-02 1.35E-02 1.91E-03
|
|
1.97E-02 1.57E-02 3.60E-02 6.44E-03
|
|
-1.5646E-01 2.0154E-02 1.0379E-01 1.8246E-01 5.8679E-01 7.0293E-01
|
|
9.5280E-01 9.7036E-01 1.1870E+00 1.2669E+00 1.4741E+00 1.6313E+00
|
|
prteigrs : nnsclo,ikpt= 1 5 max resid (excl. the buffer)= 5.83176E-02
|
|
Non-SCF case, kpt 6 ( 0.79167 0.50000 0.50000), residuals and eigenvalues=
|
|
1.73E-02 1.63E-02 1.79E-02 4.21E-02 6.79E-02 8.08E-02 3.18E-02 5.79E-02
|
|
4.84E-02 1.54E-02 4.57E-02 4.22E-02
|
|
-1.6899E-01 1.3962E-02 1.1517E-01 1.9633E-01 6.0095E-01 7.6064E-01
|
|
9.1735E-01 9.3901E-01 1.1639E+00 1.2705E+00 1.4432E+00 1.5950E+00
|
|
prteigrs : nnsclo,ikpt= 1 6 max resid (excl. the buffer)= 8.07777E-02
|
|
Non-SCF case, kpt 7 ( 0.75000 0.50000 0.50000), residuals and eigenvalues=
|
|
1.27E-02 1.12E-02 1.30E-02 3.55E-02 4.33E-02 5.97E-02 1.03E-02 4.08E-02
|
|
4.43E-02 1.20E-02 3.39E-02 3.05E-02
|
|
-1.7818E-01 -7.4232E-03 1.4306E-01 2.1184E-01 6.1745E-01 8.1917E-01
|
|
8.7623E-01 9.0233E-01 1.1479E+00 1.2736E+00 1.4171E+00 1.5365E+00
|
|
prteigrs : nnsclo,ikpt= 1 7 max resid (excl. the buffer)= 5.97452E-02
|
|
Non-SCF case, kpt 8 ( 0.70833 0.50000 0.50000), residuals and eigenvalues=
|
|
8.88E-03 7.29E-03 9.09E-03 2.83E-02 2.50E-02 4.20E-02 5.13E-03 2.71E-02
|
|
2.91E-02 9.11E-03 2.40E-02 2.05E-02
|
|
-1.8424E-01 -3.2446E-02 1.7642E-01 2.2898E-01 6.3621E-01 8.3488E-01
|
|
8.6220E-01 8.7796E-01 1.1375E+00 1.2773E+00 1.3966E+00 1.4765E+00
|
|
prteigrs : nnsclo,ikpt= 1 8 max resid (excl. the buffer)= 4.19876E-02
|
|
Non-SCF case, kpt 9 ( 0.66667 0.50000 0.50000), residuals and eigenvalues=
|
|
5.76E-03 4.45E-03 6.06E-03 2.06E-02 1.28E-02 2.72E-02 3.45E-03 1.70E-02
|
|
1.55E-02 6.56E-03 1.61E-02 1.23E-02
|
|
-1.8734E-01 -5.6682E-02 2.1034E-01 2.4677E-01 6.5630E-01 7.9560E-01
|
|
8.2608E-01 9.2498E-01 1.1365E+00 1.2819E+00 1.3811E+00 1.4232E+00
|
|
prteigrs : nnsclo,ikpt= 1 9 max resid (excl. the buffer)= 2.71716E-02
|
|
Non-SCF case, kpt 10 ( 0.62500 0.50000 0.50000), residuals and eigenvalues=
|
|
3.36E-03 2.41E-03 4.12E-03 1.32E-02 6.16E-03 1.50E-02 3.10E-03 1.01E-02
|
|
6.50E-03 4.44E-03 9.77E-03 6.12E-03
|
|
-1.8783E-01 -7.8248E-02 2.4186E-01 2.6387E-01 6.7624E-01 7.6079E-01
|
|
7.9225E-01 9.5599E-01 1.1492E+00 1.2875E+00 1.3698E+00 1.3816E+00
|
|
prteigrs : nnsclo,ikpt= 1 10 max resid (excl. the buffer)= 1.50197E-02
|
|
Non-SCF case, kpt 11 ( 0.58333 0.50000 0.50000), residuals and eigenvalues=
|
|
1.52E-03 1.04E-03 1.82E-03 5.85E-03 2.72E-03 6.64E-03 1.33E-03 4.26E-03
|
|
2.30E-03 2.10E-03 4.30E-03 1.87E-03
|
|
-1.8639E-01 -9.5778E-02 2.6808E-01 2.7847E-01 6.9362E-01 7.3298E-01
|
|
7.6500E-01 9.6753E-01 1.1723E+00 1.2927E+00 1.3570E+00 1.3621E+00
|
|
prteigrs : nnsclo,ikpt= 1 11 max resid (excl. the buffer)= 6.63775E-03
|
|
Non-SCF case, kpt 12 ( 0.54167 0.50000 0.50000), residuals and eigenvalues=
|
|
3.86E-04 2.51E-04 4.75E-04 1.55E-03 5.48E-04 1.45E-03 5.73E-04 1.07E-03
|
|
3.22E-04 5.54E-04 1.10E-03 3.50E-04
|
|
-1.8429E-01 -1.0765E-01 2.8577E-01 2.8848E-01 7.0503E-01 7.1482E-01
|
|
7.4795E-01 9.6819E-01 1.1923E+00 1.2936E+00 1.3529E+00 1.3576E+00
|
|
prteigrs : nnsclo,ikpt= 1 12 max resid (excl. the buffer)= 1.54784E-03
|
|
Non-SCF case, kpt 13 ( 0.50000 0.50000 0.50000), residuals and eigenvalues=
|
|
3.62E-15 4.70E-15 8.97E-15 1.05E-14 8.35E-15 7.14E-15 9.66E-15 1.57E-14
|
|
1.50E-14 1.03E-14 1.78E-14 2.04E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
Non-SCF case, kpt 14 ( 0.50000 0.53571 0.53571), residuals and eigenvalues=
|
|
9.58E-04 7.23E-04 1.47E-03 8.15E-04 9.28E-04 8.27E-04 9.76E-04 1.12E-03
|
|
6.15E-04 9.06E-04 7.86E-04 1.04E-03
|
|
-1.8895E-01 -1.0312E-01 2.8578E-01 2.9162E-01 7.0812E-01 7.1107E-01
|
|
7.4622E-01 9.6803E-01 1.1934E+00 1.2947E+00 1.3421E+00 1.3626E+00
|
|
prteigrs : nnsclo,ikpt= 1 14 max resid (excl. the buffer)= 1.47113E-03
|
|
Non-SCF case, kpt 15 ( 0.50000 0.57143 0.57143), residuals and eigenvalues=
|
|
3.78E-03 2.89E-03 5.24E-03 2.91E-03 3.03E-03 3.24E-03 3.51E-03 4.03E-03
|
|
2.32E-03 3.37E-03 3.45E-03 4.31E-03
|
|
-2.0083E-01 -8.1846E-02 2.6792E-01 2.9040E-01 7.0600E-01 7.1852E-01
|
|
7.5745E-01 9.6946E-01 1.1775E+00 1.2995E+00 1.3079E+00 1.3824E+00
|
|
prteigrs : nnsclo,ikpt= 1 15 max resid (excl. the buffer)= 5.24045E-03
|
|
Non-SCF case, kpt 16 ( 0.50000 0.60714 0.60714), residuals and eigenvalues=
|
|
8.36E-03 6.53E-03 9.97E-03 5.65E-03 5.78E-03 7.10E-03 6.39E-03 6.48E-03
|
|
4.98E-03 7.13E-03 9.25E-03 9.40E-03
|
|
-2.1309E-01 -5.4007E-02 2.4099E-01 2.8868E-01 7.0190E-01 7.2985E-01
|
|
7.7593E-01 9.6869E-01 1.1580E+00 1.2662E+00 1.3043E+00 1.4160E+00
|
|
prteigrs : nnsclo,ikpt= 1 16 max resid (excl. the buffer)= 9.96755E-03
|
|
Non-SCF case, kpt 17 ( 0.50000 0.64286 0.64286), residuals and eigenvalues=
|
|
1.48E-02 1.17E-02 1.75E-02 1.02E-02 1.14E-02 1.28E-02 1.05E-02 9.47E-03
|
|
9.16E-03 1.34E-02 1.98E-02 1.87E-02
|
|
-2.2345E-01 -2.2121E-02 2.0789E-01 2.8681E-01 6.9708E-01 7.4340E-01
|
|
7.9940E-01 9.6249E-01 1.1398E+00 1.2258E+00 1.3084E+00 1.4626E+00
|
|
prteigrs : nnsclo,ikpt= 1 17 max resid (excl. the buffer)= 1.75121E-02
|
|
Non-SCF case, kpt 18 ( 0.50000 0.67857 0.67857), residuals and eigenvalues=
|
|
2.32E-02 1.86E-02 2.74E-02 1.67E-02 1.94E-02 2.10E-02 1.43E-02 1.33E-02
|
|
1.59E-02 2.28E-02 3.54E-02 3.16E-02
|
|
-2.3107E-01 1.2531E-02 1.7128E-01 2.8518E-01 6.9284E-01 7.5676E-01
|
|
8.2520E-01 9.4971E-01 1.1264E+00 1.1923E+00 1.3119E+00 1.5202E+00
|
|
prteigrs : nnsclo,ikpt= 1 18 max resid (excl. the buffer)= 2.73666E-02
|
|
Non-SCF case, kpt 19 ( 0.50000 0.71429 0.71429), residuals and eigenvalues=
|
|
3.30E-02 2.66E-02 3.89E-02 2.37E-02 2.71E-02 3.14E-02 2.01E-02 1.94E-02
|
|
2.20E-02 3.13E-02 5.37E-02 4.67E-02
|
|
-2.3560E-01 4.8501E-02 1.3396E-01 2.8413E-01 6.9008E-01 7.6677E-01
|
|
8.4972E-01 9.3364E-01 1.1184E+00 1.1701E+00 1.3136E+00 1.5828E+00
|
|
prteigrs : nnsclo,ikpt= 1 19 max resid (excl. the buffer)= 3.89114E-02
|
|
Non-SCF case, kpt 20 ( 0.50000 0.75000 0.75000), residuals and eigenvalues=
|
|
4.48E-02 3.66E-02 5.19E-02 3.25E-02 3.84E-02 4.45E-02 2.11E-02 2.43E-02
|
|
3.51E-02 4.53E-02 7.80E-02 6.08E-02
|
|
-2.3678E-01 7.4331E-02 1.0810E-01 2.8373E-01 6.8919E-01 7.7055E-01
|
|
8.6322E-01 9.2308E-01 1.1161E+00 1.1661E+00 1.3160E+00 1.6327E+00
|
|
prteigrs : nnsclo,ikpt= 1 20 max resid (excl. the buffer)= 5.18580E-02
|
|
Non-SCF case, kpt 21 ( 0.50000 0.78571 0.78571), residuals and eigenvalues=
|
|
1.77E-03 1.23E-02 6.45E-02 1.09E-01 9.79E-02 5.52E-02 5.36E-02 8.93E-02
|
|
2.11E-02 4.08E-02 9.65E-02 3.42E-02
|
|
-2.3608E-01 4.8363E-02 1.3598E-01 2.8407E-01 6.9201E-01 7.6656E-01
|
|
8.4980E-01 9.3409E-01 1.1187E+00 1.1701E+00 1.3137E+00 1.5965E+00
|
|
prteigrs : nnsclo,ikpt= 1 21 max resid (excl. the buffer)= 1.08918E-01
|
|
Non-SCF case, kpt 22 ( 0.50000 0.82143 0.82143), residuals and eigenvalues=
|
|
1.60E-03 8.26E-03 4.74E-02 7.33E-02 6.76E-02 3.75E-02 3.87E-02 6.15E-02
|
|
1.32E-02 2.81E-02 6.42E-02 2.37E-02
|
|
-2.3131E-01 1.2588E-02 1.7231E-01 2.8517E-01 6.9441E-01 7.5651E-01
|
|
8.2512E-01 9.5060E-01 1.1263E+00 1.1924E+00 1.3116E+00 1.5265E+00
|
|
prteigrs : nnsclo,ikpt= 1 22 max resid (excl. the buffer)= 7.33086E-02
|
|
Non-SCF case, kpt 23 ( 0.50000 0.85714 0.85714), residuals and eigenvalues=
|
|
1.43E-03 4.00E-03 2.93E-02 4.94E-02 4.66E-02 2.51E-02 2.56E-02 4.12E-02
|
|
7.02E-03 1.58E-02 1.50E-02 3.91E-02
|
|
-2.2360E-01 -2.2147E-02 2.0843E-01 2.8679E-01 6.9767E-01 7.4333E-01
|
|
7.9939E-01 9.6294E-01 1.1398E+00 1.2258E+00 1.3081E+00 1.4643E+00
|
|
prteigrs : nnsclo,ikpt= 1 23 max resid (excl. the buffer)= 4.94094E-02
|
|
Non-SCF case, kpt 24 ( 0.50000 0.89286 0.89286), residuals and eigenvalues=
|
|
9.00E-04 2.21E-03 1.80E-02 2.63E-02 2.58E-02 1.41E-02 1.44E-02 2.32E-02
|
|
3.52E-03 9.07E-03 8.81E-03 2.09E-02
|
|
-2.1311E-01 -5.3975E-02 2.4118E-01 2.8868E-01 7.0229E-01 7.2980E-01
|
|
7.7592E-01 9.6917E-01 1.1580E+00 1.2663E+00 1.3044E+00 1.4168E+00
|
|
prteigrs : nnsclo,ikpt= 1 24 max resid (excl. the buffer)= 2.62789E-02
|
|
Non-SCF case, kpt 25 ( 0.50000 0.92857 0.92857), residuals and eigenvalues=
|
|
6.54E-04 5.25E-04 7.43E-03 1.25E-02 1.21E-02 6.24E-03 6.42E-03 1.05E-02
|
|
7.38E-04 4.04E-03 3.14E-03 9.42E-03
|
|
-2.0084E-01 -8.1851E-02 2.6797E-01 2.9040E-01 7.0601E-01 7.1851E-01
|
|
7.5745E-01 9.6946E-01 1.1775E+00 1.2995E+00 1.3079E+00 1.3825E+00
|
|
prteigrs : nnsclo,ikpt= 1 25 max resid (excl. the buffer)= 1.24737E-02
|
|
Non-SCF case, kpt 26 ( 0.50000 0.96429 0.96429), residuals and eigenvalues=
|
|
4.41E-04 3.60E-04 2.51E-03 2.71E-03 2.87E-03 1.75E-03 1.79E-03 2.74E-03
|
|
5.03E-04 1.33E-03 1.21E-03 2.12E-03
|
|
-1.8894E-01 -1.0312E-01 2.8578E-01 2.9162E-01 7.0813E-01 7.1107E-01
|
|
7.4622E-01 9.6810E-01 1.1934E+00 1.2947E+00 1.3421E+00 1.3626E+00
|
|
prteigrs : nnsclo,ikpt= 1 26 max resid (excl. the buffer)= 2.87412E-03
|
|
Non-SCF case, kpt 27 ( 0.50000 1.00000 1.00000), residuals and eigenvalues=
|
|
4.46E-15 5.98E-15 1.02E-14 1.12E-14 1.10E-14 1.00E-14 6.12E-15 1.57E-14
|
|
1.27E-14 1.37E-14 2.23E-14 3.85E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
Non-SCF case, kpt 28 ( 0.53571 1.00000 1.03571), residuals and eigenvalues=
|
|
4.41E-04 3.60E-04 2.75E-03 2.47E-03 1.58E-03 3.06E-03 1.79E-03 2.74E-03
|
|
5.03E-04 1.33E-03 2.25E-03 1.01E-03
|
|
-1.8894E-01 -1.0312E-01 2.8578E-01 2.9162E-01 7.0813E-01 7.1107E-01
|
|
7.4622E-01 9.6810E-01 1.1934E+00 1.2947E+00 1.3421E+00 1.3626E+00
|
|
prteigrs : nnsclo,ikpt= 1 28 max resid (excl. the buffer)= 3.05922E-03
|
|
Non-SCF case, kpt 29 ( 0.57143 1.00000 1.07143), residuals and eigenvalues=
|
|
6.54E-04 5.25E-04 1.35E-02 6.37E-03 5.30E-03 1.31E-02 6.42E-03 1.05E-02
|
|
7.38E-04 4.04E-03 1.02E-02 1.82E-03
|
|
-2.0084E-01 -8.1851E-02 2.6797E-01 2.9040E-01 7.0601E-01 7.1851E-01
|
|
7.5745E-01 9.6947E-01 1.1775E+00 1.2995E+00 1.3078E+00 1.3825E+00
|
|
prteigrs : nnsclo,ikpt= 1 29 max resid (excl. the buffer)= 1.35098E-02
|
|
Non-SCF case, kpt 30 ( 0.60714 1.00000 1.10714), residuals and eigenvalues=
|
|
9.00E-04 2.21E-03 2.79E-02 1.62E-02 1.22E-02 2.76E-02 1.44E-02 2.32E-02
|
|
3.52E-03 9.06E-03 2.21E-02 5.17E-03
|
|
-2.1311E-01 -5.3968E-02 2.4120E-01 2.8867E-01 7.0231E-01 7.2981E-01
|
|
7.7592E-01 9.6934E-01 1.1580E+00 1.2660E+00 1.3044E+00 1.4165E+00
|
|
prteigrs : nnsclo,ikpt= 1 30 max resid (excl. the buffer)= 2.79102E-02
|
|
Non-SCF case, kpt 31 ( 0.64286 1.00000 1.14286), residuals and eigenvalues=
|
|
1.43E-03 4.00E-03 5.34E-02 2.50E-02 2.15E-02 5.00E-02 2.56E-02 4.12E-02
|
|
7.02E-03 1.58E-02 4.09E-02 7.65E-03
|
|
-2.2359E-01 -2.2133E-02 2.0849E-01 2.8678E-01 6.9771E-01 7.4331E-01
|
|
7.9939E-01 9.6324E-01 1.1398E+00 1.2254E+00 1.3082E+00 1.4638E+00
|
|
prteigrs : nnsclo,ikpt= 1 31 max resid (excl. the buffer)= 5.34380E-02
|
|
Non-SCF case, kpt 32 ( 0.67857 1.00000 1.17857), residuals and eigenvalues=
|
|
1.60E-03 8.26E-03 7.83E-02 4.15E-02 3.26E-02 7.19E-02 3.87E-02 6.15E-02
|
|
1.32E-02 6.57E-02 1.40E-02 2.36E-02
|
|
-2.3130E-01 1.2642E-02 1.7246E-01 2.8514E-01 6.9456E-01 7.5646E-01
|
|
8.2514E-01 9.5131E-01 1.1263E+00 1.1915E+00 1.3114E+00 1.5249E+00
|
|
prteigrs : nnsclo,ikpt= 1 32 max resid (excl. the buffer)= 7.82717E-02
|
|
Non-SCF case, kpt 33 ( 0.71429 1.00000 1.21429), residuals and eigenvalues=
|
|
1.77E-03 1.23E-02 1.17E-01 5.49E-02 4.82E-02 1.04E-01 5.36E-02 8.93E-02
|
|
2.11E-02 9.86E-02 1.94E-02 3.39E-02
|
|
-2.3606E-01 4.8424E-02 1.3631E-01 2.8404E-01 6.9221E-01 7.6638E-01
|
|
8.4997E-01 9.3500E-01 1.1188E+00 1.1689E+00 1.3133E+00 1.5939E+00
|
|
prteigrs : nnsclo,ikpt= 1 33 max resid (excl. the buffer)= 1.17491E-01
|
|
Non-SCF case, kpt 34 ( 0.75000 1.00000 1.25000), residuals and eigenvalues=
|
|
2.04E-03 2.03E-02 1.52E-01 7.72E-02 6.13E-02 1.27E-01 6.91E-02 1.13E-01
|
|
3.02E-02 1.40E-01 2.97E-02 4.90E-02
|
|
-2.3751E-01 7.4898E-02 1.1251E-01 2.8371E-01 6.9333E-01 7.7005E-01
|
|
8.6444E-01 9.2505E-01 1.1167E+00 1.1609E+00 1.3162E+00 1.6680E+00
|
|
prteigrs : nnsclo,ikpt= 1 34 max resid (excl. the buffer)= 1.51573E-01
|
|
Non-SCF case, kpt 35 ( 0.77500 0.97500 1.25000), residuals and eigenvalues=
|
|
1.97E-03 2.72E-02 1.64E-01 8.45E-02 6.13E-02 1.32E-01 7.19E-02 1.13E-01
|
|
4.02E-02 1.74E-01 3.77E-02 6.17E-02
|
|
-2.5216E-01 7.8735E-02 1.4166E-01 2.9196E-01 7.0491E-01 7.4946E-01
|
|
8.4737E-01 9.2004E-01 1.1359E+00 1.1591E+00 1.3154E+00 1.7015E+00
|
|
prteigrs : nnsclo,ikpt= 1 35 max resid (excl. the buffer)= 1.74121E-01
|
|
Non-SCF case, kpt 36 ( 0.80000 0.95000 1.25000), residuals and eigenvalues=
|
|
2.11E-03 3.64E-02 1.76E-01 9.33E-02 6.26E-02 1.39E-01 7.33E-02 1.12E-01
|
|
4.85E-02 2.07E-01 4.99E-02 7.39E-02
|
|
-2.6364E-01 7.5374E-02 1.8309E-01 2.9605E-01 7.1376E-01 7.2853E-01
|
|
8.3762E-01 9.1418E-01 1.1519E+00 1.1780E+00 1.3221E+00 1.6810E+00
|
|
prteigrs : nnsclo,ikpt= 1 36 max resid (excl. the buffer)= 2.07294E-01
|
|
Non-SCF case, kpt 37 ( 0.82500 0.92500 1.25000), residuals and eigenvalues=
|
|
1.70E-03 4.12E-02 2.01E-01 9.88E-02 7.83E-02 1.53E-01 7.89E-02 1.28E-01
|
|
5.67E-02 2.10E-01 5.97E-02 6.55E-02
|
|
-2.7198E-01 7.4186E-02 2.2585E-01 2.9591E-01 6.9071E-01 7.4314E-01
|
|
8.4742E-01 9.0667E-01 1.1641E+00 1.2150E+00 1.3253E+00 1.5744E+00
|
|
prteigrs : nnsclo,ikpt= 1 37 max resid (excl. the buffer)= 2.09691E-01
|
|
Non-SCF case, kpt 38 ( 0.85000 0.90000 1.25000), residuals and eigenvalues=
|
|
2.81E-03 1.19E-01 1.67E-01 7.58E-02 1.48E-01 1.26E-01 4.81E-02 1.05E-01
|
|
5.55E-02 7.98E-02 6.59E-02 4.68E-02
|
|
