mirror of https://github.com/abinit/abinit.git
24764 lines
1.5 MiB
24764 lines
1.5 MiB
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.Version 7.7.1 of ABINIT
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.(MPI version, prepared for a x86_64_linux_gnu4.7 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 : Mon 24 Feb 2014.
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- ( at 00h49 )
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- input file -> t90.in
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- output file -> t90.out
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- root for input files -> t90i
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- root for output files -> t90o
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DATASET 1 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 7 xclevel = 1
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lmnmax = 2 lnmax = 2 mband = 10 mffmem = 1
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P mgfft = 16 mkmem = 12 mpssoang= 3 mpw = 98
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mqgrid = 3001 natom = 2 nfft = 1600 nkpt = 12
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nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 7
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================================================================================
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P This job should need less than 1.974 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.181 Mbytes ; DEN or POT disk file : 0.014 Mbytes.
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================================================================================
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DATASET 2 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2 (RF).
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intxc = 0 iscf = 7 xclevel = 1 lmnmax = 2
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lnmax = 2 mband = 10 mffmem = 1 mgfft = 16
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P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 3
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mpw = 104 mqgrid = 3001 natom = 2 nfft = 1600
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nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
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occopt = 7
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================================================================================
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P This job should need less than 4.991 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.018 Mbytes ; DEN or POT disk file : 0.014 Mbytes.
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================================================================================
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DATASET 3 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3 (RF).
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intxc = 0 iscf = 7 xclevel = 1 lmnmax = 2
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lnmax = 2 mband = 10 mffmem = 1 mgfft = 16
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P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 3
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mpw = 104 mqgrid = 3001 natom = 2 nfft = 1600
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nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
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occopt = 7
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================================================================================
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P This job should need less than 5.082 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.018 Mbytes ; DEN or POT disk file : 0.014 Mbytes.
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================================================================================
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DATASET 4 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4 (RF).
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intxc = 0 iscf = 7 xclevel = 1 lmnmax = 2
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lnmax = 2 mband = 10 mffmem = 1 mgfft = 16
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P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 3
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mpw = 104 mqgrid = 3001 natom = 2 nfft = 1600
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nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
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occopt = 7
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================================================================================
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P This job should need less than 5.082 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.018 Mbytes ; DEN or POT disk file : 0.014 Mbytes.
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================================================================================
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DATASET 5 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 5 (RF).
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intxc = 0 iscf = 7 xclevel = 1 lmnmax = 2
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lnmax = 2 mband = 10 mffmem = 1 mgfft = 16
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P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 3
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mpw = 104 mqgrid = 3001 natom = 2 nfft = 1600
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nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
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occopt = 7
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================================================================================
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P This job should need less than 5.082 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.018 Mbytes ; DEN or POT disk file : 0.014 Mbytes.
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================================================================================
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DATASET 6 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 6 (RF).
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intxc = 0 iscf = -3 xclevel = 1 lmnmax = 2
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lnmax = 2 mband = 10 mffmem = 1 mgfft = 16
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P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 3
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mpw = 104 mqgrid = 3001 natom = 2 nfft = 1600
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nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
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occopt = 7
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================================================================================
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P This job should need less than 4.979 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.018 Mbytes ; DEN or POT disk file : 0.014 Mbytes.
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================================================================================
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DATASET 7 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 7.
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intxc = 0 ionmov = 0 iscf = 7 xclevel = 1
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lmnmax = 2 lnmax = 2 mband = 10 mffmem = 1
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P mgfft = 16 mkmem = 64 mpssoang= 3 mpw = 98
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mqgrid = 3001 natom = 2 nfft = 1600 nkpt = 64
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nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 7
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================================================================================
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P This job should need less than 2.889 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.959 Mbytes ; DEN or POT disk file : 0.014 Mbytes.
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================================================================================
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DATASET 8 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 8 (RF).
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intxc = 0 iscf = -2 xclevel = 1 lmnmax = 2
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lnmax = 2 mband = 10 mffmem = 1 mgfft = 16
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P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 3
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mpw = 104 mqgrid = 3001 natom = 2 nfft = 1600
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nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
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occopt = 7
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================================================================================
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P This job should need less than 4.979 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.018 Mbytes ; DEN or POT disk file : 0.014 Mbytes.
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================================================================================
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DATASET 9 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 9 (RF).
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intxc = 0 iscf = -2 xclevel = 1 lmnmax = 2
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lnmax = 2 mband = 10 mffmem = 1 mgfft = 16
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P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 3
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mpw = 104 mqgrid = 3001 natom = 2 nfft = 1600
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nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
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occopt = 7
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================================================================================
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P This job should need less than 5.058 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.018 Mbytes ; DEN or POT disk file : 0.014 Mbytes.
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================================================================================
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DATASET 10 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 10 (RF).
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intxc = 0 iscf = -2 xclevel = 1 lmnmax = 2
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lnmax = 2 mband = 10 mffmem = 1 mgfft = 16
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P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 3
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mpw = 104 mqgrid = 3001 natom = 2 nfft = 1600
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nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
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occopt = 7
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================================================================================
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P This job should need less than 5.058 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.018 Mbytes ; DEN or POT disk file : 0.014 Mbytes.
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================================================================================
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DATASET 11 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 11 (RF).
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intxc = 0 iscf = -2 xclevel = 1 lmnmax = 2
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lnmax = 2 mband = 10 mffmem = 1 mgfft = 16
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P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 3
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mpw = 104 mqgrid = 3001 natom = 2 nfft = 1600
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nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
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occopt = 7
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================================================================================
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P This job should need less than 5.058 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.018 Mbytes ; DEN or POT disk file : 0.014 Mbytes.
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================================================================================
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DATASET 12 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 12 (RF).
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intxc = 0 iscf = -3 xclevel = 1 lmnmax = 2
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lnmax = 2 mband = 10 mffmem = 1 mgfft = 16
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P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 3
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mpw = 104 mqgrid = 3001 natom = 2 nfft = 1600
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nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
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occopt = 7
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================================================================================
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P This job should need less than 4.979 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.018 Mbytes ; DEN or POT disk file : 0.014 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- accesswff0 = 0 , fftalg0 =112 , wfoptalg0 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 5.5762038729E+00 5.5762038729E+00 8.8543117956E+00 Bohr
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amu 4.78800000E+01
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ecut 4.00000000E+00 Hartree
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getwfk1 0
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getwfk2 1
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getwfk3 1
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getwfk4 1
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getwfk5 1
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getwfk6 1
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getwfk7 1
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getwfk8 7
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getwfk9 7
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getwfk10 7
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getwfk11 7
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getwfk12 7
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get1den1 0
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get1den2 0
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get1den3 0
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get1den4 0
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get1den5 0
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get1den6 0
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get1den7 0
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get1den8 2
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get1den9 3
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get1den10 4
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get1den11 5
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get1den12 6
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iscf1 7
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iscf2 7
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iscf3 7
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iscf4 7
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iscf5 7
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iscf6 -3
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iscf7 7
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iscf8 -2
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iscf9 -2
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iscf10 -2
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iscf11 -2
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iscf12 -3
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istwfk1 2 0 3 0 0 0 0 0 4 0
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5 0
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istwfk2 1 0 1 0 0 0 0 0 1 0
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1 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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0 0 1 0 1 0 0 0 0 0
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1 0 1 0 0 0 0 0 0 0
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istwfk3 1 0 1 0 0 0 0 0 1 0
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1 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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0 0 1 0 1 0 0 0 0 0
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1 0 1 0 0 0 0 0 0 0
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istwfk4 1 0 1 0 0 0 0 0 1 0
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1 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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0 0 1 0 1 0 0 0 0 0
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1 0 1 0 0 0 0 0 0 0
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istwfk5 1 0 1 0 0 0 0 0 1 0
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1 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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0 0 1 0 1 0 0 0 0 0
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1 0 1 0 0 0 0 0 0 0
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istwfk6 1 0 1 0 0 0 0 0 1 0
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1 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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0 0 1 0 1 0 0 0 0 0
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1 0 1 0 0 0 0 0 0 0
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istwfk7 2 0 3 0 0 0 0 0 6 0
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7 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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0 0 4 0 5 0 0 0 0 0
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8 0 9 0 0 0 0 0 0 0
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istwfk8 1 0 1 0 0 0 0 0 1 0
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1 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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0 0 1 0 1 0 0 0 0 0
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1 0 1 0 0 0 0 0 0 0
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istwfk9 1 0 1 0 0 0 0 0 1 0
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1 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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0 0 1 0 1 0 0 0 0 0
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1 0 1 0 0 0 0 0 0 0
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istwfk10 1 0 1 0 0 0 0 0 1 0
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1 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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0 0 1 0 1 0 0 0 0 0
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1 0 1 0 0 0 0 0 0 0
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istwfk11 1 0 1 0 0 0 0 0 1 0
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1 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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0 0 1 0 1 0 0 0 0 0
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1 0 1 0 0 0 0 0 0 0
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istwfk12 1 0 1 0 0 0 0 0 1 0
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1 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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0 0 1 0 1 0 0 0 0 0
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1 0 1 0 0 0 0 0 0 0
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outvar_i_n : Printing only first 50 k-points.