-2.7704E-01 5.7359E-02 2.4634E-01 2.9555E-01 6.7091E-01 7.6163E-01
|
|
7.9670E-01 9.0157E-01 1.1693E+00 1.2156E+00 1.3434E+00 1.4325E+00
|
|
prteigrs : nnsclo,ikpt= 1 38 max resid (excl. the buffer)= 1.67459E-01
|
|
Non-SCF case, kpt 39 ( 0.87500 0.87500 1.25000), residuals and eigenvalues=
|
|
2.72E-03 1.18E-01 1.66E-01 7.30E-02 1.43E-01 1.25E-01 4.63E-02 1.02E-01
|
|
5.50E-02 7.27E-02 6.26E-02 4.63E-02
|
|
-2.7873E-01 5.5826E-02 2.6392E-01 2.8636E-01 6.6285E-01 7.7613E-01
|
|
7.8345E-01 8.9873E-01 1.1714E+00 1.2212E+00 1.3704E+00 1.3924E+00
|
|
prteigrs : nnsclo,ikpt= 1 39 max resid (excl. the buffer)= 1.66371E-01
|
|
Non-SCF case, kpt 40 ( 0.88889 0.88889 1.22222), residuals and eigenvalues=
|
|
1.86E-03 9.12E-02 1.31E-01 6.52E-02 1.15E-01 9.84E-02 4.22E-02 7.50E-02
|
|
4.80E-02 5.23E-02 6.10E-02 4.05E-02
|
|
-3.0513E-01 9.8611E-02 2.7528E-01 3.0509E-01 6.5720E-01 7.6133E-01
|
|
7.6576E-01 9.0100E-01 1.1715E+00 1.1934E+00 1.3431E+00 1.3899E+00
|
|
prteigrs : nnsclo,ikpt= 1 40 max resid (excl. the buffer)= 1.30796E-01
|
|
Non-SCF case, kpt 41 ( 0.90278 0.90278 1.19444), residuals and eigenvalues=
|
|
9.77E-04 6.90E-02 1.02E-01 4.96E-02 8.99E-02 6.94E-02 3.44E-02 5.87E-02
|
|
3.97E-02 4.08E-02 5.48E-02 3.06E-02
|
|
-3.2870E-01 1.4250E-01 2.8907E-01 3.2373E-01 6.4964E-01 7.4384E-01
|
|
7.4606E-01 9.0943E-01 1.1676E+00 1.1727E+00 1.3201E+00 1.3862E+00
|
|
prteigrs : nnsclo,ikpt= 1 41 max resid (excl. the buffer)= 1.01703E-01
|
|
Non-SCF case, kpt 42 ( 0.91667 0.91667 1.16667), residuals and eigenvalues=
|
|
6.15E-04 4.96E-02 7.42E-02 4.01E-02 6.60E-02 5.16E-02 2.85E-02 4.12E-02
|
|
3.12E-02 2.66E-02 4.88E-02 2.53E-02
|
|
-3.4926E-01 1.8824E-01 3.0540E-01 3.4066E-01 6.4080E-01 7.2316E-01
|
|
7.2561E-01 9.1852E-01 1.1588E+00 1.1646E+00 1.3049E+00 1.3832E+00
|
|
prteigrs : nnsclo,ikpt= 1 42 max resid (excl. the buffer)= 7.42489E-02
|
|
Non-SCF case, kpt 43 ( 0.93056 0.93056 1.13889), residuals and eigenvalues=
|
|
2.85E-04 3.36E-02 5.28E-02 2.76E-02 4.58E-02 3.28E-02 2.08E-02 3.01E-02
|
|
2.27E-02 1.86E-02 3.91E-02 1.83E-02
|
|
-3.6676E-01 2.3401E-01 3.2361E-01 3.5670E-01 6.3141E-01 6.9949E-01
|
|
7.0310E-01 9.2611E-01 1.1482E+00 1.1697E+00 1.2988E+00 1.3816E+00
|
|
prteigrs : nnsclo,ikpt= 1 43 max resid (excl. the buffer)= 5.27575E-02
|
|
Non-SCF case, kpt 44 ( 0.94444 0.94444 1.11111), residuals and eigenvalues=
|
|
1.54E-04 2.12E-02 3.37E-02 1.90E-02 2.91E-02 2.23E-02 1.46E-02 1.87E-02
|
|
1.52E-02 1.03E-02 3.00E-02 1.49E-02
|
|
-3.8113E-01 2.7948E-01 3.4320E-01 3.7063E-01 6.2245E-01 6.7391E-01
|
|
6.7934E-01 9.2807E-01 1.1353E+00 1.1915E+00 1.3020E+00 1.3840E+00
|
|
prteigrs : nnsclo,ikpt= 1 44 max resid (excl. the buffer)= 3.36699E-02
|
|
Non-SCF case, kpt 45 ( 0.95833 0.95833 1.08333), residuals and eigenvalues=
|
|
6.27E-05 1.18E-02 1.97E-02 1.07E-02 1.63E-02 1.18E-02 8.71E-03 1.05E-02
|
|
9.21E-03 6.03E-03 2.00E-02 1.21E-02
|
|
-3.9235E-01 3.2248E-01 3.6294E-01 3.8261E-01 6.1445E-01 6.4831E-01
|
|
6.5427E-01 9.2646E-01 1.1218E+00 1.2288E+00 1.3142E+00 1.3897E+00
|
|
prteigrs : nnsclo,ikpt= 1 45 max resid (excl. the buffer)= 1.96948E-02
|
|
Non-SCF case, kpt 46 ( 0.97222 0.97222 1.05556), residuals and eigenvalues=
|
|
2.19E-05 5.08E-03 8.83E-03 4.91E-03 7.07E-03 6.03E-03 4.06E-03 4.64E-03
|
|
4.16E-03 2.19E-03 1.11E-02 1.47E-02
|
|
-4.0038E-01 3.6055E-01 3.8100E-01 3.9165E-01 6.0815E-01 6.2538E-01
|
|
6.3004E-01 9.2314E-01 1.1101E+00 1.2780E+00 1.3346E+00 1.3973E+00
|
|
prteigrs : nnsclo,ikpt= 1 46 max resid (excl. the buffer)= 8.82521E-03
|
|
Non-SCF case, kpt 47 ( 0.98611 0.98611 1.02778), residuals and eigenvalues=
|
|
8.10E-06 1.83E-03 2.64E-03 1.57E-03 1.74E-03 2.25E-03 1.58E-03 1.45E-03
|
|
1.37E-03 9.78E-04 3.74E-03 2.09E-02
|
|
-4.0520E-01 3.8862E-01 3.9436E-01 3.9743E-01 6.0405E-01 6.0880E-01
|
|
6.1059E-01 9.2033E-01 1.1021E+00 1.3357E+00 1.3624E+00 1.4038E+00
|
|
prteigrs : nnsclo,ikpt= 1 47 max resid (excl. the buffer)= 2.64087E-03
|
|
Non-SCF case, kpt 48 ( 1.00000 1.00000 1.00000), residuals and eigenvalues=
|
|
2.36E-15 7.49E-15 1.62E-14 8.30E-15 1.61E-14 1.28E-14 8.27E-15 1.03E-14
|
|
1.28E-14 9.29E-09 9.77E-07 3.31E-14
|
|
-4.0681E-01 3.9943E-01 3.9943E-01 3.9943E-01 6.0260E-01 6.0260E-01
|
|
6.0260E-01 9.1923E-01 1.0993E+00 1.3925E+00 1.3925E+00 1.4021E+00
|
|
Non-SCF case, kpt 49 ( 0.97500 1.00000 1.02500), residuals and eigenvalues=
|
|
3.14E-06 7.81E-04 1.34E-03 7.54E-04 9.41E-04 1.22E-03 5.03E-04 6.34E-04
|
|
6.27E-04 4.46E-04 1.91E-03 5.65E-03
|
|
-4.0507E-01 3.8895E-01 3.9170E-01 3.9835E-01 6.0439E-01 6.0872E-01
|
|
6.1151E-01 9.2015E-01 1.1023E+00 1.3330E+00 1.3580E+00 1.4087E+00
|
|
prteigrs : nnsclo,ikpt= 1 49 max resid (excl. the buffer)= 1.33768E-03
|
|
Non-SCF case, kpt 50 ( 0.95000 1.00000 1.05000), residuals and eigenvalues=
|
|
1.80E-05 2.73E-03 5.55E-03 2.84E-03 3.55E-03 4.64E-03 2.05E-03 2.83E-03
|
|
2.52E-03 4.12E-03 7.87E-03 7.24E-03
|
|
-3.9986E-01 3.6234E-01 3.7105E-01 3.9507E-01 6.0971E-01 6.2466E-01
|
|
6.3318E-01 9.2246E-01 1.1109E+00 1.2768E+00 1.3193E+00 1.4248E+00
|
|
prteigrs : nnsclo,ikpt= 1 50 max resid (excl. the buffer)= 5.55300E-03
|
|
Non-SCF case, kpt 51 ( 0.92500 1.00000 1.07500), residuals and eigenvalues=
|
|
4.25E-05 5.54E-03 1.16E-02 6.78E-03 3.85E-03 1.39E-02 3.75E-03 5.77E-03
|
|
5.01E-03 9.75E-03 1.69E-02 1.18E-02
|
|
-3.9119E-01 3.2734E-01 3.4218E-01 3.8946E-01 6.1856E-01 6.4628E-01
|
|
6.5951E-01 9.2489E-01 1.1235E+00 1.2292E+00 1.2859E+00 1.4483E+00
|
|
prteigrs : nnsclo,ikpt= 1 51 max resid (excl. the buffer)= 1.38624E-02
|
|
Non-SCF case, kpt 52 ( 0.90000 1.00000 1.10000), residuals and eigenvalues=
|
|
7.97E-05 7.81E-03 2.09E-02 1.17E-02 8.22E-03 2.09E-02 6.92E-03 1.11E-02
|
|
8.30E-03 2.61E-02 2.58E-02 1.84E-02
|
|
-3.7908E-01 2.8892E-01 3.0883E-01 3.8133E-01 6.3084E-01 6.7135E-01
|
|
6.8428E-01 9.2545E-01 1.1380E+00 1.1906E+00 1.2629E+00 1.4787E+00
|
|
prteigrs : nnsclo,ikpt= 1 52 max resid (excl. the buffer)= 2.61289E-02
|
|
Non-SCF case, kpt 53 ( 0.87500 1.00000 1.12500), residuals and eigenvalues=
|
|
1.48E-04 1.02E-02 3.39E-02 1.81E-02 1.29E-02 3.05E-02 1.28E-02 1.89E-02
|
|
1.28E-02 4.65E-02 3.09E-02 2.48E-02
|
|
-3.6357E-01 2.4969E-01 2.7348E-01 3.7054E-01 6.4650E-01 6.9847E-01
|
|
7.0432E-01 9.2274E-01 1.1519E+00 1.1617E+00 1.2535E+00 1.5134E+00
|
|
prteigrs : nnsclo,ikpt= 1 53 max resid (excl. the buffer)= 4.64694E-02
|
|
Non-SCF case, kpt 54 ( 0.85000 1.00000 1.15000), residuals and eigenvalues=
|
|
2.75E-04 1.25E-02 5.13E-02 2.53E-02 2.06E-02 4.23E-02 2.05E-02 3.03E-02
|
|
1.98E-02 6.79E-02 3.77E-02 3.03E-02
|
|
-3.4471E-01 2.1105E-01 2.3774E-01 3.5709E-01 6.6542E-01 7.1740E-01
|
|
7.2737E-01 9.1754E-01 1.1426E+00 1.1627E+00 1.2571E+00 1.5508E+00
|
|
prteigrs : nnsclo,ikpt= 1 54 max resid (excl. the buffer)= 6.79026E-02
|
|
Non-SCF case, kpt 55 ( 0.82500 1.00000 1.17500), residuals and eigenvalues=
|
|
5.08E-04 1.46E-02 7.29E-02 3.42E-02 2.91E-02 5.86E-02 3.09E-02 4.61E-02
|
|
2.67E-02 9.18E-02 1.88E-02 3.54E-02
|
|
-3.2256E-01 1.7385E-01 2.0283E-01 3.4120E-01 6.8745E-01 7.2229E-01
|
|
7.5807E-01 9.1290E-01 1.1333E+00 1.1677E+00 1.2697E+00 1.5889E+00
|
|
prteigrs : nnsclo,ikpt= 1 55 max resid (excl. the buffer)= 9.18436E-02
|
|
Non-SCF case, kpt 56 ( 0.80000 1.00000 1.20000), residuals and eigenvalues=
|
|
1.08E-03 1.89E-02 9.04E-02 4.98E-02 3.28E-02 7.68E-02 4.15E-02 5.83E-02
|
|
2.88E-02 1.13E-01 2.58E-02 4.56E-02
|
|
-2.9719E-01 1.3847E-01 1.6990E-01 3.2324E-01 7.1241E-01 7.1882E-01
|
|
7.9069E-01 9.1183E-01 1.1336E+00 1.1634E+00 1.2874E+00 1.6247E+00
|
|
prteigrs : nnsclo,ikpt= 1 56 max resid (excl. the buffer)= 1.13305E-01
|
|
Non-SCF case, kpt 57 ( 0.77500 1.00000 1.22500), residuals and eigenvalues=
|
|
1.24E-03 1.99E-02 1.19E-01 6.27E-02 4.58E-02 9.86E-02 5.38E-02 8.38E-02
|
|
3.19E-02 1.30E-01 2.78E-02 4.73E-02
|
|
-2.6878E-01 1.0544E-01 1.3956E-01 3.0386E-01 7.0829E-01 7.4005E-01
|
|
8.2583E-01 9.1601E-01 1.1430E+00 1.1471E+00 1.3042E+00 1.6520E+00
|
|
prteigrs : nnsclo,ikpt= 1 57 max resid (excl. the buffer)= 1.29849E-01
|
|
Non-SCF case, kpt 58 ( 0.75000 1.00000 1.25000), residuals and eigenvalues=
|
|
2.04E-03 2.03E-02 1.52E-01 7.72E-02 6.13E-02 1.27E-01 6.91E-02 1.13E-01
|
|
3.02E-02 1.40E-01 2.97E-02 4.90E-02
|
|
-2.3751E-01 7.4898E-02 1.1251E-01 2.8371E-01 6.9333E-01 7.7005E-01
|
|
8.6444E-01 9.2505E-01 1.1167E+00 1.1609E+00 1.3162E+00 1.6680E+00
|
|
prteigrs : nnsclo,ikpt= 1 58 max resid (excl. the buffer)= 1.51573E-01
|
|
Non-SCF case, kpt 59 ( 0.78571 1.00000 1.28571), residuals and eigenvalues=
|
|
2.86E-03 3.21E-02 1.89E-01 1.02E-01 7.27E-02 1.48E-01 8.38E-02 1.32E-01
|
|
4.35E-02 1.88E-01 4.34E-02 6.84E-02
|
|
-2.3561E-01 5.6258E-02 1.4042E-01 2.8424E-01 6.9621E-01 7.6644E-01
|
|
8.6221E-01 9.3393E-01 1.1217E+00 1.1690E+00 1.3220E+00 1.7076E+00
|
|
prteigrs : nnsclo,ikpt= 1 59 max resid (excl. the buffer)= 1.88781E-01
|
|
Non-SCF case, kpt 60 ( 0.82143 1.00000 1.32143), residuals and eigenvalues=
|
|
3.79E-03 6.71E-02 1.23E-01 2.11E-01 1.76E-01 1.15E-01 6.47E-02 2.04E-01
|
|
5.67E-02 2.53E-02 1.16E-01 6.80E-02
|
|
-2.3058E-01 1.5773E-02 1.8131E-01 3.1123E-01 7.1487E-01 7.8639E-01
|
|
8.3347E-01 9.5990E-01 1.1281E+00 1.1988E+00 1.3453E+00 1.5317E+00
|
|
prteigrs : nnsclo,ikpt= 1 60 max resid (excl. the buffer)= 2.11093E-01
|
|
Non-SCF case, kpt 61 ( 0.85714 1.00000 1.35714), residuals and eigenvalues=
|
|
3.72E-03 1.37E-01 1.66E-01 8.85E-02 1.73E-01 5.37E-02 1.46E-01 1.32E-01
|
|
1.43E-01 4.43E-02 5.19E-02 6.01E-02
|
|
-2.2296E-01 -1.8950E-02 2.1292E-01 2.9344E-01 7.1161E-01 7.4461E-01
|
|
8.0656E-01 9.6345E-01 1.1471E+00 1.2281E+00 1.3182E+00 1.4747E+00
|
|
prteigrs : nnsclo,ikpt= 1 61 max resid (excl. the buffer)= 1.72936E-01
|
|
Non-SCF case, kpt 62 ( 0.89286 1.00000 1.39286), residuals and eigenvalues=
|
|
4.06E-03 1.35E-01 1.61E-01 6.70E-02 1.59E-01 4.61E-02 1.41E-01 1.20E-01
|
|
1.22E-01 4.26E-02 4.16E-02 5.59E-02
|
|
-2.1258E-01 -5.1540E-02 2.4476E-01 2.9596E-01 7.1505E-01 7.3203E-01
|
|
7.8179E-01 9.7054E-01 1.1647E+00 1.2687E+00 1.3099E+00 1.4271E+00
|
|
prteigrs : nnsclo,ikpt= 1 62 max resid (excl. the buffer)= 1.60725E-01
|
|
Non-SCF case, kpt 63 ( 0.92857 1.00000 1.42857), residuals and eigenvalues=
|
|
5.29E-03 1.36E-01 1.54E-01 4.98E-02 4.13E-02 1.49E-01 1.32E-01 1.09E-01
|
|
1.09E-01 4.34E-02 3.95E-02 4.60E-02
|
|
-2.0028E-01 -7.9559E-02 2.7052E-01 2.9860E-01 7.1942E-01 7.2259E-01
|
|
7.6303E-01 9.7397E-01 1.1831E+00 1.3016E+00 1.3121E+00 1.3930E+00
|
|
prteigrs : nnsclo,ikpt= 1 63 max resid (excl. the buffer)= 1.54403E-01
|
|
Non-SCF case, kpt 64 ( 0.96429 1.00000 1.46429), residuals and eigenvalues=
|
|
6.05E-03 1.36E-01 1.51E-01 4.33E-02 3.31E-02 1.42E-01 1.31E-01 1.02E-01
|
|
9.43E-02 4.11E-02 3.70E-02 4.23E-02
|
|
-1.8786E-01 -1.0095E-01 2.8681E-01 2.9894E-01 7.1718E-01 7.2099E-01
|
|
7.5028E-01 9.7292E-01 1.1978E+00 1.2958E+00 1.3467E+00 1.3724E+00
|
|
prteigrs : nnsclo,ikpt= 1 64 max resid (excl. the buffer)= 1.50766E-01
|
|
Non-SCF case, kpt 65 ( 1.00000 1.00000 1.50000), residuals and eigenvalues=
|
|
8.20E-03 1.39E-01 1.48E-01 3.44E-02 3.27E-02 1.37E-01 1.25E-01 9.50E-02
|
|
4.20E-02 9.21E-02 4.02E-02 3.91E-02
|
|
-1.8158E-01 -1.1029E-01 2.9251E-01 2.9939E-01 7.1659E-01 7.2057E-01
|
|
7.4627E-01 9.7413E-01 1.2029E+00 1.2932E+00 1.3609E+00 1.3673E+00
|
|
prteigrs : nnsclo,ikpt= 1 65 max resid (excl. the buffer)= 1.47640E-01
|
|
Non-SCF case, kpt 66 ( 0.97500 0.97500 1.45000), residuals and eigenvalues=
|
|
5.59E-03 1.34E-01 1.51E-01 4.09E-02 3.19E-02 1.40E-01 1.31E-01 1.01E-01
|
|
9.42E-02 4.21E-02 3.63E-02 4.35E-02
|
|
-1.9429E-01 -9.5243E-02 2.9090E-01 2.9946E-01 7.1489E-01 7.2077E-01
|
|
7.4714E-01 9.7240E-01 1.1982E+00 1.2965E+00 1.3476E+00 1.3637E+00
|
|
prteigrs : nnsclo,ikpt= 1 66 max resid (excl. the buffer)= 1.51356E-01
|
|
Non-SCF case, kpt 67 ( 0.95000 0.95000 1.40000), residuals and eigenvalues=
|
|
3.90E-03 1.29E-01 1.56E-01 4.83E-02 1.43E-01 3.12E-02 1.41E-01 1.05E-01
|
|
9.20E-02 4.31E-02 3.42E-02 5.29E-02
|
|
-2.1685E-01 -6.4690E-02 2.8643E-01 2.9720E-01 7.0642E-01 7.2792E-01
|
|
7.5071E-01 9.6803E-01 1.1848E+00 1.2953E+00 1.3286E+00 1.3605E+00
|
|
prteigrs : nnsclo,ikpt= 1 67 max resid (excl. the buffer)= 1.56497E-01
|
|
Non-SCF case, kpt 68 ( 0.92500 0.92500 1.35000), residuals and eigenvalues=
|
|
2.88E-03 1.25E-01 1.60E-01 5.64E-02 1.44E-01 3.37E-02 1.42E-01 1.06E-01
|
|
8.65E-02 4.61E-02 3.77E-02 5.46E-02
|
|
-2.3976E-01 -2.7537E-02 2.7983E-01 2.9409E-01 6.9497E-01 7.4079E-01
|
|
7.5892E-01 9.5684E-01 1.1715E+00 1.2692E+00 1.3396E+00 1.3593E+00
|
|
prteigrs : nnsclo,ikpt= 1 68 max resid (excl. the buffer)= 1.60094E-01
|
|
Non-SCF case, kpt 69 ( 0.90000 0.90000 1.30000), residuals and eigenvalues=
|
|
2.32E-03 1.21E-01 1.63E-01 6.48E-02 1.44E-01 3.97E-02 1.31E-01 1.05E-01
|
|
8.02E-02 5.09E-02 4.79E-02 4.46E-02
|
|
-2.6063E-01 1.3123E-02 2.7202E-01 2.9079E-01 6.8151E-01 7.5754E-01
|
|
7.7014E-01 9.3402E-01 1.1664E+00 1.2430E+00 1.3620E+00 1.3628E+00
|
|
prteigrs : nnsclo,ikpt= 1 69 max resid (excl. the buffer)= 1.62640E-01
|
|
Non-SCF case, kpt 70 ( 0.87500 0.87500 1.25000), residuals and eigenvalues=
|
|
2.72E-03 1.18E-01 1.66E-01 7.30E-02 1.43E-01 1.25E-01 4.63E-02 1.02E-01
|
|
5.50E-02 7.27E-02 6.26E-02 4.63E-02
|
|
-2.7873E-01 5.5826E-02 2.6392E-01 2.8636E-01 6.6285E-01 7.7613E-01
|
|
7.8345E-01 8.9873E-01 1.1714E+00 1.2212E+00 1.3704E+00 1.3924E+00
|
|
prteigrs : nnsclo,ikpt= 1 70 max resid (excl. the buffer)= 1.66371E-01
|
|