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jdtset 1 2 3 4 5 6 7 8 9 10
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11 12
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kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 2.50000000E-01 0.00000000E+00
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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2.50000000E-01 0.00000000E+00 2.50000000E-01
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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2.50000000E-01 2.50000000E-01 2.50000000E-01
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0.00000000E+00 0.00000000E+00 5.00000000E-01
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2.50000000E-01 0.00000000E+00 5.00000000E-01
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5.00000000E-01 0.00000000E+00 5.00000000E-01
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2.50000000E-01 2.50000000E-01 5.00000000E-01
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kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 2.50000000E-01 0.00000000E+00
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|
2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 0.00000000E+00
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|
0.00000000E+00 5.00000000E-01 0.00000000E+00
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2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 0.00000000E+00
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|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
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2.50000000E-01 -2.50000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 0.00000000E+00
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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2.50000000E-01 0.00000000E+00 2.50000000E-01
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 2.50000000E-01
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0.00000000E+00 2.50000000E-01 2.50000000E-01
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2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 2.50000000E-01 2.50000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
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|
5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 2.50000000E-01
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0.00000000E+00 -2.50000000E-01 2.50000000E-01
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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0.00000000E+00 0.00000000E+00 5.00000000E-01
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2.50000000E-01 0.00000000E+00 5.00000000E-01
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5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
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5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
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5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
kpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
kpt8 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
kpt9 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
kpt10 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
kpt11 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
kpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
kptopt1 1
|
|
kptopt2 3
|
|
kptopt3 3
|
|
kptopt4 3
|
|
kptopt5 3
|
|
kptopt6 3
|
|
kptopt7 3
|
|
kptopt8 3
|
|
kptopt9 3
|
|
kptopt10 3
|
|
kptopt11 3
|
|
kptopt12 3
|
|
kptrlatt 4 0 0 0 4 0 0 0 4
|
|
kptrlen 2.23048155E+01
|
|
P mkmem1 12
|
|
P mkmem2 64
|
|
P mkmem3 64
|
|
P mkmem4 64
|
|
P mkmem5 64
|
|
P mkmem6 64
|
|
P mkmem7 64
|
|
P mkmem8 64
|
|
P mkmem9 64
|
|
P mkmem10 64
|
|
P mkmem11 64
|
|
P mkmem12 64
|
|
P mkqmem1 12
|
|
P mkqmem2 64
|
|
P mkqmem3 64
|
|
P mkqmem4 64
|
|
P mkqmem5 64
|
|
P mkqmem6 64
|
|
P mkqmem7 64
|
|
P mkqmem8 64
|
|
P mkqmem9 64
|
|
P mkqmem10 64
|
|
P mkqmem11 64
|
|
P mkqmem12 64
|
|
P mk1mem1 12
|
|
P mk1mem2 64
|
|
P mk1mem3 64
|
|
P mk1mem4 64
|
|
P mk1mem5 64
|
|
P mk1mem6 64
|
|
P mk1mem7 64
|
|
P mk1mem8 64
|
|
P mk1mem9 64
|
|
P mk1mem10 64
|
|
P mk1mem11 64
|
|
P mk1mem12 64
|
|
natom 2
|
|
nband1 10
|
|
nband2 10
|
|
nband3 10
|
|
nband4 10
|
|
nband5 10
|
|
nband6 10
|
|
nband7 10
|
|
nband8 10
|
|
nband9 10
|
|
nband10 10
|
|
nband11 10
|
|
nband12 10
|
|
nbdbuf 2
|
|
ndtset 12
|
|
ngfft 10 10 16
|
|
nkpt1 12
|
|
nkpt2 64
|
|
nkpt3 64
|
|
nkpt4 64
|
|
nkpt5 64
|
|
nkpt6 64
|
|
nkpt7 64
|
|
nkpt8 64
|
|
nkpt9 64
|
|
nkpt10 64
|
|
nkpt11 64
|
|
nkpt12 64
|
|
nline1 8
|
|
nline2 8
|
|
nline3 8
|
|
nline4 8
|
|
nline5 8
|
|
nline6 8
|
|
nline7 1
|
|
nline8 1
|
|
nline9 1
|
|
nline10 1
|
|
nline11 1
|
|
nline12 1
|
|
nqpt1 0
|
|
nqpt2 1
|
|
nqpt3 1
|
|
nqpt4 1
|
|
nqpt5 1
|
|
nqpt6 1
|
|
nqpt7 0
|
|
nqpt8 1
|
|
nqpt9 1
|
|
nqpt10 1
|
|
nqpt11 1
|
|
nqpt12 1
|
|
nstep1 100
|
|
nstep2 100
|
|
nstep3 100
|
|
nstep4 100
|
|
nstep5 100
|
|
nstep6 100
|
|
nstep7 1
|
|
nstep8 1
|
|
nstep9 1
|
|
nstep10 1
|
|
nstep11 1
|
|
nstep12 1
|
|
nsym 24
|
|
ntypat 1
|
|
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
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0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
|
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
|
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
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0.000000 0.000000 0.000000 0.000000
|
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
|
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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|
0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
|
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
|
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
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0.000000 0.000000 0.000000 0.000000
|
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
prtocc : prtvol=0, do not print more k-points.
|
|
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
|
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
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0.000000 0.000000 0.000000 0.000000
|
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
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0.000000 0.000000 0.000000 0.000000
|
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
prtocc : prtvol=0, do not print more k-points.
|
|
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
prtocc : prtvol=0, do not print more k-points.
|
|
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
prtocc : prtvol=0, do not print more k-points.
|
|
occ6 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
prtocc : prtvol=0, do not print more k-points.
|
|
occ7 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
prtocc : prtvol=0, do not print more k-points.
|
|
occ12 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
prtocc : prtvol=0, do not print more k-points.
|
|
occopt 7
|
|
optdriver1 0
|
|
optdriver2 1
|
|
optdriver3 1
|
|
optdriver4 1
|
|
optdriver5 1
|
|
optdriver6 1
|
|
optdriver7 0
|
|
optdriver8 1
|
|
optdriver9 1
|
|
optdriver10 1
|
|
optdriver11 1
|
|
optdriver12 1
|
|
prepgkk 1
|
|
prtgkk1 0
|
|
prtgkk2 0
|
|
prtgkk3 0
|
|
prtgkk4 0
|
|
prtgkk5 0
|
|
prtgkk6 0
|
|
prtgkk7 0
|
|
prtgkk8 1
|
|
prtgkk9 1
|
|
prtgkk10 1
|
|
prtgkk11 1
|
|
prtgkk12 1
|
|
prtwf1 1
|
|
prtwf2 0
|
|
prtwf3 0
|
|
prtwf4 0
|
|
prtwf5 0
|
|
prtwf6 0
|
|
prtwf7 1
|
|
prtwf8 0
|
|
prtwf9 0
|
|
prtwf10 0
|
|
prtwf11 0
|
|
prtwf12 0
|
|
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt3 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
qpt4 0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
qpt5 5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
qpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt8 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt9 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
qpt10 0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
qpt11 5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
qpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
rfelfd1 0
|
|
rfelfd2 0
|
|
rfelfd3 0
|
|
rfelfd4 0
|
|
rfelfd5 0
|
|
rfelfd6 2
|
|
rfelfd7 0
|
|
rfelfd8 0
|
|
rfelfd9 0
|
|
rfelfd10 0
|
|
rfelfd11 0
|
|
rfelfd12 2
|
|
rfphon1 0
|
|
rfphon2 1
|
|
rfphon3 1
|
|
rfphon4 1
|
|
rfphon5 1
|
|
rfphon6 0
|
|
rfphon7 0
|
|
rfphon8 1
|
|
rfphon9 1
|
|
rfphon10 1
|
|
rfphon11 1
|
|
rfphon12 0
|
|
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
spgroup 194
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1
|
|
-1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
|
|
0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1
|
|
-1 -1 0 0 1 0 0 0 1 1 1 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
|
|
-1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1
|
|
1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1
|
|
0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1
|
|
1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
|
|
tnons 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000
|
|
0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000
|
|
0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000
|
|
0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000
|
|
0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000
|
|
0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000
|
|
0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000
|
|
tolvrs1 0.00000000E+00
|
|
tolvrs2 1.00000000E-08
|
|
tolvrs3 1.00000000E-08
|
|
tolvrs4 1.00000000E-08
|
|
tolvrs5 1.00000000E-08
|
|
tolvrs6 0.00000000E+00
|
|
tolvrs7 0.00000000E+00
|
|
tolvrs8 0.00000000E+00
|
|
tolvrs9 0.00000000E+00
|
|
tolvrs10 0.00000000E+00
|
|
tolvrs11 0.00000000E+00
|
|
tolvrs12 0.00000000E+00
|
|
tolwfr1 1.00000000E-14
|
|
tolwfr2 0.00000000E+00
|
|
tolwfr3 0.00000000E+00
|
|
tolwfr4 0.00000000E+00
|
|
tolwfr5 0.00000000E+00
|
|
tolwfr6 1.00000000E-14
|
|
tolwfr7 1.00000000E-14
|
|
tolwfr8 1.00000000E-14
|
|
tolwfr9 1.00000000E-14
|
|
tolwfr10 1.00000000E-14
|
|
tolwfr11 1.00000000E-14
|
|
tolwfr12 1.00000000E-14
|
|
tsmear 1.00000000E-03 Hartree
|
|
typat 1 1
|
|
wtk1 0.01563 0.09375 0.04688 0.09375 0.03125 0.18750
|
|
0.09375 0.18750 0.01563 0.09375 0.04688 0.09375
|
|
wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk4 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk5 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk6 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk7 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk8 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk9 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk10 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk11 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk12 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
outvars : Printing only first 50 k-points.