Non-SCF case, kpt 71 ( 0.85000 0.85000 1.20000), residuals and eigenvalues=
|
|
1.77E-03 5.95E-02 1.91E-01 1.15E-01 8.67E-02 1.54E-01 6.31E-02 1.06E-01
|
|
6.31E-02 2.04E-01 1.46E-01 8.21E-02
|
|
-2.9366E-01 1.1358E-01 2.7038E-01 2.7746E-01 6.3719E-01 7.9609E-01
|
|
8.1516E-01 8.5924E-01 1.1814E+00 1.2291E+00 1.4012E+00 1.4944E+00
|
|
prteigrs : nnsclo,ikpt= 1 71 max resid (excl. the buffer)= 2.04423E-01
|
|
Non-SCF case, kpt 72 ( 0.82500 0.82500 1.15000), residuals and eigenvalues=
|
|
1.86E-03 4.98E-02 1.60E-01 1.07E-01 8.45E-02 1.32E-01 5.51E-02 9.15E-02
|
|
5.90E-02 1.78E-01 1.84E-01 8.62E-02
|
|
-3.0547E-01 1.4806E-01 2.5588E-01 2.7259E-01 6.1310E-01 8.1033E-01
|
|
8.1784E-01 8.2935E-01 1.1889E+00 1.2172E+00 1.4243E+00 1.6233E+00
|
|
prteigrs : nnsclo,ikpt= 1 72 max resid (excl. the buffer)= 1.78198E-01
|
|
Non-SCF case, kpt 73 ( 0.80000 0.80000 1.10000), residuals and eigenvalues=
|
|
1.40E-03 4.28E-02 1.35E-01 1.05E-01 8.66E-02 1.13E-01 4.91E-02 8.07E-02
|
|
5.64E-02 1.50E-01 1.89E-01 1.05E-01
|
|
-3.1393E-01 1.8343E-01 2.4831E-01 2.6438E-01 5.8876E-01 7.9578E-01
|
|
8.2224E-01 8.2386E-01 1.1778E+00 1.2041E+00 1.4584E+00 1.6866E+00
|
|
prteigrs : nnsclo,ikpt= 1 73 max resid (excl. the buffer)= 1.49613E-01
|
|
Non-SCF case, kpt 74 ( 0.77500 0.77500 1.05000), residuals and eigenvalues=
|
|
1.17E-03 3.86E-02 1.15E-01 1.08E-01 9.28E-02 9.62E-02 4.55E-02 7.42E-02
|
|
5.50E-02 1.29E-01 1.83E-01 9.88E-02
|
|
-3.1902E-01 2.1461E-01 2.4486E-01 2.5410E-01 5.6911E-01 7.7783E-01
|
|
8.2924E-01 8.3012E-01 1.1644E+00 1.2077E+00 1.5010E+00 1.6447E+00
|
|
prteigrs : nnsclo,ikpt= 1 74 max resid (excl. the buffer)= 1.29367E-01
|
|
Non-SCF case, kpt 75 ( 0.75000 0.75000 1.00000), residuals and eigenvalues=
|
|
1.10E-03 3.72E-02 1.02E-01 1.17E-01 1.03E-01 8.35E-02 4.42E-02 7.20E-02
|
|
5.45E-02 1.20E-01 1.85E-01 9.64E-02
|
|
-3.2072E-01 2.3581E-01 2.4066E-01 2.4435E-01 5.6155E-01 7.7267E-01
|
|
8.3177E-01 8.3260E-01 1.1610E+00 1.2093E+00 1.5286E+00 1.6108E+00
|
|
prteigrs : nnsclo,ikpt= 1 75 max resid (excl. the buffer)= 1.20003E-01
|
|
Non-SCF case, kpt 76 ( 0.72500 0.72500 0.95000), residuals and eigenvalues=
|
|
1.17E-03 3.86E-02 9.44E-02 1.31E-01 1.16E-01 7.53E-02 4.54E-02 7.42E-02
|
|
5.47E-02 1.22E-01 1.96E-01 9.91E-02
|
|
-3.1902E-01 2.1428E-01 2.4464E-01 2.5465E-01 5.6929E-01 7.7794E-01
|
|
8.2924E-01 8.3003E-01 1.1630E+00 1.2077E+00 1.5008E+00 1.6484E+00
|
|
prteigrs : nnsclo,ikpt= 1 76 max resid (excl. the buffer)= 1.31145E-01
|
|
Non-SCF case, kpt 77 ( 0.70000 0.70000 0.90000), residuals and eigenvalues=
|
|
1.40E-03 4.28E-02 9.33E-02 1.51E-01 1.32E-01 7.17E-02 4.90E-02 8.07E-02
|
|
5.58E-02 1.36E-01 2.13E-01 1.07E-01
|
|
-3.1394E-01 1.8261E-01 2.4788E-01 2.6505E-01 5.8902E-01 7.9497E-01
|
|
8.2198E-01 8.2338E-01 1.1736E+00 1.2036E+00 1.4598E+00 1.7011E+00
|
|
prteigrs : nnsclo,ikpt= 1 77 max resid (excl. the buffer)= 1.50507E-01
|
|
Non-SCF case, kpt 78 ( 0.67500 0.67500 0.85000), residuals and eigenvalues=
|
|
8.13E-02 6.76E-02 2.34E-02 2.24E-02 1.24E-02 2.52E-03 3.03E-02 5.44E-02
|
|
6.25E-02 3.46E-02 1.50E-02 5.37E-02
|
|
-3.0432E-01 1.4103E-01 2.5562E-01 2.6945E-01 6.1034E-01 8.0805E-01
|
|
8.0859E-01 8.2295E-01 1.1789E+00 1.1937E+00 1.4092E+00 1.4676E+00
|
|
prteigrs : nnsclo,ikpt= 1 78 max resid (excl. the buffer)= 8.13238E-02
|
|
Non-SCF case, kpt 79 ( 0.65000 0.65000 0.80000), residuals and eigenvalues=
|
|
6.02E-02 4.96E-02 2.04E-02 1.35E-02 9.20E-03 1.29E-03 2.26E-02 3.28E-02
|
|
4.34E-02 2.72E-02 8.86E-03 3.39E-02
|
|
-2.9307E-01 9.8321E-02 2.6002E-01 2.7432E-01 6.3394E-01 7.9132E-01
|
|
7.9647E-01 8.5579E-01 1.1797E+00 1.1950E+00 1.3851E+00 1.4254E+00
|
|
prteigrs : nnsclo,ikpt= 1 79 max resid (excl. the buffer)= 6.01760E-02
|
|
Non-SCF case, kpt 80 ( 0.62500 0.62500 0.75000), residuals and eigenvalues=
|
|
4.17E-02 3.47E-02 1.21E-02 1.10E-02 6.19E-03 9.18E-04 1.61E-02 2.24E-02
|
|
3.34E-02 2.07E-02 7.94E-03 2.55E-02
|
|
-2.7856E-01 5.4690E-02 2.6599E-01 2.7896E-01 6.5509E-01 7.7265E-01
|
|
7.8198E-01 8.9483E-01 1.1698E+00 1.2121E+00 1.3692E+00 1.3902E+00
|
|
prteigrs : nnsclo,ikpt= 1 80 max resid (excl. the buffer)= 4.16798E-02
|
|
Non-SCF case, kpt 81 ( 0.60000 0.60000 0.70000), residuals and eigenvalues=
|
|
2.67E-02 2.23E-02 6.18E-03 9.52E-03 4.37E-03 1.56E-03 1.08E-02 1.29E-02
|
|
2.17E-02 1.45E-02 7.12E-03 1.64E-02
|
|
-2.6072E-01 1.1907E-02 2.7288E-01 2.8317E-01 6.7315E-01 7.5349E-01
|
|
7.6834E-01 9.3084E-01 1.1647E+00 1.2344E+00 1.3600E+00 1.3617E+00
|
|
prteigrs : nnsclo,ikpt= 1 81 max resid (excl. the buffer)= 2.67340E-02
|
|
Non-SCF case, kpt 82 ( 0.57500 0.57500 0.65000), residuals and eigenvalues=
|
|
1.52E-02 1.25E-02 5.15E-03 3.33E-03 2.10E-03 1.54E-04 6.39E-03 5.47E-03
|
|
1.07E-02 8.81E-03 2.87E-03 7.20E-03
|
|
-2.3996E-01 -2.8831E-02 2.7998E-01 2.8672E-01 6.8805E-01 7.3561E-01
|
|
7.5687E-01 9.5493E-01 1.1693E+00 1.2621E+00 1.3391E+00 1.3560E+00
|
|
prteigrs : nnsclo,ikpt= 1 82 max resid (excl. the buffer)= 1.52254E-02
|
|
Non-SCF case, kpt 83 ( 0.55000 0.55000 0.60000), residuals and eigenvalues=
|
|
6.79E-03 5.58E-03 1.45E-03 2.47E-03 5.66E-04 4.34E-04 2.86E-03 2.19E-03
|
|
4.59E-03 4.03E-03 2.01E-03 2.54E-03
|
|
-2.1719E-01 -6.6201E-02 2.8619E-01 2.8958E-01 6.9937E-01 7.2118E-01
|
|
7.4860E-01 9.6540E-01 1.1818E+00 1.2903E+00 1.3271E+00 1.3552E+00
|
|
prteigrs : nnsclo,ikpt= 1 83 max resid (excl. the buffer)= 6.78613E-03
|
|
Non-SCF case, kpt 84 ( 0.52500 0.52500 0.55000), residuals and eigenvalues=
|
|
1.75E-03 1.40E-03 1.71E-03 2.38E-04 8.31E-04 1.20E-04 1.18E-03 9.55E-04
|
|
1.08E-03 1.27E-03 4.53E-04 1.34E-03
|
|
-1.9494E-01 -9.7295E-02 2.9051E-01 2.9141E-01 7.0627E-01 7.1176E-01
|
|
7.4403E-01 9.6738E-01 1.1944E+00 1.2954E+00 1.3428E+00 1.3558E+00
|
|
prteigrs : nnsclo,ikpt= 1 84 max resid (excl. the buffer)= 1.75414E-03
|
|
Non-SCF case, kpt 85 ( 0.50000 0.50000 0.50000), residuals and eigenvalues=
|
|
3.62E-15 4.70E-15 8.97E-15 1.05E-14 8.35E-15 7.14E-15 9.66E-15 1.57E-14
|
|
1.50E-14 1.03E-14 1.78E-14 2.04E-14
|
|
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
|
|
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 2.111E-01 exceeds tolwfr= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 85, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3375000, 3.3375000, ]
|
|
- [ 3.3375000, 0.0000000, 3.3375000, ]
|
|
- [ 3.3375000, 3.3375000, 0.0000000, ]
|
|
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.4352199E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 2.111E-01, diffor: 0.000E+00, }
|
|
etotal : -1.19456617E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99430471E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.78159729
|
|
2 2.00000 4.81904965
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 40.562E-03; max= 21.109E-02
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.88306446683456 0.88306446683456 0.88306446683456
|
|
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
|
|
= 3.532257867338 3.532257867338 3.532257867338 angstroms
|
|
prteigrs : about to open file teph_tdep_legacy_4o_DS85_EIG
|
|
Eigenvalues (hartree) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 1.0000 0.5000 0.5000 (reduced coord)
|
|
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
|
|
1.25877 1.25877 1.59577 1.59577
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.9583 0.5000 0.5000 (reduced coord)
|
|
-0.10152 -0.05107 0.15107 0.15869 0.56435 0.58083 1.02284 1.02437
|
|
1.24979 1.26081 1.58180 1.60333
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.9167 0.5000 0.5000 (reduced coord)
|
|
-0.12294 -0.02344 0.13528 0.16353 0.56804 0.60964 1.00791 1.01372
|
|
1.23073 1.26227 1.54874 1.62120
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.8750 0.5000 0.5000 (reduced coord)
|
|
-0.14137 0.00299 0.11567 0.17150 0.57571 0.65146 0.98401 0.99561
|
|
1.20747 1.26426 1.51031 1.63644
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.8333 0.5000 0.5000 (reduced coord)
|
|
-0.15646 0.02015 0.10379 0.18246 0.58679 0.70293 0.95280 0.97036
|
|
1.18700 1.26686 1.47412 1.63129
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.7917 0.5000 0.5000 (reduced coord)
|
|
-0.16899 0.01396 0.11517 0.19633 0.60095 0.76064 0.91735 0.93901
|
|
1.16389 1.27053 1.44322 1.59498
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.7500 0.5000 0.5000 (reduced coord)
|
|
-0.17818 -0.00742 0.14306 0.21184 0.61745 0.81917 0.87623 0.90233
|
|
1.14786 1.27358 1.41709 1.53645
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.7083 0.5000 0.5000 (reduced coord)
|
|
-0.18424 -0.03245 0.17642 0.22898 0.63621 0.83488 0.86220 0.87796
|
|
1.13752 1.27734 1.39664 1.47654
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.6667 0.5000 0.5000 (reduced coord)
|
|
-0.18734 -0.05668 0.21034 0.24677 0.65630 0.79560 0.82608 0.92498
|
|
1.13650 1.28194 1.38108 1.42320
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.6250 0.5000 0.5000 (reduced coord)
|
|
-0.18783 -0.07825 0.24186 0.26387 0.67624 0.76079 0.79225 0.95599
|
|
1.14921 1.28748 1.36975 1.38163
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.5833 0.5000 0.5000 (reduced coord)
|
|
-0.18639 -0.09578 0.26808 0.27847 0.69362 0.73298 0.76500 0.96753
|
|
1.17233 1.29274 1.35700 1.36206
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.5417 0.5000 0.5000 (reduced coord)
|
|
-0.18429 -0.10765 0.28577 0.28848 0.70503 0.71482 0.74795 0.96819
|
|
1.19234 1.29364 1.35293 1.35761
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5357 0.5357 (reduced coord)
|
|
-0.18895 -0.10312 0.28578 0.29162 0.70812 0.71107 0.74622 0.96803
|
|
1.19337 1.29472 1.34212 1.36263
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5714 0.5714 (reduced coord)
|
|
-0.20083 -0.08185 0.26792 0.29040 0.70600 0.71852 0.75745 0.96946
|
|
1.17753 1.29952 1.30787 1.38244
|
|
kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.5000 0.6071 0.6071 (reduced coord)
|
|
-0.21309 -0.05401 0.24099 0.28868 0.70190 0.72985 0.77593 0.96869
|
|
1.15798 1.26620 1.30433 1.41596
|
|
kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.5000 0.6429 0.6429 (reduced coord)
|
|
-0.22345 -0.02212 0.20789 0.28681 0.69708 0.74340 0.79940 0.96249
|
|
1.13980 1.22583 1.30842 1.46255
|
|
kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.5000 0.6786 0.6786 (reduced coord)
|
|
-0.23107 0.01253 0.17128 0.28518 0.69284 0.75676 0.82520 0.94971
|
|
1.12636 1.19233 1.31187 1.52021
|
|
kpt# 19, nband= 12, wtk= 1.00000, kpt= 0.5000 0.7143 0.7143 (reduced coord)
|
|
-0.23560 0.04850 0.13396 0.28413 0.69008 0.76677 0.84972 0.93364
|
|
1.11841 1.17013 1.31363 1.58276
|
|
kpt# 20, nband= 12, wtk= 1.00000, kpt= 0.5000 0.7500 0.7500 (reduced coord)
|
|
-0.23678 0.07433 0.10810 0.28373 0.68919 0.77055 0.86322 0.92308
|
|
1.11607 1.16613 1.31595 1.63269
|
|
kpt# 21, nband= 12, wtk= 1.00000, kpt= 0.5000 0.7857 0.7857 (reduced coord)
|
|
-0.23608 0.04836 0.13598 0.28407 0.69201 0.76656 0.84980 0.93409
|
|
1.11873 1.17010 1.31370 1.59649
|
|
kpt# 22, nband= 12, wtk= 1.00000, kpt= 0.5000 0.8214 0.8214 (reduced coord)
|
|
-0.23131 0.01259 0.17231 0.28517 0.69441 0.75651 0.82512 0.95060
|
|
1.12631 1.19245 1.31160 1.52654
|
|
kpt# 23, nband= 12, wtk= 1.00000, kpt= 0.5000 0.8571 0.8571 (reduced coord)
|
|
-0.22360 -0.02215 0.20843 0.28679 0.69767 0.74333 0.79939 0.96294
|
|
1.13979 1.22578 1.30815 1.46432
|
|
kpt# 24, nband= 12, wtk= 1.00000, kpt= 0.5000 0.8929 0.8929 (reduced coord)
|
|
-0.21311 -0.05398 0.24118 0.28868 0.70229 0.72980 0.77592 0.96917
|
|
1.15797 1.26628 1.30436 1.41676
|
|
kpt# 25, nband= 12, wtk= 1.00000, kpt= 0.5000 0.9286 0.9286 (reduced coord)
|
|
-0.20084 -0.08185 0.26797 0.29040 0.70601 0.71851 0.75745 0.96946
|
|
1.17753 1.29953 1.30787 1.38251
|
|
kpt# 26, nband= 12, wtk= 1.00000, kpt= 0.5000 0.9643 0.9643 (reduced coord)
|
|
-0.18894 -0.10312 0.28578 0.29162 0.70813 0.71107 0.74622 0.96810
|
|
1.19337 1.29473 1.34213 1.36265
|
|
kpt# 27, nband= 12, wtk= 1.00000, kpt= 0.5000 1.0000 1.0000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
kpt# 28, nband= 12, wtk= 1.00000, kpt= 0.5357 1.0000 1.0357 (reduced coord)
|
|
-0.18894 -0.10312 0.28578 0.29162 0.70813 0.71107 0.74622 0.96810
|
|
1.19337 1.29473 1.34212 1.36264
|
|
kpt# 29, nband= 12, wtk= 1.00000, kpt= 0.5714 1.0000 1.0714 (reduced coord)
|
|
-0.20084 -0.08185 0.26797 0.29040 0.70601 0.71851 0.75745 0.96947
|
|
1.17753 1.29954 1.30785 1.38250
|
|
kpt# 30, nband= 12, wtk= 1.00000, kpt= 0.6071 1.0000 1.1071 (reduced coord)
|
|
-0.21311 -0.05397 0.24120 0.28867 0.70231 0.72981 0.77592 0.96934
|
|
1.15797 1.26603 1.30439 1.41649
|
|
kpt# 31, nband= 12, wtk= 1.00000, kpt= 0.6429 1.0000 1.1429 (reduced coord)
|
|
-0.22359 -0.02213 0.20849 0.28678 0.69771 0.74331 0.79939 0.96324
|
|
1.13978 1.22538 1.30821 1.46381
|
|
kpt# 32, nband= 12, wtk= 1.00000, kpt= 0.6786 1.0000 1.1786 (reduced coord)
|
|
-0.23130 0.01264 0.17246 0.28514 0.69456 0.75646 0.82514 0.95131
|
|
1.12633 1.19152 1.31138 1.52486
|
|
kpt# 33, nband= 12, wtk= 1.00000, kpt= 0.7143 1.0000 1.2143 (reduced coord)
|
|
-0.23606 0.04842 0.13631 0.28404 0.69221 0.76638 0.84997 0.93500
|
|
1.11881 1.16890 1.31333 1.59392
|
|
kpt# 34, nband= 12, wtk= 1.00000, kpt= 0.7500 1.0000 1.2500 (reduced coord)
|
|
-0.23751 0.07490 0.11251 0.28371 0.69333 0.77005 0.86444 0.92505
|
|
1.11671 1.16093 1.31620 1.66802
|
|
kpt# 35, nband= 12, wtk= 1.00000, kpt= 0.7750 0.9750 1.2500 (reduced coord)
|
|
-0.25216 0.07874 0.14166 0.29196 0.70491 0.74946 0.84737 0.92004