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1345584130E-16 1.7036451743E+00 2.3427500000E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.1592635347E-15 3.2194228071E+00 4.4271558978E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.3333333333E-01 6.6666666667E-01 5.0000000000E-01
|
|
znucl 22.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 3.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 4.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 5.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 6.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 7.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 8.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 9.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 10.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 11.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 12.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- nproc = 1
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
|
|
R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
|
|
R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
|
|
Unit cell volume ucvol= 2.3843101E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 16
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.00513
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
|
|
- Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994
|
|
- 22.00000 4.00000 940714 znucl, zion, pspdat
|
|
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 66.67453488
|
|
--- l ekb(1:nproj) -->
|
|
1 0.915537
|
|
2 -8.015692
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
1.06679256E+03 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 10 bands with npw= 49 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 43 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 52 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 42 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 90.578 90.463
|
|
|
|
================================================================================
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -6.9145174839813 -6.915E+00 2.579E-03 6.400E+00
|
|
ETOT 2 -6.9231064807952 -8.589E-03 2.061E-07 3.844E-01
|
|
ETOT 3 -6.9237116255833 -6.051E-04 1.810E-05 2.516E-03
|
|
ETOT 4 -6.9237354104998 -2.378E-05 4.330E-07 1.939E-05
|
|
ETOT 5 -6.9237355197441 -1.092E-07 2.600E-09 5.150E-08
|
|
ETOT 6 -6.9237355200933 -3.492E-10 9.004E-12 5.829E-11
|
|
ETOT 7 -6.9237355200937 -3.988E-13 9.631E-15 7.294E-13
|
|
|
|
At SCF step 7 max residual= 9.63E-15 < tolwfr= 1.00E-14 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.56957477E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.56957477E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.12770137E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 1.3512E-13; max= 8.3319E-12
|
|
0.0000 0.0000 0.0000 1 8.33194E-12 kpt; spin; max resid(k); each band:
|
|
2.00E-15 2.73E-15 4.20E-15 1.81E-15 2.28E-15 3.52E-15 4.58E-15 3.10E-15
|
|
8.33E-12 7.61E-15
|
|
0.2500 0.0000 0.0000 1 9.38143E-15 kpt; spin; max resid(k); each band:
|
|
2.77E-15 1.59E-15 2.69E-15 2.08E-15 4.08E-15 7.98E-15 3.52E-16 2.99E-15
|
|
2.90E-15 9.38E-15
|
|
0.5000 0.0000 0.0000 1 9.63126E-15 kpt; spin; max resid(k); each band:
|
|
7.18E-15 1.69E-15 2.22E-15 9.63E-15 5.98E-16 1.39E-15 2.14E-15 6.25E-15
|
|
1.86E-15 5.15E-15
|
|
0.2500 0.2500 0.0000 1 8.35812E-15 kpt; spin; max resid(k); each band:
|
|
1.95E-15 8.36E-15 4.90E-16 1.09E-15 2.11E-15 8.44E-16 5.73E-15 1.63E-15
|
|
7.35E-15 8.24E-15
|
|
0.0000 0.0000 0.2500 1 7.37180E-12 kpt; spin; max resid(k); each band:
|
|
3.11E-15 4.22E-15 6.17E-15 4.25E-15 9.02E-15 9.02E-15 3.77E-15 3.69E-15
|
|
4.06E-15 7.37E-12
|
|
0.2500 0.0000 0.2500 1 7.39948E-15 kpt; spin; max resid(k); each band:
|
|
3.41E-15 3.65E-15 3.69E-15 3.56E-15 3.23E-15 4.52E-15 7.40E-15 7.26E-15
|
|
5.38E-15 7.24E-15
|
|
0.5000 0.0000 0.2500 1 9.06101E-15 kpt; spin; max resid(k); each band:
|
|
2.14E-15 6.36E-15 9.06E-15 8.11E-15 1.02E-15 5.20E-15 2.78E-16 2.27E-15
|
|
3.23E-15 3.70E-15
|
|
0.2500 0.2500 0.2500 1 8.64009E-15 kpt; spin; max resid(k); each band:
|
|
3.10E-15 4.21E-15 1.29E-15 1.39E-15 8.51E-15 5.45E-15 5.51E-15 3.55E-15
|
|
8.64E-15 7.94E-15
|
|
0.0000 0.0000 0.5000 1 9.04227E-15 kpt; spin; max resid(k); each band:
|
|
2.76E-15 2.76E-15 7.28E-15 7.28E-15 8.93E-15 8.88E-15 8.79E-15 9.04E-15
|
|
5.04E-15 4.99E-15
|
|
0.2500 0.0000 0.5000 1 5.05884E-15 kpt; spin; max resid(k); each band:
|
|
3.98E-15 3.98E-15 1.65E-15 1.65E-15 4.09E-15 4.09E-15 2.44E-15 2.54E-15
|
|
5.06E-15 5.06E-15
|
|
0.5000 0.0000 0.5000 1 7.37167E-15 kpt; spin; max resid(k); each band:
|
|
3.66E-15 3.66E-15 2.68E-15 2.68E-15 3.56E-15 3.56E-15 4.74E-16 6.91E-16
|
|
7.37E-15 7.37E-15
|
|
0.2500 0.2500 0.5000 1 5.76565E-15 kpt; spin; max resid(k); each band:
|
|
3.83E-15 3.83E-15 5.51E-15 5.51E-15 1.54E-15 1.54E-15 5.77E-15 5.77E-15
|
|
4.42E-15 4.42E-15
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.333333333333 0.666666666667 0.500000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 1.70364517432475 2.34275000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.576203872919 5.576203872919 8.854311795636 bohr
|
|
= 2.950800000000 2.950800000000 4.685500000000 angstroms
|
|
prteigrs : about to open file t90o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.00207 Average Vxc (hartree)= -0.41341
|
|
Eigenvalues (hartree) for nkpt= 12 k points:
|
|
kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.48204 -0.23365 -0.21579 0.24748 0.24748 0.28863 0.29634 0.29634
|
|
0.40604 0.40978
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 2, nband= 10, wtk= 0.09375, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.42356 -0.19243 -0.16383 -0.01225 0.12870 0.16020 0.18388 0.30003
|
|
0.35598 0.40129
|
|
occupation numbers for kpt# 2
|
|
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 3, nband= 10, wtk= 0.04688, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.26459 -0.26234 -0.07635 -0.05181 -0.03711 0.00142 0.15717 0.24357
|
|
0.27174 0.38578
|
|
occupation numbers for kpt# 3
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 1.64401 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 4, nband= 10, wtk= 0.09375, kpt= 0.2500 0.2500 0.0000 (reduced coord)
|
|
-0.31440 -0.13699 -0.12823 -0.10833 -0.00302 0.06828 0.07117 0.17275
|
|
0.24185 0.45724
|
|
occupation numbers for kpt# 4
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 5, nband= 10, wtk= 0.03125, kpt= 0.0000 0.0000 0.2500 (reduced coord)
|
|
-0.46430 -0.33129 -0.09757 0.20180 0.25187 0.25187 0.28601 0.28601
|
|
0.36908 0.40982
|
|
occupation numbers for kpt# 5
|
|
2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 6, nband= 10, wtk= 0.18750, kpt= 0.2500 0.0000 0.2500 (reduced coord)
|
|
-0.40663 -0.27966 -0.06611 0.00740 0.07975 0.17749 0.19266 0.26192
|
|
0.29195 0.37128
|
|
occupation numbers for kpt# 6
|
|
2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 7, nband= 10, wtk= 0.09375, kpt= 0.5000 0.0000 0.2500 (reduced coord)
|
|
-0.24891 -0.24853 -0.13971 -0.12829 0.03915 0.08412 0.16546 0.22639
|
|
0.27550 0.30647
|
|
occupation numbers for kpt# 7
|
|
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 8, nband= 10, wtk= 0.18750, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.29891 -0.18623 -0.11580 -0.10061 0.00214 0.02412 0.09223 0.24936
|
|
0.30545 0.37980
|
|
occupation numbers for kpt# 8
|
|
2.00000 2.00000 2.00000 2.00000 0.92233 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 9, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced coord)
|
|
-0.41270 -0.41270 0.04493 0.04493 0.26301 0.26301 0.26301 0.26301
|
|
0.39293 0.39293
|
|
occupation numbers for kpt# 9
|
|
2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 10, nband= 10, wtk= 0.09375, kpt= 0.2500 0.0000 0.5000 (reduced coord)
|
|
-0.35725 -0.35725 0.01606 0.01606 0.09117 0.09117 0.21974 0.21974
|
|
0.31333 0.31333
|
|
occupation numbers for kpt# 10
|
|
2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 11, nband= 10, wtk= 0.04688, kpt= 0.5000 0.0000 0.5000 (reduced coord)
|
|
-0.21407 -0.21407 -0.19362 -0.19362 0.11474 0.11474 0.18966 0.18966
|
|
0.28222 0.28222
|
|
occupation numbers for kpt# 11
|
|
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 12, nband= 10, wtk= 0.09375, kpt= 0.2500 0.2500 0.5000 (reduced coord)
|
|
-0.25404 -0.25404 -0.08866 -0.08866 -0.02648 -0.02648 0.22576 0.22576
|
|
0.37638 0.37638
|
|
occupation numbers for kpt# 12
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
, Maximum= 4.5732E-02 at reduced coord. 0.0000 0.0000 0.6250
|
|
,Next maximum= 4.5732E-02 at reduced coord. 0.0000 0.0000 0.3750
|
|
, Minimum= 5.6900E-04 at reduced coord. 0.0000 0.0000 0.0000
|
|
,Next minimum= 1.1676E-03 at reduced coord. 0.3000 0.6000 0.5000
|
|
, Integrated= 8.0000E+00
|
|
|
|
--------------------------------------------------------------------------------
|
|
Components of total free energy (in Hartree) :
|
|
|
|
Kinetic energy = 2.69459005805056E+00
|
|
Hartree energy = 6.19536595804331E-02
|
|
XC energy = -3.72669839680079E+00
|
|
Ewald energy = -9.38814284262552E+00
|
|
PspCore energy = 4.47421909672971E+00
|
|
Loc. psp. energy= -1.00221743279767E+00
|
|
NL psp energy= -3.73171057307355E-02
|
|
>>>>> Internal E= -6.92361296359401E+00
|
|
|
|
-kT*entropy = -1.22556499652149E-04
|
|
>>>>>>>>> Etotal= -6.92373552009366E+00
|
|
|
|
Other information on the energy :
|
|
Total energy(eV)= -1.88404424982385E+02 ; Band energy (Ha)= -1.4908136812E+00
|
|
--------------------------------------------------------------------------------
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.56957477E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.56957477E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.12770137E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.1049E+02 GPa]
|
|
- sigma(1 1)= -1.05020498E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.05020498E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.21441147E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- nproc = 1
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
|
|
R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
|
|
R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
|
|
Unit cell volume ucvol= 2.3843101E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 16
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.00513
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 3 ipert= 1
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 30 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 8 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 9 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 10 86