|
|
1.13591 1.15907 1.31541 1.70146
|
|
kpt# 36, nband= 12, wtk= 1.00000, kpt= 0.8000 0.9500 1.2500 (reduced coord)
|
|
-0.26364 0.07537 0.18309 0.29605 0.71376 0.72853 0.83762 0.91418
|
|
1.15185 1.17799 1.32209 1.68102
|
|
kpt# 37, nband= 12, wtk= 1.00000, kpt= 0.8250 0.9250 1.2500 (reduced coord)
|
|
-0.27198 0.07419 0.22585 0.29591 0.69071 0.74314 0.84742 0.90667
|
|
1.16411 1.21500 1.32530 1.57441
|
|
kpt# 38, nband= 12, wtk= 1.00000, kpt= 0.8500 0.9000 1.2500 (reduced coord)
|
|
-0.27704 0.05736 0.24634 0.29555 0.67091 0.76163 0.79670 0.90157
|
|
1.16929 1.21562 1.34341 1.43248
|
|
kpt# 39, nband= 12, wtk= 1.00000, kpt= 0.8750 0.8750 1.2500 (reduced coord)
|
|
-0.27873 0.05583 0.26392 0.28636 0.66285 0.77613 0.78345 0.89873
|
|
1.17143 1.22119 1.37038 1.39239
|
|
kpt# 40, nband= 12, wtk= 1.00000, kpt= 0.8889 0.8889 1.2222 (reduced coord)
|
|
-0.30513 0.09861 0.27528 0.30509 0.65720 0.76133 0.76576 0.90100
|
|
1.17148 1.19345 1.34307 1.38986
|
|
kpt# 41, nband= 12, wtk= 1.00000, kpt= 0.9028 0.9028 1.1944 (reduced coord)
|
|
-0.32870 0.14250 0.28907 0.32373 0.64964 0.74384 0.74606 0.90943
|
|
1.16759 1.17272 1.32014 1.38616
|
|
kpt# 42, nband= 12, wtk= 1.00000, kpt= 0.9167 0.9167 1.1667 (reduced coord)
|
|
-0.34926 0.18824 0.30540 0.34066 0.64080 0.72316 0.72561 0.91852
|
|
1.15877 1.16458 1.30493 1.38320
|
|
kpt# 43, nband= 12, wtk= 1.00000, kpt= 0.9306 0.9306 1.1389 (reduced coord)
|
|
-0.36676 0.23401 0.32361 0.35670 0.63141 0.69949 0.70310 0.92611
|
|
1.14820 1.16971 1.29879 1.38159
|
|
kpt# 44, nband= 12, wtk= 1.00000, kpt= 0.9444 0.9444 1.1111 (reduced coord)
|
|
-0.38113 0.27948 0.34320 0.37063 0.62245 0.67391 0.67934 0.92807
|
|
1.13533 1.19154 1.30202 1.38399
|
|
kpt# 45, nband= 12, wtk= 1.00000, kpt= 0.9583 0.9583 1.0833 (reduced coord)
|
|
-0.39235 0.32248 0.36294 0.38261 0.61445 0.64831 0.65427 0.92646
|
|
1.12184 1.22878 1.31420 1.38967
|
|
kpt# 46, nband= 12, wtk= 1.00000, kpt= 0.9722 0.9722 1.0556 (reduced coord)
|
|
-0.40038 0.36055 0.38100 0.39165 0.60815 0.62538 0.63004 0.92314
|
|
1.11008 1.27799 1.33459 1.39732
|
|
kpt# 47, nband= 12, wtk= 1.00000, kpt= 0.9861 0.9861 1.0278 (reduced coord)
|
|
-0.40520 0.38862 0.39436 0.39743 0.60405 0.60880 0.61059 0.92033
|
|
1.10211 1.33565 1.36235 1.40376
|
|
kpt# 48, nband= 12, wtk= 1.00000, kpt= 1.0000 1.0000 1.0000 (reduced coord)
|
|
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
|
|
1.09929 1.39253 1.39254 1.40208
|
|
kpt# 49, nband= 12, wtk= 1.00000, kpt= 0.9750 1.0000 1.0250 (reduced coord)
|
|
-0.40507 0.38895 0.39170 0.39835 0.60439 0.60872 0.61151 0.92015
|
|
1.10233 1.33295 1.35798 1.40865
|
|
kpt# 50, nband= 12, wtk= 1.00000, kpt= 0.9500 1.0000 1.0500 (reduced coord)
|
|
-0.39986 0.36234 0.37105 0.39507 0.60971 0.62466 0.63318 0.92246
|
|
1.11093 1.27679 1.31926 1.42476
|
|
kpt# 51, nband= 12, wtk= 1.00000, kpt= 0.9250 1.0000 1.0750 (reduced coord)
|
|
-0.39119 0.32734 0.34218 0.38946 0.61856 0.64628 0.65951 0.92489
|
|
1.12351 1.22916 1.28586 1.44825
|
|
kpt# 52, nband= 12, wtk= 1.00000, kpt= 0.9000 1.0000 1.1000 (reduced coord)
|
|
-0.37908 0.28892 0.30883 0.38133 0.63084 0.67135 0.68428 0.92545
|
|
1.13800 1.19062 1.26290 1.47871
|
|
kpt# 53, nband= 12, wtk= 1.00000, kpt= 0.8750 1.0000 1.1250 (reduced coord)
|
|
-0.36357 0.24969 0.27348 0.37054 0.64650 0.69847 0.70432 0.92274
|
|
1.15192 1.16166 1.25346 1.51335
|
|
kpt# 54, nband= 12, wtk= 1.00000, kpt= 0.8500 1.0000 1.1500 (reduced coord)
|
|
-0.34471 0.21105 0.23774 0.35709 0.66542 0.71740 0.72737 0.91754
|
|
1.14256 1.16273 1.25708 1.55083
|
|
kpt# 55, nband= 12, wtk= 1.00000, kpt= 0.8250 1.0000 1.1750 (reduced coord)
|
|
-0.32256 0.17385 0.20283 0.34120 0.68745 0.72229 0.75807 0.91290
|
|
1.13327 1.16766 1.26970 1.58894
|
|
kpt# 56, nband= 12, wtk= 1.00000, kpt= 0.8000 1.0000 1.2000 (reduced coord)
|
|
-0.29719 0.13847 0.16990 0.32324 0.71241 0.71882 0.79069 0.91183
|
|
1.13359 1.16343 1.28736 1.62474
|
|
kpt# 57, nband= 12, wtk= 1.00000, kpt= 0.7750 1.0000 1.2250 (reduced coord)
|
|
-0.26878 0.10544 0.13956 0.30386 0.70829 0.74005 0.82583 0.91601
|
|
1.14300 1.14706 1.30421 1.65205
|
|
kpt# 58, nband= 12, wtk= 1.00000, kpt= 0.7500 1.0000 1.2500 (reduced coord)
|
|
-0.23751 0.07490 0.11251 0.28371 0.69333 0.77005 0.86444 0.92505
|
|
1.11671 1.16093 1.31620 1.66802
|
|
kpt# 59, nband= 12, wtk= 1.00000, kpt= 0.7857 1.0000 1.2857 (reduced coord)
|
|
-0.23561 0.05626 0.14042 0.28424 0.69621 0.76644 0.86221 0.93393
|
|
1.12169 1.16901 1.32198 1.70755
|
|
kpt# 60, nband= 12, wtk= 1.00000, kpt= 0.8214 1.0000 1.3214 (reduced coord)
|
|
-0.23058 0.01577 0.18131 0.31123 0.71487 0.78639 0.83347 0.95990
|
|
1.12813 1.19876 1.34529 1.53171
|
|
kpt# 61, nband= 12, wtk= 1.00000, kpt= 0.8571 1.0000 1.3571 (reduced coord)
|
|
-0.22296 -0.01895 0.21292 0.29344 0.71161 0.74461 0.80656 0.96345
|
|
1.14715 1.22813 1.31818 1.47471
|
|
kpt# 62, nband= 12, wtk= 1.00000, kpt= 0.8929 1.0000 1.3929 (reduced coord)
|
|
-0.21258 -0.05154 0.24476 0.29596 0.71505 0.73203 0.78179 0.97054
|
|
1.16468 1.26873 1.30986 1.42711
|
|
kpt# 63, nband= 12, wtk= 1.00000, kpt= 0.9286 1.0000 1.4286 (reduced coord)
|
|
-0.20028 -0.07956 0.27052 0.29860 0.71942 0.72259 0.76303 0.97397
|
|
1.18313 1.30164 1.31210 1.39302
|
|
kpt# 64, nband= 12, wtk= 1.00000, kpt= 0.9643 1.0000 1.4643 (reduced coord)
|
|
-0.18786 -0.10095 0.28681 0.29894 0.71718 0.72099 0.75028 0.97292
|
|
1.19779 1.29579 1.34670 1.37243
|
|
kpt# 65, nband= 12, wtk= 1.00000, kpt= 1.0000 1.0000 1.5000 (reduced coord)
|
|
-0.18158 -0.11029 0.29251 0.29939 0.71659 0.72057 0.74627 0.97413
|
|
1.20287 1.29323 1.36092 1.36733
|
|
kpt# 66, nband= 12, wtk= 1.00000, kpt= 0.9750 0.9750 1.4500 (reduced coord)
|
|
-0.19429 -0.09524 0.29090 0.29946 0.71489 0.72077 0.74714 0.97240
|
|
1.19818 1.29645 1.34762 1.36371
|
|
kpt# 67, nband= 12, wtk= 1.00000, kpt= 0.9500 0.9500 1.4000 (reduced coord)
|
|
-0.21685 -0.06469 0.28643 0.29720 0.70642 0.72792 0.75071 0.96803
|
|
1.18475 1.29526 1.32858 1.36046
|
|
kpt# 68, nband= 12, wtk= 1.00000, kpt= 0.9250 0.9250 1.3500 (reduced coord)
|
|
-0.23976 -0.02754 0.27983 0.29409 0.69497 0.74079 0.75892 0.95684
|
|
1.17150 1.26922 1.33964 1.35928
|
|
kpt# 69, nband= 12, wtk= 1.00000, kpt= 0.9000 0.9000 1.3000 (reduced coord)
|
|
-0.26063 0.01312 0.27202 0.29079 0.68151 0.75754 0.77014 0.93402
|
|
1.16644 1.24298 1.36202 1.36277
|
|
kpt# 70, nband= 12, wtk= 1.00000, kpt= 0.8750 0.8750 1.2500 (reduced coord)
|
|
-0.27873 0.05583 0.26392 0.28636 0.66285 0.77613 0.78345 0.89873
|
|
1.17143 1.22119 1.37038 1.39239
|
|
kpt# 71, nband= 12, wtk= 1.00000, kpt= 0.8500 0.8500 1.2000 (reduced coord)
|
|
-0.29366 0.11358 0.27038 0.27746 0.63719 0.79609 0.81516 0.85924
|
|
1.18141 1.22908 1.40123 1.49445
|
|
kpt# 72, nband= 12, wtk= 1.00000, kpt= 0.8250 0.8250 1.1500 (reduced coord)
|
|
-0.30547 0.14806 0.25588 0.27259 0.61310 0.81033 0.81784 0.82935
|
|
1.18887 1.21724 1.42429 1.62330
|
|
kpt# 73, nband= 12, wtk= 1.00000, kpt= 0.8000 0.8000 1.1000 (reduced coord)
|
|
-0.31393 0.18343 0.24831 0.26438 0.58876 0.79578 0.82224 0.82386
|
|
1.17782 1.20407 1.45842 1.68660
|
|
kpt# 74, nband= 12, wtk= 1.00000, kpt= 0.7750 0.7750 1.0500 (reduced coord)
|
|
-0.31902 0.21461 0.24486 0.25410 0.56911 0.77783 0.82924 0.83012
|
|
1.16442 1.20766 1.50099 1.64473
|
|
kpt# 75, nband= 12, wtk= 1.00000, kpt= 0.7500 0.7500 1.0000 (reduced coord)
|
|
-0.32072 0.23581 0.24066 0.24435 0.56155 0.77267 0.83177 0.83260
|
|
1.16099 1.20932 1.52862 1.61083
|
|
kpt# 76, nband= 12, wtk= 1.00000, kpt= 0.7250 0.7250 0.9500 (reduced coord)
|
|
-0.31902 0.21428 0.24464 0.25465 0.56929 0.77794 0.82924 0.83003
|
|
1.16304 1.20770 1.50082 1.64843
|
|
kpt# 77, nband= 12, wtk= 1.00000, kpt= 0.7000 0.7000 0.9000 (reduced coord)
|
|
-0.31394 0.18261 0.24788 0.26505 0.58902 0.79497 0.82198 0.82338
|
|
1.17359 1.20356 1.45981 1.70110
|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.6750 0.6750 0.8500 (reduced coord)
|
|
-0.30432 0.14103 0.25562 0.26945 0.61034 0.80805 0.80859 0.82295
|
|
1.17889 1.19369 1.40922 1.46759
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.6500 0.6500 0.8000 (reduced coord)
|
|
-0.29307 0.09832 0.26002 0.27432 0.63394 0.79132 0.79647 0.85579
|
|
1.17968 1.19495 1.38514 1.42536
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.6250 0.6250 0.7500 (reduced coord)
|
|
-0.27856 0.05469 0.26599 0.27896 0.65509 0.77265 0.78198 0.89483
|
|
1.16977 1.21214 1.36918 1.39024
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.6000 0.6000 0.7000 (reduced coord)
|
|
-0.26072 0.01191 0.27288 0.28317 0.67315 0.75349 0.76834 0.93084
|
|
1.16472 1.23443 1.36003 1.36167
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.5750 0.5750 0.6500 (reduced coord)
|
|
-0.23996 -0.02883 0.27998 0.28672 0.68805 0.73561 0.75687 0.95493
|
|
1.16934 1.26206 1.33907 1.35600
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.5500 0.5500 0.6000 (reduced coord)
|
|
-0.21719 -0.06620 0.28619 0.28958 0.69937 0.72118 0.74860 0.96540
|
|
1.18179 1.29025 1.32705 1.35523
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.5250 0.5250 0.5500 (reduced coord)
|
|
-0.19494 -0.09729 0.29051 0.29141 0.70627 0.71176 0.74403 0.96738
|
|
1.19439 1.29542 1.34276 1.35578
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
Eigenvalues ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 1.0000 0.5000 0.5000 (reduced coord)
|
|
-2.10641 -2.10641 4.27386 4.27386 15.42526 15.42526 27.96965 27.96965
|
|
34.25294 34.25295 43.42299 43.42299
|
|
kpt# 2, nband= 12, wtk= 1.00000, kpt= 0.9583 0.5000 0.5000 (reduced coord)
|
|
-2.76249 -1.38960 4.11073 4.31810 15.35677 15.80509 27.83299 27.87460
|
|
34.00839 34.30838 43.04284 43.62891
|
|
kpt# 3, nband= 12, wtk= 1.00000, kpt= 0.9167 0.5000 0.5000 (reduced coord)
|
|
-3.34528 -0.63776 3.68124 4.44994 15.45717 16.58902 27.42665 27.58466
|
|
33.48995 34.34816 42.14340 44.11523
|
|
kpt# 4, nband= 12, wtk= 1.00000, kpt= 0.8750 0.5000 0.5000 (reduced coord)
|
|
-3.84701 0.08145 3.14762 4.66681 15.66585 17.72719 26.77614 27.09191
|
|
32.85681 34.40219 41.09775 44.52977
|
|
kpt# 5, nband= 12, wtk= 1.00000, kpt= 0.8333 0.5000 0.5000 (reduced coord)
|
|
-4.25743 0.54843 2.82438 4.96496 15.96731 19.12772 25.92711 26.40492
|
|
32.30002 34.47304 40.11290 44.38968
|
|
kpt# 6, nband= 12, wtk= 1.00000, kpt= 0.7917 0.5000 0.5000 (reduced coord)
|
|
-4.59849 0.37993 3.13384 5.34245 16.35276 20.69796 24.96242 25.55185
|
|
31.67098 34.57288 39.27206 43.40172
|
|
kpt# 7, nband= 12, wtk= 1.00000, kpt= 0.7500 0.5000 0.5000 (reduced coord)
|
|
-4.84842 -0.20200 3.89281 5.76434 16.80160 22.29080 23.84352 24.55361
|
|
31.23490 34.65596 38.56109 41.80904
|
|
kpt# 8, nband= 12, wtk= 1.00000, kpt= 0.7083 0.5000 0.5000 (reduced coord)
|
|
-5.01346 -0.88289 4.80066 6.23076 17.31211 22.71827 23.46154 23.89061
|
|
30.95361 34.75824 38.00442 40.17859
|
|
kpt# 9, nband= 12, wtk= 1.00000, kpt= 0.6667 0.5000 0.5000 (reduced coord)
|
|
-5.09788 -1.54239 5.72362 6.71497 17.85881 21.64936 22.47880 25.16990
|
|
30.92561 34.88325 37.58103 38.72719
|
|
kpt# 10, nband= 12, wtk= 1.00000, kpt= 0.6250 0.5000 0.5000 (reduced coord)
|
|
-5.11110 -2.12924 6.58137 7.18030 18.40144 20.70205 21.55824 26.01371
|
|
31.27151 35.03401 37.27291 37.59594
|
|
kpt# 11, nband= 12, wtk= 1.00000, kpt= 0.5833 0.5000 0.5000 (reduced coord)
|
|
-5.07200 -2.60626 7.29480 7.57751 18.87427 19.94540 20.81683 26.32787
|
|
31.90082 35.17728 36.92580 37.06355
|
|
kpt# 12, nband= 12, wtk= 1.00000, kpt= 0.5417 0.5000 0.5000 (reduced coord)
|
|
-5.01477 -2.92927 7.77621 7.84980 19.18479 19.45128 20.35274 26.34582
|
|
32.44516 35.20173 36.81497 36.94233
|
|
kpt# 13, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
kpt# 14, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5357 0.5357 (reduced coord)
|
|
-5.14151 -2.80616 7.77642 7.93530 19.26886 19.34920 20.30557 26.34148
|
|
32.47314 35.23126 36.52107 37.07915
|
|
kpt# 15, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5714 0.5714 (reduced coord)
|
|
-5.46478 -2.22715 7.29047 7.90227 19.21121 19.55183 20.61126 26.38022
|
|
32.04215 35.36175 35.58900 37.61808
|
|
kpt# 16, nband= 12, wtk= 1.00000, kpt= 0.5000 0.6071 0.6071 (reduced coord)
|
|
-5.79841 -1.46961 6.55768 7.85543 19.09959 19.86021 21.11419 26.35931
|
|
31.51013 34.45515 35.49275 38.53031
|
|
kpt# 17, nband= 12, wtk= 1.00000, kpt= 0.5000 0.6429 0.6429 (reduced coord)
|
|
-6.08038 -0.60195 5.65708 7.80440 18.96851 20.22903 21.75288 26.19080
|
|
31.01566 33.35640 35.60397 39.79811
|
|
kpt# 18, nband= 12, wtk= 1.00000, kpt= 0.5000 0.6786 0.6786 (reduced coord)
|
|
-6.28761 0.34097 4.66083 7.76024 18.85320 20.59253 22.45471 25.84303
|
|
30.64985 32.44497 35.69776 41.36699
|
|
kpt# 19, nband= 12, wtk= 1.00000, kpt= 0.5000 0.7143 0.7143 (reduced coord)
|
|
-6.41113 1.31979 3.64525 7.73164 18.77808 20.86490 23.12212 25.40573
|
|
30.43347 31.84096 35.74583 43.06896
|
|
kpt# 20, nband= 12, wtk= 1.00000, kpt= 0.5000 0.7500 0.7500 (reduced coord)
|
|
-6.44321 2.02266 2.94154 7.72067 18.75394 20.96777 23.48947 25.11837
|
|
30.36972 31.73204 35.80893 44.42770
|
|
kpt# 21, nband= 12, wtk= 1.00000, kpt= 0.5000 0.7857 0.7857 (reduced coord)
|
|
-6.42408 1.31603 3.70023 7.72984 18.83055 20.85927 23.12425 25.41797
|
|
30.44232 31.84011 35.74768 43.44279
|
|
kpt# 22, nband= 12, wtk= 1.00000, kpt= 0.5000 0.8214 0.8214 (reduced coord)
|
|
-6.29424 0.34255 4.68883 7.76000 18.89588 20.58557 22.45269 25.86705