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 11 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 13 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 15 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 16 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 18 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 19 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 20 82
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 21 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 23 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 25 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 26 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 27 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 28 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 29 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 30 84
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 8 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 9 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 10 86
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 11 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 13 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 15 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 16 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 18 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 19 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 20 82
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 21 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 23 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 25 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 26 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 27 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 28 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 29 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 30 84
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 30 by node 0
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 2.1815301692724 -1.317E+01 4.653E-02 5.318E+01
|
|
ETOT 2 1.5823306874548 -5.992E-01 3.744E-04 5.215E+00
|
|
ETOT 3 1.4971312724173 -8.520E-02 2.661E-05 1.392E-01
|
|
ETOT 4 1.4951636236585 -1.968E-03 4.728E-07 1.894E-05
|
|
ETOT 5 1.4951634030553 -2.206E-07 6.133E-10 1.130E-07
|
|
ETOT 6 1.4951634017443 -1.311E-09 2.145E-12 1.647E-10
|
|
|
|
At SCF step 6 vres2 = 1.65E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 2.1449E-12
|
|
0.0000 0.0000 0.0000 1 2.14491E-12 kpt; spin; max resid(k); each band:
|
|
1.27E-13 1.29E-14 4.58E-13 4.82E-14 1.52E-13 3.11E-14 4.61E-14 2.14E-12
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 3.56676E-13 kpt; spin; max resid(k); each band:
|
|
3.34E-14 1.10E-13 8.87E-14 8.76E-14 3.57E-13 2.00E-13 1.56E-13 1.03E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 3.52878E-13 kpt; spin; max resid(k); each band:
|
|
7.71E-14 3.42E-14 8.76E-14 1.05E-13 3.53E-13 1.87E-13 1.87E-13 8.55E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 1.36417E-13 kpt; spin; max resid(k); each band:
|
|
1.36E-13 8.92E-14 1.31E-13 1.15E-13 6.03E-14 6.60E-14 4.90E-14 3.52E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 3.93389E-13 kpt; spin; max resid(k); each band:
|
|
3.29E-14 7.86E-14 2.62E-13 6.62E-14 3.93E-13 8.62E-14 6.74E-14 1.54E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 2.80681E-13 kpt; spin; max resid(k); each band:
|
|
2.49E-13 7.97E-14 2.81E-13 6.09E-14 6.91E-14 1.37E-13 3.92E-14 1.87E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 3.52735E-13 kpt; spin; max resid(k); each band:
|
|
3.35E-14 1.35E-13 8.87E-14 8.74E-14 3.53E-13 2.15E-13 1.55E-13 9.56E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 5.04525E-13 kpt; spin; max resid(k); each band:
|
|
1.11E-13 1.71E-13 2.29E-14 2.13E-15 3.02E-13 1.83E-13 5.05E-13 5.60E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 3.91329E-13 kpt; spin; max resid(k); each band:
|
|
3.30E-14 7.85E-14 2.63E-13 7.76E-14 3.91E-13 8.59E-14 6.84E-14 1.53E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 3.58169E-13 kpt; spin; max resid(k); each band:
|
|
7.74E-14 3.43E-14 1.36E-13 1.05E-13 3.58E-13 1.85E-13 1.88E-13 8.67E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 2.01311E-12 kpt; spin; max resid(k); each band:
|
|
3.01E-13 2.68E-13 1.12E-14 2.01E-12 5.39E-13 9.72E-13 2.80E-13 2.74E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 4.25251E-13 kpt; spin; max resid(k); each band:
|
|
1.39E-13 3.96E-13 9.73E-14 6.76E-14 1.08E-13 3.20E-13 5.47E-14 4.25E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 2.36571E-13 kpt; spin; max resid(k); each band:
|
|
3.52E-14 2.33E-13 4.29E-14 2.37E-13 8.66E-14 7.16E-14 2.11E-14 1.30E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 3.54958E-13 kpt; spin; max resid(k); each band:
|
|
1.21E-13 7.55E-14 1.51E-13 1.45E-13 7.36E-14 7.09E-14 1.52E-13 3.55E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 3.21579E-13 kpt; spin; max resid(k); each band:
|
|
4.97E-14 7.65E-14 5.44E-14 6.44E-14 3.86E-14 7.90E-14 3.22E-13 2.00E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 4.80755E-13 kpt; spin; max resid(k); each band:
|
|
4.74E-14 1.04E-13 1.81E-13 1.09E-13 7.60E-14 8.37E-14 1.22E-13 4.81E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 4.24398E-13 kpt; spin; max resid(k); each band:
|
|
1.39E-13 3.96E-13 9.77E-14 6.89E-14 1.08E-13 3.22E-13 5.43E-14 4.24E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 3.80929E-13 kpt; spin; max resid(k); each band:
|
|