|
|
30.64841 32.44817 35.69057 41.53940
|
|
kpt# 23, nband= 12, wtk= 1.00000, kpt= 0.5000 0.8571 0.8571 (reduced coord)
|
|
-6.08436 -0.60265 5.67173 7.80400 18.98449 20.22711 21.75246 26.20302
|
|
31.01513 33.35509 35.59650 39.84623
|
|
kpt# 24, nband= 12, wtk= 1.00000, kpt= 0.5000 0.8929 0.8929 (reduced coord)
|
|
-5.79914 -1.46874 6.56277 7.85546 19.11027 19.85898 21.11380 26.37243
|
|
31.50984 34.45713 35.49343 38.55209
|
|
kpt# 25, nband= 12, wtk= 1.00000, kpt= 0.5000 0.9286 0.9286 (reduced coord)
|
|
-5.46527 -2.22728 7.29181 7.90229 19.21163 19.55168 20.61122 26.38028
|
|
32.04209 35.36214 35.58903 37.62015
|
|
kpt# 26, nband= 12, wtk= 1.00000, kpt= 0.5000 0.9643 0.9643 (reduced coord)
|
|
-5.14136 -2.80612 7.77645 7.93530 19.26907 19.34920 20.30557 26.34342
|
|
32.47314 35.23148 36.52111 37.07949
|
|
kpt# 27, nband= 12, wtk= 1.00000, kpt= 0.5000 1.0000 1.0000 (reduced coord)
|
|
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|
|
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|
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kpt# 28, nband= 12, wtk= 1.00000, kpt= 0.5357 1.0000 1.0357 (reduced coord)
|
|
-5.14136 -2.80612 7.77645 7.93530 19.26907 19.34921 20.30557 26.34347
|
|
32.47314 35.23149 36.52098 37.07941
|
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kpt# 29, nband= 12, wtk= 1.00000, kpt= 0.5714 1.0000 1.0714 (reduced coord)
|
|
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|
|
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|
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kpt# 30, nband= 12, wtk= 1.00000, kpt= 0.6071 1.0000 1.1071 (reduced coord)
|
|
-5.79904 -1.46855 6.56326 7.85524 19.11091 19.85901 21.11380 26.37695
|
|
31.50986 34.45045 35.49431 38.54455
|
|
kpt# 31, nband= 12, wtk= 1.00000, kpt= 0.6429 1.0000 1.1429 (reduced coord)
|
|
-6.08422 -0.60227 5.67328 7.80368 18.98558 20.22663 21.75260 26.21115
|
|
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|
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kpt# 32, nband= 12, wtk= 1.00000, kpt= 0.6786 1.0000 1.1786 (reduced coord)
|
|
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|
|
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|
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kpt# 33, nband= 12, wtk= 1.00000, kpt= 0.7143 1.0000 1.2143 (reduced coord)
|
|
-6.42362 1.31768 3.70929 7.72900 18.83592 20.85416 23.12883 25.44264
|
|
30.44436 31.80734 35.73747 43.37288
|
|
kpt# 34, nband= 12, wtk= 1.00000, kpt= 0.7500 1.0000 1.2500 (reduced coord)
|
|
-6.46293 2.03807 3.06156 7.72001 18.86645 20.95423 23.52253 25.17201
|
|
30.38727 31.59044 35.81555 45.38916
|
|
kpt# 35, nband= 12, wtk= 1.00000, kpt= 0.7750 0.9750 1.2500 (reduced coord)
|
|
-6.86167 2.14250 3.85487 7.94473 19.18165 20.39371 23.05801 25.03543
|
|
30.90977 31.53983 35.79425 46.29914
|
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kpt# 36, nband= 12, wtk= 1.00000, kpt= 0.8000 0.9500 1.2500 (reduced coord)
|
|
-7.17413 2.05103 4.98208 8.05596 19.42238 19.82432 22.79284 24.87607
|
|
31.34344 32.05474 35.97581 45.74299
|
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kpt# 37, nband= 12, wtk= 1.00000, kpt= 0.8250 0.9250 1.2500 (reduced coord)
|
|
-7.40096 2.01871 6.14573 8.05211 18.79507 20.22187 23.05949 24.67187
|
|
31.67711 33.06174 36.06329 42.84181
|
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kpt# 38, nband= 12, wtk= 1.00000, kpt= 0.8500 0.9000 1.2500 (reduced coord)
|
|
-7.53877 1.56083 6.70324 8.04241 18.25633 20.72494 21.67943 24.53290
|
|
31.81794 33.07860 36.55606 38.97974
|
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kpt# 39, nband= 12, wtk= 1.00000, kpt= 0.8750 0.8750 1.2500 (reduced coord)
|
|
-7.58451 1.51909 7.18172 7.79212 18.03702 21.11963 21.31872 24.45557
|
|
31.87619 33.23018 37.29002 37.88874
|
|
kpt# 40, nband= 12, wtk= 1.00000, kpt= 0.8889 0.8889 1.2222 (reduced coord)
|
|
-8.30300 2.68333 7.49085 8.30185 17.88335 20.71687 20.83736 24.51743
|
|
31.87751 32.47536 36.54666 37.81996
|
|
kpt# 41, nband= 12, wtk= 1.00000, kpt= 0.9028 0.9028 1.1944 (reduced coord)
|
|
-8.94442 3.87761 7.86601 8.80904 17.67764 20.24097 20.30136 24.74683
|
|
31.77179 31.91129 35.92297 37.71936
|
|
kpt# 42, nband= 12, wtk= 1.00000, kpt= 0.9167 0.9167 1.1667 (reduced coord)
|
|
-9.50383 5.12229 8.31026 9.26983 17.43708 19.67817 19.74477 24.99409
|
|
31.53168 31.68974 35.50899 37.63874
|
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kpt# 43, nband= 12, wtk= 1.00000, kpt= 0.9306 0.9306 1.1389 (reduced coord)
|
|
-9.97998 6.36762 8.80581 9.70639 17.18145 19.03421 19.13226 25.20072
|
|
31.24412 31.82935 35.34200 37.59497
|
|
kpt# 44, nband= 12, wtk= 1.00000, kpt= 0.9444 0.9444 1.1111 (reduced coord)
|
|
-10.37112 7.60491 9.33897 10.08522 16.93773 18.33809 18.48566 25.25412
|
|
30.89379 32.42335 35.42983 37.66032
|
|
kpt# 45, nband= 12, wtk= 1.00000, kpt= 0.9583 0.9583 1.0833 (reduced coord)
|
|
-10.67629 8.77522 9.87616 10.41130 16.71997 17.64150 17.80355 25.21023
|
|
30.52684 33.43673 35.76113 37.81486
|
|
kpt# 46, nband= 12, wtk= 1.00000, kpt= 0.9722 0.9722 1.0556 (reduced coord)
|
|
-10.89476 9.81110 10.36762 10.65725 16.54866 17.01756 17.14435 25.11984
|
|
30.20681 34.77580 36.31605 38.02298
|
|
kpt# 47, nband= 12, wtk= 1.00000, kpt= 0.9861 0.9861 1.0278 (reduced coord)
|
|
-11.02604 10.57482 10.73115 10.81473 16.43703 16.56630 16.61503 25.04340
|
|
29.98990 36.34495 37.07143 38.19815
|
|
kpt# 48, nband= 12, wtk= 1.00000, kpt= 1.0000 1.0000 1.0000 (reduced coord)
|
|
-11.06985 10.86906 10.86906 10.86906 16.39757 16.39757 16.39757 25.01359
|
|
29.91320 37.89255 37.89284 38.15260
|
|
kpt# 49, nband= 12, wtk= 1.00000, kpt= 0.9750 1.0000 1.0250 (reduced coord)
|
|
-11.02254 10.58392 10.65866 10.83965 16.44630 16.56406 16.64000 25.03862
|
|
29.99593 36.27143 36.95256 38.33145
|
|
kpt# 50, nband= 12, wtk= 1.00000, kpt= 0.9500 1.0000 1.0500 (reduced coord)
|
|
-10.88078 9.85977 10.09679 10.75034 16.59117 16.99786 17.22975 25.10133
|
|
30.22993 34.74328 35.89898 38.76964
|
|
kpt# 51, nband= 12, wtk= 1.00000, kpt= 0.9250 1.0000 1.0750 (reduced coord)
|
|
-10.64486 8.90727 9.31123 10.59787 16.83183 17.58628 17.94627 25.16752
|
|
30.57221 33.44709 34.99012 39.40897
|
|
kpt# 52, nband= 12, wtk= 1.00000, kpt= 0.9000 1.0000 1.1000 (reduced coord)
|
|
-10.31543 7.86179 8.40369 10.37652 17.16590 18.26831 18.62009 25.18266
|
|
30.96655 32.39836 34.36539 40.23761
|
|
kpt# 53, nband= 12, wtk= 1.00000, kpt= 0.8750 1.0000 1.1250 (reduced coord)
|
|
-9.89335 6.79436 7.44178 10.08286 17.59227 19.00635 19.16542 25.10916
|
|
31.34532 31.61035 34.10838 41.18039
|
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kpt# 54, nband= 12, wtk= 1.00000, kpt= 0.8500 1.0000 1.1500 (reduced coord)
|
|
-9.37994 5.74309 6.46926 9.71700 18.10713 19.52139 19.79264 24.96758
|
|
31.09053 31.63944 34.20685 42.20023
|
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kpt# 55, nband= 12, wtk= 1.00000, kpt= 0.8250 1.0000 1.1750 (reduced coord)
|
|
-8.77719 4.73074 5.51930 9.28440 18.70650 19.65459 20.62816 24.84136
|
|
30.83794 31.77366 34.55036 43.23716
|
|
kpt# 56, nband= 12, wtk= 1.00000, kpt= 0.8000 1.0000 1.2000 (reduced coord)
|
|
-8.08700 3.76806 4.62334 8.79590 19.38570 19.56009 21.51580 24.81204
|
|
30.84643 31.65842 35.03097 44.21155
|
|
kpt# 57, nband= 12, wtk= 1.00000, kpt= 0.7750 1.0000 1.2250 (reduced coord)
|
|
-7.31393 2.86916 3.79773 8.26850 19.27365 20.13774 22.47207 24.92588
|
|
31.10272 31.21300 35.48924 44.95448
|
|
kpt# 58, nband= 12, wtk= 1.00000, kpt= 0.7500 1.0000 1.2500 (reduced coord)
|
|
-6.46293 2.03807 3.06156 7.72001 18.86645 20.95423 23.52253 25.17201
|
|
30.38727 31.59044 35.81555 45.38916
|
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kpt# 59, nband= 12, wtk= 1.00000, kpt= 0.7857 1.0000 1.2857 (reduced coord)
|
|
-6.41135 1.53087 3.82108 7.73452 18.94485 20.85578 23.46192 25.41343
|
|
30.52274 31.81035 35.97294 46.46487
|
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kpt# 60, nband= 12, wtk= 1.00000, kpt= 0.8214 1.0000 1.3214 (reduced coord)
|
|
-6.27446 0.42920 4.93363 8.46903 19.45264 21.39879 22.67985 26.12025
|
|
30.69802 32.62001 36.60716 41.67990
|
|
kpt# 61, nband= 12, wtk= 1.00000, kpt= 0.8571 1.0000 1.3571 (reduced coord)
|
|
-6.06710 -0.51565 5.79382 7.98500 19.36402 20.26193 21.94754 26.21672
|
|
31.21553 33.41904 35.86939 40.12878
|
|
kpt# 62, nband= 12, wtk= 1.00000, kpt= 0.8929 1.0000 1.3929 (reduced coord)
|
|
-5.78454 -1.40248 6.66031 8.05350 19.45763 19.91941 21.27352 26.40965
|
|
31.69243 34.52400 35.64321 38.83355
|
|
kpt# 63, nband= 12, wtk= 1.00000, kpt= 0.9286 1.0000 1.4286 (reduced coord)
|
|
-5.44985 -2.16490 7.36135 8.12536 19.57651 19.66257 20.76307 26.50311
|
|
32.19462 35.41934 35.70397 37.90597
|
|
kpt# 64, nband= 12, wtk= 1.00000, kpt= 0.9643 1.0000 1.4643 (reduced coord)
|
|
-5.11197 -2.74691 7.80460 8.13452 19.51536 19.61906 20.41619 26.47450
|
|
32.59350 35.26032 36.64561 37.34582
|
|
kpt# 65, nband= 12, wtk= 1.00000, kpt= 1.0000 1.0000 1.5000 (reduced coord)
|
|
-4.94092 -3.00112 7.95971 8.14687 19.49932 19.60784 20.30715 26.50741
|
|
32.73170 35.19067 37.03248 37.20707
|
|
kpt# 66, nband= 12, wtk= 1.00000, kpt= 0.9750 0.9750 1.4500 (reduced coord)
|
|
-5.28676 -2.59169 7.91587 8.14877 19.45317 19.61320 20.33059 26.46046
|
|
32.60419 35.27832 36.67069 37.10833
|
|
kpt# 67, nband= 12, wtk= 1.00000, kpt= 0.9500 0.9500 1.4000 (reduced coord)
|
|
-5.90073 -1.76031 7.79419 8.08734 19.22265 19.80784 20.42792 26.34140
|
|
32.23882 35.24570 36.15242 37.01989
|
|
kpt# 68, nband= 12, wtk= 1.00000, kpt= 0.9250 0.9250 1.3500 (reduced coord)
|
|
-6.52433 -0.74931 7.61460 8.00247 18.91117 20.15787 20.65137 26.03697
|
|
31.87807 34.53717 36.45347 36.98778
|
|
kpt# 69, nband= 12, wtk= 1.00000, kpt= 0.9000 0.9000 1.3000 (reduced coord)
|
|
-7.09223 0.35709 7.40208 7.91269 18.54486 20.61363 20.95655 25.41586
|
|
31.74048 33.82319 37.06255 37.08283
|
|
kpt# 70, nband= 12, wtk= 1.00000, kpt= 0.8750 0.8750 1.2500 (reduced coord)
|
|
-7.58451 1.51909 7.18172 7.79212 18.03702 21.11963 21.31872 24.45557
|
|
31.87619 33.23018 37.29002 37.88874
|
|
kpt# 71, nband= 12, wtk= 1.00000, kpt= 0.8500 0.8500 1.2000 (reduced coord)
|
|
-7.99100 3.09060 7.35732 7.55008 17.33894 21.66260 22.18153 23.38103
|
|
32.14788 33.44487 38.12928 40.66604
|
|
kpt# 72, nband= 12, wtk= 1.00000, kpt= 0.8250 0.8250 1.1500 (reduced coord)
|
|
-8.31240 4.02878 6.96289 7.41744 16.68318 22.05022 22.25466 22.56771
|
|
32.35092 33.12288 38.75702 44.17217
|
|
kpt# 73, nband= 12, wtk= 1.00000, kpt= 0.8000 0.8000 1.1000 (reduced coord)
|
|
-8.54260 4.99132 6.75684 7.19416 16.02089 21.65434 22.37434 22.41848
|
|
32.04998 32.76447 39.68575 45.89476
|
|
kpt# 74, nband= 12, wtk= 1.00000, kpt= 0.7750 0.7750 1.0500 (reduced coord)
|
|
-8.68105 5.83983 6.66290 6.91432 15.48636 21.16571 22.56471 22.58869
|
|
31.68542 32.86203 40.84414 44.75542
|
|
kpt# 75, nband= 12, wtk= 1.00000, kpt= 0.7500 0.7500 1.0000 (reduced coord)
|
|
-8.72724 6.41681 6.54866 6.64910 15.28068 21.02540 22.63371 22.65610
|
|
31.59218 32.90734 41.59587 43.83285
|
|
kpt# 76, nband= 12, wtk= 1.00000, kpt= 0.7250 0.7250 0.9500 (reduced coord)
|
|
-8.68108 5.83099 6.65701 6.92946 15.49116 21.16881 22.56474 22.58630
|
|
31.64795 32.86318 40.83941 44.85611
|
|
kpt# 77, nband= 12, wtk= 1.00000, kpt= 0.7000 0.7000 0.9000 (reduced coord)
|
|
-8.54264 4.96900 6.74519 7.21245 16.02796 21.63228 22.36729 22.40537
|
|
31.93490 32.75053 39.72336 46.28917
|
|
kpt# 78, nband= 12, wtk= 1.00000, kpt= 0.6750 0.6750 0.8500 (reduced coord)
|
|
-8.28088 3.83767 6.95583 7.33224 16.60829 21.98829 22.00283 22.39347
|
|
32.07936 32.48186 38.34693 39.93518
|
|
kpt# 79, nband= 12, wtk= 1.00000, kpt= 0.6500 0.6500 0.8000 (reduced coord)
|
|
-7.97483 2.67544 7.07542 7.46469 17.25047 21.53285 21.67303 23.28732
|
|
32.10084 32.51626 37.69169 38.78591
|
|
kpt# 80, nband= 12, wtk= 1.00000, kpt= 0.6250 0.6250 0.7500 (reduced coord)
|
|
-7.58010 1.48818 7.23807 7.59091 17.82598 21.02495 21.27872 24.34947
|
|
31.83120 32.98401 37.25716 37.83030
|
|
kpt# 81, nband= 12, wtk= 1.00000, kpt= 0.6000 0.6000 0.7000 (reduced coord)
|
|
-7.09443 0.32401 7.42532 7.70552 18.31724 20.50347 20.90750 25.32945
|
|
31.69369 33.59054 37.00824 37.05304
|
|
kpt# 82, nband= 12, wtk= 1.00000, kpt= 0.5750 0.5750 0.6500 (reduced coord)
|
|
-6.52970 -0.78453 7.61874 7.80193 18.72267 20.01683 20.59537 25.98488
|
|
31.81923 34.34234 36.43782 36.89874
|
|
kpt# 83, nband= 12, wtk= 1.00000, kpt= 0.5500 0.5500 0.6000 (reduced coord)
|
|
-5.90997 -1.80141 7.78770 7.87995 19.03092 19.62437 20.37039 26.26980
|
|
32.15820 35.10959 36.11089 36.87758
|
|
kpt# 84, nband= 12, wtk= 1.00000, kpt= 0.5250 0.5250 0.5500 (reduced coord)
|
|
-5.30470 -2.64753 7.90505 7.92968 19.21847 19.36798 20.24614 26.32387
|
|
32.50101 35.25030 36.53825 36.89261
|
|
kpt# 85, nband= 12, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
|
|
================================================================================
|
|
== DATASET 86 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 86, }
|
|
dimensions: {natom: 2, nkpt: 85, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 824, }
|
|
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 82.
|
|
|
|
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 85.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 81.
|
|
|
|
mkfilename : get1den/=0, take file _DEN from output of DATASET 84.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
|
|
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
|
|
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
|
|
Unit cell volume ucvol= 7.4352199E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.5000 0.5000 0.5000 ngfft= 27 27 27
|
|
ecut(hartree)= 37.000 => boxcut(ratio)= 1.93514
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- pspatm: opening atomic psp file /Users/antonius/Software/Abinit/abinit-gitlab/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
|
|
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
|
|
- 6.00000 4.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 4.35103316
|
|
--- l ekb(1:nproj) -->
|
|
0 6.431505 0.400560
|
|
1 -4.185684 -0.892924
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 2 ipert= 1
|
|
3) idir= 3 ipert= 1
|
|
4) idir= 1 ipert= 2
|
|
5) idir= 2 ipert= 2
|
|
6) idir= 3 ipert= 2
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.924E-10; max= 99.877E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.00809212E+04 eigvalue= -8.85991228E+02 local= -1.02186692E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.20307870E+02 Hartree= 6.37520243E+01 xc= -1.03577111E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.10517214E+03 enl0= 8.79606218E+03 enl1= -5.05843357E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.08737542E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730977E+01 fr.nonlo= 2.61571495E+04 Ewald= 5.74932263E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717694E+00 frxc 2 = 8.46330750E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5392517767E+04 Ha. Also 2DEtotal= 0.146737870933E+06 eV
|
|
(2DErelax= -2.0873754192E+04 Ha. 2DEnonrelax= 2.6266271959E+04 Ha)
|
|
( non-var. 2DEtotal : 8.6395015589E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.104E-10; max= 99.740E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.05560307E+04 eigvalue= -9.22741652E+02 local= -1.03320339E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.20306958E+02 Hartree= 6.37514935E+01 xc= -1.03576101E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.20916918E+03 enl0= 8.91455953E+03 enl1= -5.19872930E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.17292223E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730947E+01 fr.nonlo= 2.67238446E+04 Ewald= 5.74932263E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717693E+00 frxc 2 = 8.46330738E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5103744697E+04 Ha. Also 2DEtotal= 0.138879956077E+06 eV
|
|
(2DErelax= -2.1729222309E+04 Ha. 2DEnonrelax= 2.6832967006E+04 Ha)
|
|
( non-var. 2DEtotal : 7.2916702745E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.529E-10; max= 99.462E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.00346803E+04 eigvalue= -8.96085999E+02 local= -1.02110036E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.20307624E+02 Hartree= 6.37519253E+01 xc= -1.03577308E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.11767708E+03 enl0= 8.84081640E+03 enl1= -5.05667032E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.08475324E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730946E+01 fr.nonlo= 2.61945348E+04 Ewald= 5.74932263E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717692E+00 frxc 2 = 8.46330734E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5456124802E+04 Ha. Also 2DEtotal= 0.148468706379E+06 eV
|
|
(2DErelax= -2.0847532424E+04 Ha. 2DEnonrelax= 2.6303657226E+04 Ha)
|
|
( non-var. 2DEtotal : 9.1015181049E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.324E-10; max= 99.793E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.00860427E+04 eigvalue= -8.86670440E+02 local= -1.02186187E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.20308593E+02 Hartree= 6.37522472E+01 xc= -1.03577598E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.10284782E+03 enl0= 8.79291405E+03 enl1= -5.05809069E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.08713056E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730985E+01 fr.nonlo= 2.61571261E+04 Ewald= 5.74932263E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717665E+00 frxc 2 = 8.46330874E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5394942961E+04 Ha. Also 2DEtotal= 0.146803863823E+06 eV
|
|
(2DErelax= -2.0871305572E+04 Ha. 2DEnonrelax= 2.6266248533E+04 Ha)
|
|
( non-var. 2DEtotal : 8.6564080657E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.349E-10; max= 99.946E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.05661718E+04 eigvalue= -9.23085435E+02 local= -1.03323821E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.20307726E+02 Hartree= 6.37518614E+01 xc= -1.03577234E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.20583693E+03 enl0= 8.90841438E+03 enl1= -5.19870870E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.17290451E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22730990E+01 fr.nonlo= 2.67238890E+04 Ewald= 5.74932263E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717669E+00 frxc 2 = 8.46330892E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5103966324E+04 Ha. Also 2DEtotal= 0.138885986857E+06 eV
|
|
(2DErelax= -2.1729045125E+04 Ha. 2DEnonrelax= 2.6833011450E+04 Ha)
|
|
( non-var. 2DEtotal : 7.2931406550E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.891E-10; max= 99.462E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.00350747E+04 eigvalue= -8.96108172E+02 local= -1.02101811E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.20307866E+02 Hartree= 6.37521397E+01 xc= -1.03577079E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.11971878E+03 enl0= 8.83806628E+03 enl1= -5.05676055E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.08479485E+04
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.22731006E+01 fr.nonlo= 2.61945542E+04 Ewald= 5.74932263E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -9.10717668E+00 frxc 2 = 8.46330891E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5455728210E+04 Ha. Also 2DEtotal= 0.148457914567E+06 eV
|
|
(2DErelax= -2.0847948474E+04 Ha. 2DEnonrelax= 2.6303676684E+04 Ha)
|
|
( non-var. 2DEtotal : 9.0972001715E+02 Ha)
|
|
|
|
Components of the Sternheimer part only of the second-order derivatives of the electronic energy,
|
|
EIGR2D, in Ha unit.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -6.2438058140E+00 0.0000000000E+00
|
|
1 1 2 1 -1.7725907111E+00 2.1250780416E-06
|
|
1 1 3 1 -1.7725877620E+00 9.5122280256E-07
|
|
2 1 1 1 -1.7725907111E+00 -2.1250780415E-06
|
|
2 1 2 1 -3.5626525435E+00 0.0000000000E+00
|
|
2 1 3 1 -1.6867482835E+00 -2.3697012079E-06
|
|
3 1 1 1 -1.7725877620E+00 -9.5122280213E-07
|
|
3 1 2 1 -1.6867482835E+00 2.3697012081E-06
|
|
3 1 3 1 -3.5626487644E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 6.3235758031E-04 0.0000000000E+00
|
|
1 1 2 1 8.7329851376E-04 -1.9943561217E-08
|
|
1 1 3 1 8.7329363125E-04 -5.1532994694E-09
|
|
2 1 1 1 8.7329851376E-04 1.9943561217E-08
|
|
2 1 2 1 1.3769303035E-03 0.0000000000E+00
|
|
2 1 3 1 1.3769250305E-03 1.8084090366E-08
|
|
3 1 1 1 8.7329363125E-04 5.1532994694E-09
|
|
3 1 2 1 1.3769250305E-03 -1.8084090366E-08
|
|
3 1 3 1 1.3769197579E-03 0.0000000000E+00
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 863.9501558816 0.0000000000
|
|
1 1 2 1 374.2280358821 -205.2954325382
|
|
1 1 3 1 583.1762607646 -383.7993497464
|
|
1 1 1 2 248.4538157236 -30.6263351578
|
|
1 1 2 2 -13.9393824163 71.3216682127
|
|
1 1 3 2 143.2282542120 110.3597937972
|
|
|
|
2 1 1 1 332.4369235098 375.7059101395
|
|
2 1 2 1 729.1670274441 0.0000000000
|
|
2 1 3 1 448.0813163790 -361.6547224023
|
|
2 1 1 2 67.9487449757 24.1518114969
|
|
2 1 2 2 296.7850747852 23.9373487855
|
|
2 1 3 2 124.9108673831 99.5548167412
|
|
|
|
3 1 1 1 556.7929255554 552.3886845405
|
|
3 1 2 1 461.3282179844 610.4736966093
|
|
3 1 3 1 910.1518104787 0.0000000000
|
|
3 1 1 2 94.0133891099 -49.3636317420
|
|
3 1 2 2 -13.8656359648 -32.3302095136
|
|
3 1 3 2 282.2053441619 167.0679641351
|
|
|
|
1 2 1 1 248.5641802558 30.2566593912
|
|
1 2 2 1 -14.9491840340 -71.9257290226
|
|
1 2 3 1 142.8136793708 -111.2269704188
|
|
1 2 1 2 865.6408065652 0.0000000000
|
|
1 2 2 2 374.4629250491 206.5320291049
|
|
1 2 3 2 583.6194990396 384.4931440290
|
|
|
|
2 2 1 1 67.8191392673 -23.4631029187
|
|
2 2 2 1 296.5298177700 -22.4519235521
|
|
2 2 3 1 125.1277667630 -97.9810627725
|
|
2 2 1 2 332.4728655240 -375.6235319813
|
|
2 2 2 2 729.3140654909 0.0000000000
|
|
2 2 3 2 447.3582257908 360.4874893119
|
|
|
|
3 2 1 1 93.1581279077 49.0481661228
|
|
3 2 2 1 -14.7606232832 32.3152001132
|
|
3 2 3 1 281.6366536726 -166.7205636889
|
|
3 2 1 2 557.0570492824 -551.1484477363
|
|
3 2 2 2 461.4895132263 -608.9813157416
|
|
3 2 3 2 909.7200171446 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 35.1480735026 -2.0240056825
|
|
1 1 2 1 -0.3575452094 3.0180273058
|
|
1 1 3 1 1.4922927607 38.6420142571
|
|
1 1 1 2 14.5265263411 1.5965199282
|
|
1 1 2 2 -2.6812000851 5.4177678112
|
|
1 1 3 2 -1.2012134884 -5.1747226328
|
|
|
|
2 1 1 1 1.4213653912 4.6313088937
|
|
2 1 2 1 45.4973684326 -5.6253305169
|
|
2 1 3 1 3.3542034139 13.5562157599
|
|
2 1 1 2 -6.7014169823 6.6673698215
|
|
2 1 2 2 20.1911943557 1.3169392839
|
|
2 1 3 2 -7.8686891790 -5.9916252925
|
|
|
|
3 1 1 1 2.7735770325 -31.0744249889
|
|
3 1 2 1 2.6625835719 -2.3873016572
|
|
3 1 3 1 26.0473336983 -5.5435835857
|
|
3 1 1 2 1.3523754672 2.8626411331
|
|
3 1 2 2 -1.9837759949 -0.9393532697
|
|
3 1 3 2 11.9663167667 2.8645471406
|
|
|
|
1 2 1 1 14.5493645901 -1.5040537367
|
|
1 2 2 1 -2.7012201161 -5.3850722061
|
|
1 2 3 1 -1.2303558894 5.1753749485
|
|
1 2 1 2 35.1450639358 1.9582932605
|
|
1 2 2 2 -0.4262716892 -3.0358521419
|
|
1 2 3 2 1.4985990661 -38.5648202634
|
|
|
|
2 2 1 1 -6.7515656598 -6.7307552105
|
|
2 2 2 1 20.1874703870 -1.3475276701
|
|
2 2 3 1 -7.8925842129 5.9605446991
|
|
2 2 1 2 1.4003770086 -4.5542783019
|
|
2 2 2 2 45.5513284334 5.6318371833
|
|
2 2 3 2 3.3863754064 -13.5107488024
|
|
|
|
3 2 1 1 1.3336331353 -2.8487023252
|
|
3 2 2 1 -1.9483796477 0.9415370907
|
|
3 2 3 1 11.9684474446 -2.8382497796
|
|
3 2 1 2 2.7491155649 31.0840452229
|
|
3 2 2 2 2.6938653241 2.3564298391
|
|
3 2 3 2 26.0816988301 5.5224817800
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
|
|
Phonon energies in Hartree :
|
|
-2.444924E-02 -1.642866E-02 3.486098E-02 5.466141E-02 5.535271E-02
|
|
5.788322E-02
|
|
Phonon energies in meV :
|
|
- -6.652975E+02 -4.470466E+02 9.486156E+02 1.487412E+03 1.506224E+03
|
|
- 1.575083E+03
|
|
Phonon frequencies in cm-1 :
|
|
- -5.365987E+03 -3.605674E+03 7.651102E+03 1.199679E+04 1.214852E+04
|
|
- 1.270390E+04
|
|
Phonon frequencies in Thz :
|
|
- -1.608682E+02 -1.080954E+02 2.293743E+02 3.596548E+02 3.642034E+02
|
|
- 3.808533E+02
|
|
Phonon energies in Kelvin :
|
|
- -7.720449E+03 -5.187754E+03 1.100821E+04 1.726069E+04 1.747898E+04
|
|
- 1.827805E+04
|
|
Components of second-order derivatives of the electronic energy, EIGR2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -9.6266688727E+00 0.0000000000E+00
|
|
1 1 2 1 -5.6233613867E+00 9.3920862556E-05
|
|
1 1 3 1 -5.6233319352E+00 3.0335771125E-05
|
|
2 1 1 1 -5.6233613867E+00 -9.3920862556E-05
|
|
2 1 2 1 -9.9484205319E+00 0.0000000000E+00
|
|
2 1 3 1 -7.1904774485E+00 -8.7222252050E-05
|
|
3 1 1 1 -5.6233319352E+00 -3.0335771124E-05
|
|
3 1 2 1 -7.1904774485E+00 8.7222252050E-05
|
|
3 1 3 1 -9.9483624000E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 6.3235758031E-04 0.0000000000E+00
|
|
1 1 2 1 8.7329851376E-04 -1.9943561217E-08
|
|
1 1 3 1 8.7329363125E-04 -5.1532994694E-09
|
|
2 1 1 1 8.7329851376E-04 1.9943561217E-08
|
|
2 1 2 1 1.3769303035E-03 0.0000000000E+00
|
|
2 1 3 1 1.3769250305E-03 1.8084090366E-08
|
|
3 1 1 1 8.7329363125E-04 5.1532994694E-09
|
|
3 1 2 1 1.3769250305E-03 -1.8084090366E-08
|
|
3 1 3 1 1.3769197579E-03 0.0000000000E+00
|
|
|
|
================================================================================
|
|
|
|
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
|
|
Warning : the total shift must be computed through anaddb,
|
|
here, only the contribution of one q point is printed.
|
|
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
|
|
|
|
Eigenvalues (hartree) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
|
|
1.19964 1.29250 1.35614 1.35614
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
|
|
32.64385 35.17059 36.90247 36.90247
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 85 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.00076 -0.00203 -0.00286 -0.00286 -0.00253 -0.00253 -0.00104 -0.00399
|
|
-0.00523 -0.00227 0.00060 0.00060
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 85 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.02081 -0.05511 -0.07781 -0.07781 -0.06871 -0.06871 -0.02829 -0.10846
|
|
-0.14226 -0.06175 0.01620 0.01620
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 6.6750000000E+00 6.6750000000E+00 6.6750000000E+00 Bohr
|
|
amu 1.20110000E+01
|
|
diemac 6.00000000E+00
|
|
ecut 3.70000000E+01 Hartree
|
|
elph2_imagden 3.67493254E-03 Hartree
|
|
enunit 2
|
|
etotal11 -1.1945661669E+01
|
|
etotal14 1.3599043150E+01
|
|
etotal21 -1.1945661669E+01
|
|
etotal24 1.0290851216E+01
|
|
etotal31 -1.1945661669E+01
|
|
etotal34 1.0291594823E+01
|
|
etotal41 -1.1945661669E+01
|
|
etotal44 8.2570165316E+00
|
|
etotal51 -1.1945661669E+01
|
|
etotal54 1.2466256166E+01
|
|
etotal61 -1.1945661669E+01
|
|
etotal64 1.1518536343E+01
|
|
etotal71 -1.1945661669E+01
|
|
etotal74 1.1518363877E+01
|
|
etotal81 -1.1945661669E+01
|
|
etotal84 1.2465476027E+01
|
|
fcart11 -5.5524128298E-09 5.1737094103E-08 1.9869082783E-08
|
|
5.5524128298E-09 -5.1737094103E-08 -1.9869082783E-08
|
|
fcart14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart21 -5.5524128298E-09 5.1737094103E-08 1.9869082783E-08
|
|
5.5524128298E-09 -5.1737094103E-08 -1.9869082783E-08
|
|
fcart24 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart31 -5.5524128298E-09 5.1737094103E-08 1.9869082783E-08
|
|
5.5524128298E-09 -5.1737094103E-08 -1.9869082783E-08
|
|
fcart34 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart41 -5.5524128298E-09 5.1737094103E-08 1.9869082783E-08
|
|
5.5524128298E-09 -5.1737094103E-08 -1.9869082783E-08
|
|
fcart44 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart51 -5.5524128298E-09 5.1737094103E-08 1.9869082783E-08
|
|
5.5524128298E-09 -5.1737094103E-08 -1.9869082783E-08
|
|
fcart54 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart61 -5.5524128298E-09 5.1737094103E-08 1.9869082783E-08
|
|
5.5524128298E-09 -5.1737094103E-08 -1.9869082783E-08
|
|
fcart64 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart71 -5.5524128298E-09 5.1737094103E-08 1.9869082783E-08
|
|
5.5524128298E-09 -5.1737094103E-08 -1.9869082783E-08
|
|
fcart74 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart81 -5.5524128298E-09 5.1737094103E-08 1.9869082783E-08
|
|
5.5524128298E-09 -5.1737094103E-08 -1.9869082783E-08
|
|
fcart84 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 112
|
|
getden11 0
|
|
getden12 -1
|
|
getden13 -2
|
|
getden14 0
|
|
getden15 -4
|
|
getden16 -5
|
|
getden21 0
|
|
getden22 -1
|
|
getden23 -2
|
|
getden24 0
|
|
getden25 -4
|
|
getden26 -5
|
|
getden31 0
|
|
getden32 -1
|
|
getden33 -2
|
|
getden34 0
|
|
getden35 -4
|
|
getden36 -5
|
|
getden41 0
|
|
getden42 -1
|
|
getden43 -2
|
|
getden44 0
|
|
getden45 -4
|
|
getden46 -5
|
|
getden51 0
|
|
getden52 -1
|
|
getden53 -2
|
|
getden54 0
|
|
getden55 -4
|
|
getden56 -5
|
|
getden61 0
|
|
getden62 -1
|
|
getden63 -2
|
|
getden64 0
|
|
getden65 -4
|
|
getden66 -5
|
|
getden71 0
|
|
getden72 -1
|
|
getden73 -2
|
|
getden74 0
|
|
getden75 -4
|
|
getden76 -5
|
|
getden81 0
|
|
getden82 -1
|
|
getden83 -2
|
|
getden84 0
|
|
getden85 -4
|
|
getden86 -5
|
|
getwfk11 0
|
|
getwfk12 -1
|
|
getwfk13 -2
|
|
getwfk14 -3
|
|
getwfk15 -3
|
|
getwfk16 -4
|
|
getwfk21 0
|
|
getwfk22 -1
|
|
getwfk23 -2
|
|
getwfk24 -3
|
|
getwfk25 -3
|
|
getwfk26 -4
|
|
getwfk31 0
|
|
getwfk32 -1
|
|
getwfk33 -2
|
|
getwfk34 -3
|
|
getwfk35 -3
|
|
getwfk36 -4
|
|
getwfk41 0
|
|
getwfk42 -1
|
|
getwfk43 -2
|
|
getwfk44 -3
|
|
getwfk45 -3
|
|
getwfk46 -4
|
|
getwfk51 0
|
|
getwfk52 -1
|
|
getwfk53 -2
|
|
getwfk54 -3
|
|
getwfk55 -3
|
|
getwfk56 -4
|
|
getwfk61 0
|
|
getwfk62 -1
|
|
getwfk63 -2
|
|
getwfk64 -3
|
|
getwfk65 -3
|
|
getwfk66 -4
|
|
getwfk71 0
|
|
getwfk72 -1
|
|
getwfk73 -2
|
|
getwfk74 -3
|
|
getwfk75 -3
|
|
getwfk76 -4
|
|
getwfk81 0
|
|
getwfk82 -1
|
|
getwfk83 -2
|
|
getwfk84 -3
|
|
getwfk85 -3
|
|
getwfk86 -4
|
|
getwfq11 0
|
|
getwfq12 0
|
|
getwfq13 0
|
|
getwfq14 -1
|
|
getwfq15 0
|
|
getwfq16 -1
|
|
getwfq21 0
|
|
getwfq22 0
|
|
getwfq23 0
|
|
getwfq24 -1
|
|
getwfq25 0
|
|
getwfq26 -1
|
|
getwfq31 0
|
|
getwfq32 0
|
|
getwfq33 0
|
|
getwfq34 -1
|
|
getwfq35 0
|
|
getwfq36 -1
|
|
getwfq41 0
|
|
getwfq42 0
|
|
getwfq43 0
|
|
getwfq44 -1
|
|
getwfq45 0
|
|
getwfq46 -1
|
|
getwfq51 0
|
|
getwfq52 0
|
|
getwfq53 0
|
|
getwfq54 -1
|
|
getwfq55 0
|
|
getwfq56 -1
|
|
getwfq61 0
|
|
getwfq62 0
|
|
getwfq63 0
|
|
getwfq64 -1
|
|
getwfq65 0
|
|
getwfq66 -1
|
|
getwfq71 0
|
|
getwfq72 0
|
|
getwfq73 0
|
|
getwfq74 -1
|
|
getwfq75 0
|
|
getwfq76 -1
|
|
getwfq81 0
|
|
getwfq82 0
|
|
getwfq83 0
|
|
getwfq84 -1
|
|
getwfq85 0
|
|
getwfq86 -1
|
|
get1den11 0
|
|
get1den12 0
|
|
get1den13 0
|
|
get1den14 0
|
|
get1den15 -1
|
|
get1den16 -2
|
|
get1den21 0
|
|
get1den22 0
|
|
get1den23 0
|
|
get1den24 0
|
|
get1den25 -1
|
|
get1den26 -2
|
|
get1den31 0
|
|
get1den32 0
|
|
get1den33 0
|
|
get1den34 0
|
|
get1den35 -1
|
|
get1den36 -2
|
|
get1den41 0
|
|
get1den42 0
|
|
get1den43 0
|
|
get1den44 0
|
|
get1den45 -1
|
|
get1den46 -2
|
|
get1den51 0
|
|
get1den52 0
|
|
get1den53 0
|
|
get1den54 0
|
|
get1den55 -1
|
|
get1den56 -2
|
|
get1den61 0
|
|
get1den62 0
|
|
get1den63 0
|
|
get1den64 0
|
|
get1den65 -1
|
|
get1den66 -2
|
|
get1den71 0
|
|
get1den72 0
|
|
get1den73 0
|
|
get1den74 0
|
|
get1den75 -1
|
|
get1den76 -2
|
|
get1den81 0
|
|
get1den82 0
|
|
get1den83 0
|
|
get1den84 0
|
|
get1den85 -1
|
|
get1den86 -2
|
|
ieig2rf11 0
|
|
ieig2rf12 0
|
|
ieig2rf13 0
|
|
ieig2rf14 5
|
|
ieig2rf15 0
|
|
ieig2rf16 5
|
|
ieig2rf21 0
|
|
ieig2rf22 0
|
|
ieig2rf23 0
|
|
ieig2rf24 5
|
|
ieig2rf25 0
|
|
ieig2rf26 5
|
|
ieig2rf31 0
|
|
ieig2rf32 0
|
|
ieig2rf33 0
|
|
ieig2rf34 5
|
|
ieig2rf35 0
|
|
ieig2rf36 5
|
|
ieig2rf41 0
|
|
ieig2rf42 0
|
|
ieig2rf43 0
|
|
ieig2rf44 5
|
|
ieig2rf45 0
|
|
ieig2rf46 5
|
|
ieig2rf51 0
|
|
ieig2rf52 0
|
|
ieig2rf53 0
|
|
ieig2rf54 5
|
|
ieig2rf55 0
|
|
ieig2rf56 5
|
|
ieig2rf61 0
|
|
ieig2rf62 0
|
|
ieig2rf63 0
|
|
ieig2rf64 5
|
|
ieig2rf65 0
|
|
ieig2rf66 5
|
|
ieig2rf71 0
|
|
ieig2rf72 0
|
|
ieig2rf73 0
|
|
ieig2rf74 5
|
|
ieig2rf75 0
|
|
ieig2rf76 5
|
|
ieig2rf81 0
|
|
ieig2rf82 0
|
|
ieig2rf83 0
|
|
ieig2rf84 5
|
|
ieig2rf85 0
|
|
ieig2rf86 5
|
|
iscf11 7
|
|
iscf12 -2
|
|
iscf13 -2
|
|
iscf14 7
|
|
iscf15 -2
|
|
iscf16 -2
|
|
iscf21 7
|
|
iscf22 -2
|
|
iscf23 -2
|
|
iscf24 7
|
|
iscf25 -2
|
|
iscf26 -2
|
|
iscf31 7
|
|
iscf32 -2
|
|
iscf33 -2
|
|
iscf34 7
|
|
iscf35 -2
|
|
iscf36 -2
|
|
iscf41 7
|
|
iscf42 -2
|
|
iscf43 -2
|
|
iscf44 7
|
|
iscf45 -2
|
|
iscf46 -2
|
|
iscf51 7
|
|
iscf52 -2
|
|
iscf53 -2
|
|
iscf54 7
|
|
iscf55 -2
|
|
iscf56 -2
|
|
iscf61 7
|
|
iscf62 -2
|
|
iscf63 -2
|
|
iscf64 7
|
|
iscf65 -2
|
|
iscf66 -2
|
|
iscf71 7
|
|
iscf72 -2
|
|
iscf73 -2
|
|
iscf74 7
|
|
iscf75 -2
|
|
iscf76 -2
|
|
iscf81 7
|
|
iscf82 -2
|
|
iscf83 -2
|
|
iscf84 7
|
|
iscf85 -2
|
|
iscf86 -2
|
|
istwfk11 1 1 1 1 1 1 1 1
|
|
istwfk12 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk13 1 1 1 1 1 1 1 1
|
|
istwfk14 1 1 1 1 1 1 1 1
|
|
istwfk15 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk16 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk21 1 1 1 1 1 1 1 1
|
|
istwfk22 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk23 1 0 1 0 1 0 1 0
|
|
istwfk24 1 1 1 1 1 1 1 1
|
|
istwfk25 0 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
istwfk26 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk31 1 1 1 1 1 1 1 1
|
|
istwfk32 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk33 1 1 0 0 1 1 0 0
|
|
istwfk34 1 1 1 1 1 1 1 1
|
|
istwfk35 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
istwfk36 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk41 1 1 1 1 1 1 1 1
|
|
istwfk42 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk43 1 0 0 0 1 0 0 0
|
|
istwfk44 1 1 1 1 1 1 1 1
|
|
istwfk45 0 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
istwfk46 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk51 1 1 1 1 1 1 1 1
|
|
istwfk52 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk53 1 1 1 1 0 0 0 0
|
|
istwfk54 1 1 1 1 1 1 1 1
|
|
istwfk55 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
istwfk56 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk61 1 1 1 1 1 1 1 1
|
|
istwfk62 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk63 1 0 1 0 0 0 0 0
|
|
istwfk64 1 1 1 1 1 1 1 1
|
|
istwfk65 0 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
istwfk66 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk71 1 1 1 1 1 1 1 1
|
|
istwfk72 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk73 1 1 0 0 0 0 0 0
|
|
istwfk74 1 1 1 1 1 1 1 1
|
|
istwfk75 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
istwfk76 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk81 1 1 1 1 1 1 1 1
|
|
istwfk82 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
istwfk83 1 0 0 0 0 0 0 0
|
|
istwfk84 1 1 1 1 1 1 1 1
|
|
istwfk85 0 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
istwfk86 1 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 1 0 0
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
ixc -1012
|
|
jdtset 11 12 13 14 15 16 21 22 23 24
|
|
25 26 31 32 33 34 35 36 41 42
|
|
43 44 45 46 51 52 53 54 55 56
|
|
61 62 63 64 65 66 71 72 73 74
|
|
75 76 81 82 83 84 85 86
|
|
kpt11 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt12 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt13 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt14 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt15 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt16 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt21 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt22 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt23 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt24 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt25 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt26 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt31 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt32 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt33 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt34 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt35 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt36 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt41 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt42 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt43 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt44 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt45 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt46 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt51 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt52 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt53 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt54 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt55 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt56 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt61 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt62 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt63 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt64 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt65 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt66 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt71 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt72 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt73 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt74 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt75 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt76 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt81 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt82 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt83 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt84 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt85 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
kpt86 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 3.57142857E-02 3.57142857E-02
|
|
0.00000000E+00 7.14285714E-02 7.14285714E-02
|
|
0.00000000E+00 1.07142857E-01 1.07142857E-01
|
|
0.00000000E+00 1.42857143E-01 1.42857143E-01
|
|
0.00000000E+00 1.78571429E-01 1.78571429E-01
|
|
0.00000000E+00 2.14285714E-01 2.14285714E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.85714286E-01 2.85714286E-01
|
|
0.00000000E+00 3.21428571E-01 3.21428571E-01
|
|
0.00000000E+00 3.57142857E-01 3.57142857E-01
|
|
0.00000000E+00 3.92857143E-01 3.92857143E-01
|
|
0.00000000E+00 4.28571429E-01 4.28571429E-01
|
|
0.00000000E+00 4.64285714E-01 4.64285714E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
3.57142857E-02 5.00000000E-01 5.35714286E-01
|
|
7.14285714E-02 5.00000000E-01 5.71428571E-01
|
|
1.07142857E-01 5.00000000E-01 6.07142857E-01
|
|
1.42857143E-01 5.00000000E-01 6.42857143E-01
|
|
1.78571429E-01 5.00000000E-01 6.78571429E-01
|
|
2.14285714E-01 5.00000000E-01 7.14285714E-01
|
|
2.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
2.75000000E-01 4.75000000E-01 7.50000000E-01
|
|
3.00000000E-01 4.50000000E-01 7.50000000E-01
|
|
3.25000000E-01 4.25000000E-01 7.50000000E-01
|
|
3.50000000E-01 4.00000000E-01 7.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 7.50000000E-01
|
|
3.88888889E-01 3.88888889E-01 7.22222222E-01
|
|
4.02777778E-01 4.02777778E-01 6.94444444E-01
|
|
4.16666667E-01 4.16666667E-01 6.66666667E-01
|
|
4.30555556E-01 4.30555556E-01 6.38888889E-01
|
|
4.44444444E-01 4.44444444E-01 6.11111111E-01
|
|
4.58333333E-01 4.58333333E-01 5.83333333E-01
|
|
4.72222222E-01 4.72222222E-01 5.55555556E-01
|
|
4.86111111E-01 4.86111111E-01 5.27777778E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.75000000E-01 5.00000000E-01 5.25000000E-01
|
|
4.50000000E-01 5.00000000E-01 5.50000000E-01
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
kptopt11 1
|
|
kptopt12 -9
|
|
kptopt13 1
|
|
kptopt14 3
|
|
kptopt15 -9
|
|
kptopt16 -9
|
|
kptopt21 1
|
|
kptopt22 -9
|
|
kptopt23 1
|
|
kptopt24 3
|
|
kptopt25 -9
|
|
kptopt26 -9
|
|
kptopt31 1
|
|
kptopt32 -9
|
|
kptopt33 1
|
|
kptopt34 3
|
|
kptopt35 -9
|
|
kptopt36 -9
|
|
kptopt41 1
|
|
kptopt42 -9
|
|
kptopt43 1
|
|
kptopt44 3
|
|
kptopt45 -9
|
|
kptopt46 -9
|
|
kptopt51 1
|
|
kptopt52 -9
|
|
kptopt53 1
|
|
kptopt54 3
|
|
kptopt55 -9
|
|
kptopt56 -9
|
|
kptopt61 1
|
|
kptopt62 -9
|
|
kptopt63 1
|
|
kptopt64 3
|
|
kptopt65 -9
|
|
kptopt66 -9
|
|
kptopt71 1
|
|
kptopt72 -9
|
|
kptopt73 1
|
|
kptopt74 3
|
|
kptopt75 -9
|
|
kptopt76 -9
|
|
kptopt81 1
|
|
kptopt82 -9
|
|
kptopt83 1
|
|
kptopt84 3
|
|
kptopt85 -9
|
|
kptopt86 -9
|
|
kptrlatt 2 0 0 0 2 0 0 0 2
|
|
kptrlen11 9.43987553E+00
|
|
kptrlen12 3.00000000E+01
|
|
kptrlen13 9.43987553E+00
|
|
kptrlen14 9.43987553E+00
|
|
kptrlen15 3.00000000E+01
|
|
kptrlen16 3.00000000E+01
|
|
kptrlen21 9.43987553E+00
|
|
kptrlen22 3.00000000E+01
|
|
kptrlen23 9.43987553E+00
|
|
kptrlen24 9.43987553E+00
|
|
kptrlen25 3.00000000E+01
|
|
kptrlen26 3.00000000E+01
|
|
kptrlen31 9.43987553E+00
|
|
kptrlen32 3.00000000E+01
|
|
kptrlen33 9.43987553E+00
|
|
kptrlen34 9.43987553E+00
|
|
kptrlen35 3.00000000E+01
|
|
kptrlen36 3.00000000E+01
|
|
kptrlen41 9.43987553E+00
|
|
kptrlen42 3.00000000E+01
|
|
kptrlen43 9.43987553E+00
|
|
kptrlen44 9.43987553E+00
|
|
kptrlen45 3.00000000E+01
|
|
kptrlen46 3.00000000E+01
|
|
kptrlen51 9.43987553E+00
|
|
kptrlen52 3.00000000E+01
|
|
kptrlen53 9.43987553E+00
|
|
kptrlen54 9.43987553E+00
|
|
kptrlen55 3.00000000E+01
|
|
kptrlen56 3.00000000E+01
|
|
kptrlen61 9.43987553E+00
|
|
kptrlen62 3.00000000E+01
|
|
kptrlen63 9.43987553E+00
|
|
kptrlen64 9.43987553E+00
|
|
kptrlen65 3.00000000E+01
|
|
kptrlen66 3.00000000E+01
|
|
kptrlen71 9.43987553E+00
|
|
kptrlen72 3.00000000E+01
|
|
kptrlen73 9.43987553E+00
|
|
kptrlen74 9.43987553E+00
|
|
kptrlen75 3.00000000E+01
|
|
kptrlen76 3.00000000E+01
|
|
kptrlen81 9.43987553E+00
|
|
kptrlen82 3.00000000E+01
|
|
kptrlen83 9.43987553E+00
|
|
kptrlen84 9.43987553E+00
|
|
kptrlen85 3.00000000E+01
|
|
kptrlen86 3.00000000E+01
|
|
P mkmem11 8
|
|
P mkmem12 85
|
|
P mkmem13 8
|
|
P mkmem14 8
|
|
P mkmem15 85
|
|
P mkmem16 85
|
|
P mkmem21 8
|
|
P mkmem22 85
|
|
P mkmem23 8
|
|
P mkmem24 8
|
|
P mkmem25 85
|
|
P mkmem26 85
|
|
P mkmem31 8
|
|
P mkmem32 85
|
|
P mkmem33 8
|
|
P mkmem34 8
|
|
P mkmem35 85
|
|
P mkmem36 85
|
|
P mkmem41 8
|
|
P mkmem42 85
|
|
P mkmem43 8
|
|
P mkmem44 8
|
|
P mkmem45 85
|
|
P mkmem46 85
|
|
P mkmem51 8
|
|
P mkmem52 85
|
|
P mkmem53 8
|
|
P mkmem54 8
|
|
P mkmem55 85
|
|
P mkmem56 85
|
|
P mkmem61 8
|
|
P mkmem62 85
|
|
P mkmem63 8
|
|
P mkmem64 8
|
|
P mkmem65 85
|
|
P mkmem66 85
|
|
P mkmem71 8
|
|
P mkmem72 85
|
|
P mkmem73 8
|
|
P mkmem74 8
|
|
P mkmem75 85
|
|
P mkmem76 85
|
|
P mkmem81 8
|
|
P mkmem82 85
|
|
P mkmem83 8
|
|
P mkmem84 8
|
|
P mkmem85 85
|
|
P mkmem86 85
|
|
P mkqmem11 8
|
|
P mkqmem12 85
|
|
P mkqmem13 8
|
|
P mkqmem14 8
|
|
P mkqmem15 85
|
|
P mkqmem16 85
|
|
P mkqmem21 8
|
|
P mkqmem22 85
|
|
P mkqmem23 8
|
|
P mkqmem24 8
|
|
P mkqmem25 85
|
|
P mkqmem26 85
|
|
P mkqmem31 8
|
|
P mkqmem32 85
|
|
P mkqmem33 8
|
|
P mkqmem34 8
|
|
P mkqmem35 85
|
|
P mkqmem36 85
|
|
P mkqmem41 8
|
|
P mkqmem42 85
|
|
P mkqmem43 8
|
|
P mkqmem44 8
|
|
P mkqmem45 85
|
|
P mkqmem46 85
|
|
P mkqmem51 8
|
|
P mkqmem52 85
|
|
P mkqmem53 8
|
|
P mkqmem54 8
|
|
P mkqmem55 85
|
|
P mkqmem56 85
|
|
P mkqmem61 8
|
|
P mkqmem62 85
|
|
P mkqmem63 8
|
|
P mkqmem64 8
|
|
P mkqmem65 85
|
|
P mkqmem66 85
|
|
P mkqmem71 8
|
|
P mkqmem72 85
|
|
P mkqmem73 8
|
|
P mkqmem74 8
|
|
P mkqmem75 85
|
|
P mkqmem76 85
|
|
P mkqmem81 8
|
|
P mkqmem82 85
|
|
P mkqmem83 8
|
|
P mkqmem84 8
|
|
P mkqmem85 85
|
|
P mkqmem86 85
|
|
P mk1mem11 8
|
|
P mk1mem12 85
|
|
P mk1mem13 8
|
|
P mk1mem14 8
|
|
P mk1mem15 85
|
|
P mk1mem16 85
|
|
P mk1mem21 8
|
|
P mk1mem22 85
|
|
P mk1mem23 8
|
|
P mk1mem24 8
|
|
P mk1mem25 85
|
|
P mk1mem26 85
|
|
P mk1mem31 8
|
|
P mk1mem32 85
|
|
P mk1mem33 8
|
|
P mk1mem34 8
|
|
P mk1mem35 85
|
|
P mk1mem36 85
|
|
P mk1mem41 8
|
|
P mk1mem42 85
|
|
P mk1mem43 8
|
|
P mk1mem44 8
|
|
P mk1mem45 85
|
|
P mk1mem46 85
|
|
P mk1mem51 8
|
|
P mk1mem52 85
|
|
P mk1mem53 8
|
|
P mk1mem54 8
|
|
P mk1mem55 85
|
|
P mk1mem56 85
|
|
P mk1mem61 8
|
|
P mk1mem62 85
|
|
P mk1mem63 8
|
|
P mk1mem64 8
|
|
P mk1mem65 85
|
|
P mk1mem66 85
|
|
P mk1mem71 8
|
|
P mk1mem72 85
|
|
P mk1mem73 8
|
|
P mk1mem74 8
|
|
P mk1mem75 85
|
|
P mk1mem76 85
|
|
P mk1mem81 8
|
|
P mk1mem82 85
|
|
P mk1mem83 8
|
|
P mk1mem84 8
|
|
P mk1mem85 85
|
|
P mk1mem86 85
|
|
natom 2
|
|
nband11 12
|
|
nband12 12
|
|
nband13 12
|
|
nband14 12
|
|
nband15 12
|
|
nband16 12
|
|
nband21 12
|
|
nband22 12
|
|
nband23 12
|
|
nband24 12
|
|
nband25 12
|
|
nband26 12
|
|
nband31 12
|
|
nband32 12
|
|
nband33 12
|
|
nband34 12
|
|
nband35 12
|
|
nband36 12
|
|
nband41 12
|
|
nband42 12
|
|
nband43 12
|
|
nband44 12
|
|
nband45 12
|
|
nband46 12
|
|
nband51 12
|
|
nband52 12
|
|
nband53 12
|
|
nband54 12
|
|
nband55 12
|
|
nband56 12
|
|
nband61 12
|
|
nband62 12
|
|
nband63 12
|
|
nband64 12
|
|
nband65 12
|
|
nband66 12
|
|
nband71 12
|
|
nband72 12
|
|
nband73 12
|
|
nband74 12
|
|
nband75 12
|
|
nband76 12
|
|
nband81 12
|
|
nband82 12
|
|
nband83 12
|
|
nband84 12
|
|
nband85 12
|
|
nband86 12
|
|
nbdbuf11 0
|
|
nbdbuf12 2
|
|
nbdbuf13 2
|
|
nbdbuf14 2
|
|
nbdbuf15 2
|
|
nbdbuf16 2
|
|
nbdbuf21 0
|
|
nbdbuf22 2
|
|
nbdbuf23 2
|
|
nbdbuf24 2
|
|
nbdbuf25 2
|
|
nbdbuf26 2
|
|
nbdbuf31 0
|
|
nbdbuf32 2
|
|
nbdbuf33 2
|
|
nbdbuf34 2
|
|
nbdbuf35 2
|
|
nbdbuf36 2
|
|
nbdbuf41 0
|
|
nbdbuf42 2
|
|
nbdbuf43 2
|
|
nbdbuf44 2
|
|
nbdbuf45 2
|
|
nbdbuf46 2
|
|
nbdbuf51 0
|
|
nbdbuf52 2
|
|
nbdbuf53 2
|
|
nbdbuf54 2
|
|
nbdbuf55 2
|
|
nbdbuf56 2
|
|
nbdbuf61 0
|
|
nbdbuf62 2
|
|
nbdbuf63 2
|
|
nbdbuf64 2
|
|
nbdbuf65 2
|
|
nbdbuf66 2
|
|
nbdbuf71 0
|
|
nbdbuf72 2
|
|
nbdbuf73 2
|
|
nbdbuf74 2
|
|
nbdbuf75 2
|
|
nbdbuf76 2
|
|
nbdbuf81 0
|
|
nbdbuf82 2
|
|
nbdbuf83 2
|
|
nbdbuf84 2
|
|
nbdbuf85 2
|
|
nbdbuf86 2
|
|
ndtset 48
|
|
ndivsm11 0
|
|
ndivsm12 5
|
|
ndivsm13 0
|
|
ndivsm14 0
|
|
ndivsm15 5
|
|
ndivsm16 5
|
|
ndivsm21 0
|
|
ndivsm22 5
|
|
ndivsm23 0
|
|
ndivsm24 0
|
|
ndivsm25 5
|
|
ndivsm26 5
|
|
ndivsm31 0
|
|
ndivsm32 5
|
|
ndivsm33 0
|
|
ndivsm34 0
|
|
ndivsm35 5
|
|
ndivsm36 5
|
|
ndivsm41 0
|
|
ndivsm42 5
|
|
ndivsm43 0
|
|
ndivsm44 0
|
|
ndivsm45 5
|
|
ndivsm46 5
|
|
ndivsm51 0
|
|
ndivsm52 5
|
|
ndivsm53 0
|
|
ndivsm54 0
|
|
ndivsm55 5
|
|
ndivsm56 5
|
|
ndivsm61 0
|
|
ndivsm62 5
|
|
ndivsm63 0
|
|
ndivsm64 0
|
|
ndivsm65 5
|
|
ndivsm66 5
|
|
ndivsm71 0
|
|
ndivsm72 5
|
|
ndivsm73 0
|
|
ndivsm74 0
|
|
ndivsm75 5
|
|
ndivsm76 5
|
|
ndivsm81 0
|
|
ndivsm82 5
|
|
ndivsm83 0
|
|
ndivsm84 0
|
|
ndivsm85 5
|
|
ndivsm86 5
|
|
ngfft 27 27 27
|
|
nkpt11 8
|
|
nkpt12 85
|
|
nkpt13 8
|
|
nkpt14 8
|
|
nkpt15 85
|
|
nkpt16 85
|
|
nkpt21 8
|
|
nkpt22 85
|
|
nkpt23 8
|
|
nkpt24 8
|
|
nkpt25 85
|
|
nkpt26 85
|
|
nkpt31 8
|
|
nkpt32 85
|
|
nkpt33 8
|
|
nkpt34 8
|
|
nkpt35 85
|
|
nkpt36 85
|
|
nkpt41 8
|
|
nkpt42 85
|
|
nkpt43 8
|
|
nkpt44 8
|
|
nkpt45 85
|
|
nkpt46 85
|
|
nkpt51 8
|
|
nkpt52 85
|
|
nkpt53 8
|
|
nkpt54 8
|
|
nkpt55 85
|
|
nkpt56 85
|
|
nkpt61 8
|
|
nkpt62 85
|
|
nkpt63 8
|
|
nkpt64 8
|
|
nkpt65 85
|
|
nkpt66 85
|
|
nkpt71 8
|
|
nkpt72 85
|
|
nkpt73 8
|
|
nkpt74 8
|
|
nkpt75 85
|
|
nkpt76 85
|
|
nkpt81 8
|
|
nkpt82 85
|
|
nkpt83 8
|
|
nkpt84 8
|
|
nkpt85 85
|
|
nkpt86 85
|
|
nqpt11 0
|
|
nqpt12 0
|
|
nqpt13 1
|
|
nqpt14 1
|
|
nqpt15 1
|
|
nqpt16 1
|
|
nqpt21 0
|
|
nqpt22 0
|
|
nqpt23 1
|
|
nqpt24 1
|
|
nqpt25 1
|
|
nqpt26 1
|
|
nqpt31 0
|
|
nqpt32 0
|
|
nqpt33 1
|
|
nqpt34 1
|
|
nqpt35 1
|
|
nqpt36 1
|
|
nqpt41 0
|
|
nqpt42 0
|
|
nqpt43 1
|
|
nqpt44 1
|
|
nqpt45 1
|
|
nqpt46 1
|
|
nqpt51 0
|
|
nqpt52 0
|
|
nqpt53 1
|
|
nqpt54 1
|
|
nqpt55 1
|
|
nqpt56 1
|
|
nqpt61 0
|
|
nqpt62 0
|
|
nqpt63 1
|
|
nqpt64 1
|
|
nqpt65 1
|
|
nqpt66 1
|
|
nqpt71 0
|
|
nqpt72 0
|
|
nqpt73 1
|
|
nqpt74 1
|
|
nqpt75 1
|
|
nqpt76 1
|
|
nqpt81 0
|
|
nqpt82 0
|
|
nqpt83 1
|
|
nqpt84 1
|
|
nqpt85 1
|
|
nqpt86 1
|
|
nstep11 30
|
|
nstep12 50
|
|
nstep13 30
|
|
nstep14 30
|
|
nstep15 1
|
|
nstep16 30
|
|
nstep21 30
|
|
nstep22 50
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nstep23 30
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nstep24 30
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nstep25 1
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nstep26 30
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nstep31 30
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nstep32 50
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nstep33 30
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nstep34 30
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nstep35 1
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nstep36 30
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nstep41 30
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nstep42 50
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nstep43 30
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nstep44 30
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nstep45 1
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nstep46 30
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nstep51 30
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nstep52 50
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nstep53 30
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nstep54 30
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nstep55 1
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nstep56 30
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nstep61 30
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nstep62 50
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nstep63 30
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nstep64 30
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nstep65 1
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nstep66 30
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nstep71 30
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nstep72 50
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nstep73 30
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nstep74 30
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nstep75 1
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nstep76 30
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nstep81 30
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nstep82 50
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nstep83 30
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nstep84 30
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nstep85 1
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nstep86 30
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nsym 1
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ntypat 1
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occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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optdriver11 0
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optdriver12 0
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optdriver13 0
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optdriver14 1
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optdriver15 0
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optdriver16 1
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optdriver21 0
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optdriver22 0
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optdriver23 0
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optdriver24 1
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optdriver25 0
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optdriver26 1
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optdriver31 0
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optdriver32 0
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optdriver33 0
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optdriver35 0
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optdriver36 1
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optdriver42 0
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optdriver43 0
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optdriver46 1
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optdriver51 0
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optdriver52 0
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optdriver53 0
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optdriver54 1
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optdriver55 0
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optdriver56 1
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optdriver61 0
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optdriver62 0
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optdriver63 0
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optdriver72 0
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optdriver73 0
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optdriver76 1
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optdriver82 0
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optdriver83 0
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optdriver84 1
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optdriver85 0
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optdriver86 1
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prtpot11 0
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prtpot13 0
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prtpot14 1
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prtpot15 0
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prtpot16 1
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prtpot21 0
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prtpot22 0
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prtpot23 0
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prtpot24 1
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prtpot25 0
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prtpot32 0
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prtpot41 0
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prtpot43 0
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prtpot44 1
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prtpot51 0
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prtpot53 0
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prtpot72 0
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prtpot73 0
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prtpot74 1
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prtpot75 0
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prtpot81 0
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prtpot83 0
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qpt11 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt13 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt14 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt15 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt21 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt22 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt23 5.00000000E-01 0.00000000E+00 0.00000000E+00
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qpt24 5.00000000E-01 0.00000000E+00 0.00000000E+00
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qpt25 5.00000000E-01 0.00000000E+00 0.00000000E+00
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qpt26 5.00000000E-01 0.00000000E+00 0.00000000E+00
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qpt31 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt32 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt33 0.00000000E+00 5.00000000E-01 0.00000000E+00
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qpt34 0.00000000E+00 5.00000000E-01 0.00000000E+00
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qpt35 0.00000000E+00 5.00000000E-01 0.00000000E+00
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qpt36 0.00000000E+00 5.00000000E-01 0.00000000E+00
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qpt41 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt42 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt43 5.00000000E-01 5.00000000E-01 0.00000000E+00
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qpt44 5.00000000E-01 5.00000000E-01 0.00000000E+00
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qpt45 5.00000000E-01 5.00000000E-01 0.00000000E+00
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qpt46 5.00000000E-01 5.00000000E-01 0.00000000E+00
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qpt51 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt52 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt53 0.00000000E+00 0.00000000E+00 5.00000000E-01
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qpt54 0.00000000E+00 0.00000000E+00 5.00000000E-01
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qpt55 0.00000000E+00 0.00000000E+00 5.00000000E-01
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qpt56 0.00000000E+00 0.00000000E+00 5.00000000E-01
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qpt61 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt62 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt63 5.00000000E-01 0.00000000E+00 5.00000000E-01
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qpt64 5.00000000E-01 0.00000000E+00 5.00000000E-01
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qpt65 5.00000000E-01 0.00000000E+00 5.00000000E-01
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qpt66 5.00000000E-01 0.00000000E+00 5.00000000E-01
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qpt71 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt72 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt73 0.00000000E+00 5.00000000E-01 5.00000000E-01
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qpt74 0.00000000E+00 5.00000000E-01 5.00000000E-01
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qpt75 0.00000000E+00 5.00000000E-01 5.00000000E-01
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qpt76 0.00000000E+00 5.00000000E-01 5.00000000E-01
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qpt81 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt82 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt83 5.00000000E-01 5.00000000E-01 5.00000000E-01
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qpt84 5.00000000E-01 5.00000000E-01 5.00000000E-01
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qpt85 5.00000000E-01 5.00000000E-01 5.00000000E-01
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qpt86 5.00000000E-01 5.00000000E-01 5.00000000E-01
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rfphon11 0
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rfphon12 0
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rfphon13 0
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rfphon14 1
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rfphon15 0
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rfphon16 1
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rfphon21 0
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rfphon22 0
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rfphon23 0
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rfphon24 1
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rfphon25 0
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rfphon26 1
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rfphon31 0
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rfphon32 0
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rfphon33 0
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rfphon34 1
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rfphon35 0
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rfphon36 1
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rfphon41 0
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rfphon42 0
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rfphon43 0
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rfphon44 1
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rfphon45 0
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rfphon46 1
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rfphon51 0
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rfphon52 0
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rfphon53 0
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rfphon54 1
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rfphon55 0
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rfphon56 1
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rfphon61 0
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rfphon62 0
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rfphon63 0
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rfphon64 1
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rfphon65 0
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rfphon66 1
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rfphon71 0
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rfphon72 0
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rfphon73 0
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rfphon74 1
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rfphon75 0
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rfphon76 1
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rfphon81 0
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rfphon82 0
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rfphon83 0
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rfphon84 1
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rfphon85 0
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rfphon86 1
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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shiftk11 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk12 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk13 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk14 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk15 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk16 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk21 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk22 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk23 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk24 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk25 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk26 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk31 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk32 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk33 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk34 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk35 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk36 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk41 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk42 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk43 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk44 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk45 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk46 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk51 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk52 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk53 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk54 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk55 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk56 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk61 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk62 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk63 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk64 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk65 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk66 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk71 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk72 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk73 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk74 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk75 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk76 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk81 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk82 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk83 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk84 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk85 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk86 5.00000000E-01 5.00000000E-01 5.00000000E-01
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smdelta11 0
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smdelta12 0
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smdelta13 0
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smdelta14 1
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smdelta15 0
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smdelta16 1
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smdelta21 0
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smdelta22 0
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smdelta23 0
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smdelta24 1
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smdelta25 0
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smdelta26 1
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smdelta31 0
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smdelta32 0
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smdelta33 0
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smdelta34 1
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smdelta35 0
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smdelta36 1
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smdelta41 0
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smdelta42 0
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smdelta43 0
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smdelta44 1
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smdelta45 0
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smdelta46 1
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smdelta51 0
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smdelta52 0
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smdelta53 0
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smdelta54 1
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smdelta55 0
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smdelta56 1
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smdelta61 0
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smdelta62 0
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smdelta63 0
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smdelta64 1
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smdelta65 0
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smdelta66 1
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smdelta71 0
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smdelta72 0
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smdelta73 0
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smdelta74 1
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smdelta75 0
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smdelta76 1
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smdelta81 0
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smdelta82 0
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smdelta83 0
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smdelta84 1
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smdelta85 0
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smdelta86 1
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spgroup 1
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strten11 -1.1196995372E-03 -1.1196996793E-03 -1.1196996258E-03
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-2.3763356006E-10 1.6088623051E-09 5.4622036074E-10
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strten14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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strten21 -1.1196995372E-03 -1.1196996793E-03 -1.1196996258E-03
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-2.3763356006E-10 1.6088623051E-09 5.4622036074E-10
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strten24 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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strten31 -1.1196995372E-03 -1.1196996793E-03 -1.1196996258E-03
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-2.3763356006E-10 1.6088623051E-09 5.4622036074E-10
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strten34 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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strten41 -1.1196995372E-03 -1.1196996793E-03 -1.1196996258E-03
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-2.3763356006E-10 1.6088623051E-09 5.4622036074E-10
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strten44 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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strten51 -1.1196995372E-03 -1.1196996793E-03 -1.1196996258E-03
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-2.3763356006E-10 1.6088623051E-09 5.4622036074E-10
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strten54 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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strten61 -1.1196995372E-03 -1.1196996793E-03 -1.1196996258E-03
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-2.3763356006E-10 1.6088623051E-09 5.4622036074E-10
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strten64 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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strten71 -1.1196995372E-03 -1.1196996793E-03 -1.1196996258E-03
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-2.3763356006E-10 1.6088623051E-09 5.4622036074E-10
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strten74 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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strten81 -1.1196995372E-03 -1.1196996793E-03 -1.1196996258E-03
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-2.3763356006E-10 1.6088623051E-09 5.4622036074E-10
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strten84 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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tolvrs11 1.00000000E-08
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tolvrs12 0.00000000E+00
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tolvrs13 0.00000000E+00
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tolvrs14 0.00000000E+00
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tolvrs15 0.00000000E+00
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tolvrs16 0.00000000E+00
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tolvrs21 1.00000000E-08
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tolvrs22 0.00000000E+00
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tolvrs23 0.00000000E+00
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tolvrs24 0.00000000E+00
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tolvrs25 0.00000000E+00
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tolvrs26 0.00000000E+00
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tolvrs31 1.00000000E-08
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tolvrs32 0.00000000E+00
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tolvrs33 0.00000000E+00
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tolvrs34 0.00000000E+00
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tolvrs35 0.00000000E+00
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tolvrs36 0.00000000E+00
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tolvrs41 1.00000000E-08
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tolvrs42 0.00000000E+00
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tolvrs43 0.00000000E+00
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tolvrs44 0.00000000E+00
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tolvrs45 0.00000000E+00
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tolvrs46 0.00000000E+00
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tolvrs51 1.00000000E-08
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tolvrs52 0.00000000E+00
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tolvrs53 0.00000000E+00
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tolvrs54 0.00000000E+00
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tolvrs55 0.00000000E+00
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tolvrs56 0.00000000E+00
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tolvrs61 1.00000000E-08
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tolvrs62 0.00000000E+00
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tolvrs63 0.00000000E+00
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tolvrs64 0.00000000E+00
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tolvrs65 0.00000000E+00
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tolvrs66 0.00000000E+00
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tolvrs71 1.00000000E-08
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tolvrs72 0.00000000E+00
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tolvrs73 0.00000000E+00
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tolvrs74 0.00000000E+00
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tolvrs75 0.00000000E+00
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tolvrs76 0.00000000E+00
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tolvrs81 1.00000000E-08
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tolvrs82 0.00000000E+00
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tolvrs83 0.00000000E+00
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tolvrs84 0.00000000E+00
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tolvrs85 0.00000000E+00
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tolvrs86 0.00000000E+00
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tolwfr11 0.00000000E+00
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tolwfr12 1.00000000E-08
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tolwfr13 1.00000000E-08
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tolwfr14 1.00000000E-08
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tolwfr15 1.00000000E-08
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tolwfr16 1.00000000E-08
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tolwfr21 0.00000000E+00
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tolwfr22 1.00000000E-08
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tolwfr23 1.00000000E-08
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tolwfr24 1.00000000E-08
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tolwfr25 1.00000000E-08
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tolwfr26 1.00000000E-08
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tolwfr31 0.00000000E+00
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tolwfr32 1.00000000E-08
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tolwfr33 1.00000000E-08
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tolwfr34 1.00000000E-08
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tolwfr35 1.00000000E-08
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|
tolwfr36 1.00000000E-08
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tolwfr41 0.00000000E+00
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|
tolwfr42 1.00000000E-08
|
|
tolwfr43 1.00000000E-08
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|
tolwfr44 1.00000000E-08
|
|
tolwfr45 1.00000000E-08
|
|
tolwfr46 1.00000000E-08
|
|
tolwfr51 0.00000000E+00
|
|
tolwfr52 1.00000000E-08
|
|
tolwfr53 1.00000000E-08
|
|
tolwfr54 1.00000000E-08
|
|
tolwfr55 1.00000000E-08
|
|
tolwfr56 1.00000000E-08
|
|
tolwfr61 0.00000000E+00
|
|
tolwfr62 1.00000000E-08
|
|
tolwfr63 1.00000000E-08
|
|
tolwfr64 1.00000000E-08
|
|
tolwfr65 1.00000000E-08
|
|
tolwfr66 1.00000000E-08
|
|
tolwfr71 0.00000000E+00
|
|
tolwfr72 1.00000000E-08
|
|
tolwfr73 1.00000000E-08
|
|
tolwfr74 1.00000000E-08
|
|
tolwfr75 1.00000000E-08
|
|
tolwfr76 1.00000000E-08
|
|
tolwfr81 0.00000000E+00
|
|
tolwfr82 1.00000000E-08
|
|
tolwfr83 1.00000000E-08
|
|
tolwfr84 1.00000000E-08
|
|
tolwfr85 1.00000000E-08
|
|
tolwfr86 1.00000000E-08
|
|
typat 1 1
|
|
wtk11 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
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wtk12 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000
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wtk13 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
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|
0.12500 0.12500
|
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wtk14 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
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0.12500 0.12500
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wtk15 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000
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wtk16 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000
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wtk21 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
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0.12500 0.12500
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wtk22 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000
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wtk23 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
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wtk24 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
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0.12500 0.12500
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wtk25 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000
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wtk26 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000
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wtk31 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
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0.12500 0.12500
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wtk32 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000
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wtk33 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
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0.12500 0.12500
|
|
wtk34 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
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0.12500 0.12500
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wtk35 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000
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wtk36 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000
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wtk41 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
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0.12500 0.12500
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wtk42 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000
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wtk43 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
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wtk44 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
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0.12500 0.12500
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wtk45 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000
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wtk46 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000
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wtk51 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
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0.12500 0.12500
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wtk52 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000
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wtk53 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
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0.12500 0.12500
|
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wtk54 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
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0.12500 0.12500
|
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wtk55 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000
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wtk56 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000
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wtk61 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
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0.12500 0.12500
|
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wtk62 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000
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wtk63 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
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0.12500 0.12500
|
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wtk64 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
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0.12500 0.12500
|
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wtk65 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000
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wtk66 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000
|
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wtk71 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
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wtk72 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
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1.00000 1.00000
|
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wtk73 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk74 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk75 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000
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wtk76 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk81 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk82 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk83 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk84 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk85 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk86 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
outvars : Printing only first 50 k-points.
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
8.8306446683E-01 8.8306446683E-01 8.8306446683E-01
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.6687500000E+00 1.6687500000E+00 1.6687500000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 6.00000
|
|
|
|
================================================================================
|
|
|
|
The spacegroup number, the magnetic point group, and/or the number of symmetries
|
|
have changed between the initial recognition based on the input file
|
|
and a postprocessing based on the final acell, rprim, and xred.
|
|
More details in the log file.
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] Specification of an extensible and portable file format for electronic structure and crystallographic data
|
|
- X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,
|
|
- Comput. Material Science 43, 1056 (2008).
|
|
- Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008
|
|
-
|
|
- [2] Verification of first-principles codes: Comparison of total energies, phonon frequencies,
|
|
- electron--phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo
|
|
- S. Ponce, G. Antonius, P. Boulanger, E. Cannuccia, A. Marini, M. Cote and X. Gonze. Computational Material Science 83, 341 (2014)
|
|
- Comment: the temperature-dependence of the electronic structure is computed (or the zero-point renormalisation).
|
|
- Strong suggestion to cite this paper in your publications.
|
|
- DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#ponce2014
|
|
-
|
|
- [3] Temperature dependence of the electronic structure of semiconductors and insulators
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- S. Ponce, Y. Gillet, J. Laflamme Janssen, A. Marini, M. Verstraete and X. Gonze. J. Chem. Phys. 143, 102813 (2015)
|
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- Comment: the temperature-dependence of the electronic structure is computed (or the zero-point renormalisation).
|
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- Strong suggestion to cite this paper in your publications.
|
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#ponce2015
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-
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- [4] Libxc: A library of exchange and correlation functionals for density functional theory.
|
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- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
|
|
- Comment: to be cited when LibXC is used (negative value of ixc)
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|
- Strong suggestion to cite this paper.
|
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
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-
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- [5] The Abinit project: Impact, environment and recent developments.
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- Computer Phys. Comm. 248, 107042 (2020).
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- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
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- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
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- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
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- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
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- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
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- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [6] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
|
|
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
|
|
-
|
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- [7] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
|
|
- interatomic force constants from density-functional perturbation theory,
|
|
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
|
|
-
|
|
- [8] Optimized norm-conserving Vanderbilt pseudopotentials.
|
|
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
|
|
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
|
|
-
|
|
- [9] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [10] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
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- Proc. 0 individual time (sec): cpu= 2372.3 wall= 2375.3
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================================================================================
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Calculation completed.
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.Delivered 765 WARNINGs and 339 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 2372.3 wall= 2375.3
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