1.31E-13 6.79E-14 1.41E-13 2.53E-13 3.81E-13 9.45E-14 9.36E-14 3.75E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 3.21154E-13 kpt; spin; max resid(k); each band:
|
|
4.99E-14 7.63E-14 5.46E-14 6.39E-14 3.87E-14 7.82E-14 3.21E-13 2.01E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 2.39944E-13 kpt; spin; max resid(k); each band:
|
|
3.51E-14 2.40E-13 4.28E-14 2.39E-13 8.78E-14 7.06E-14 2.18E-14 1.31E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 7.11285E-13 kpt; spin; max resid(k); each band:
|
|
9.95E-14 7.66E-14 1.01E-14 3.76E-13 3.71E-13 8.75E-14 5.75E-13 7.11E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 8.36814E-13 kpt; spin; max resid(k); each band:
|
|
3.51E-13 1.69E-13 3.96E-13 2.16E-13 1.31E-13 2.37E-14 5.72E-13 8.37E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 6.32415E-13 kpt; spin; max resid(k); each band:
|
|
6.32E-13 8.99E-14 2.54E-14 1.74E-14 1.74E-14 1.97E-14 5.21E-13 3.22E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 3.05522E-13 kpt; spin; max resid(k); each band:
|
|
5.74E-14 1.10E-13 1.98E-13 9.38E-14 3.34E-14 3.06E-13 1.10E-13 1.64E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 5.15877E-13 kpt; spin; max resid(k); each band:
|
|
8.49E-14 1.13E-13 8.40E-14 1.49E-13 6.12E-14 9.25E-14 5.16E-13 1.61E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 1.96175E-13 kpt; spin; max resid(k); each band:
|
|
5.90E-14 3.35E-14 1.41E-13 6.93E-14 1.51E-13 1.96E-13 6.65E-14 1.42E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 8.36920E-13 kpt; spin; max resid(k); each band:
|
|
3.59E-13 1.71E-13 3.93E-13 2.15E-13 1.33E-13 2.24E-14 5.74E-13 8.37E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 4.63146E-13 kpt; spin; max resid(k); each band:
|
|
1.12E-13 4.63E-13 9.05E-14 2.45E-14 5.25E-14 3.84E-13 8.40E-14 1.66E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 4.93911E-13 kpt; spin; max resid(k); each band:
|
|
1.12E-13 8.50E-14 1.52E-13 8.43E-14 9.44E-14 6.04E-14 1.65E-13 4.94E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 6.29071E-13 kpt; spin; max resid(k); each band:
|
|
9.59E-14 6.29E-13 1.76E-14 3.17E-14 2.02E-14 1.65E-14 3.40E-14 5.24E-13
|
|
-1.00E-01-1.00E-01
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.02658520E+01 eigvalue= 1.04693430E+00 local= -3.17726318E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.23619808E+01 Hartree= 1.45979922E+00 xc= -6.43925752E-01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.04936983E+00 enl0= -1.17517118E-03 enl1= -5.35627502E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.38591278E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 1.36412004E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.97324712E+00 frxc 2 = 9.07253996E-01
|
|
Resulting in :
|
|
2DEtotal= 0.1495163402E+01 Ha. Also 2DEtotal= 0.406854652583E+02 eV
|
|
(2DErelax= -1.3859127770E+01 Ha. 2DEnonrelax= 1.5354291172E+01 Ha)
|
|
( non-var. 2DEtotal : 1.4951632407E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 30 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 8 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 9 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 10 86
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 11 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 13 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 15 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 16 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 18 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 19 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 20 82
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 21 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 23 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 25 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 26 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 27 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 28 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 29 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 30 84
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 8 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 9 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 10 86
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 11 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 13 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 15 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 16 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 18 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 19 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 20 82
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 21 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 23 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 25 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 26 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 27 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 28 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 29 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 30 84
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 30 by node 0
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 2.1815302237404 -1.317E+01 5.803E-02 5.318E+01
|
|
ETOT 2 1.5823306921970 -5.992E-01 3.693E-04 5.215E+00
|
|
ETOT 3 1.4971312760055 -8.520E-02 2.661E-05 1.392E-01
|
|
ETOT 4 1.4951636284025 -1.968E-03 4.795E-07 1.894E-05
|
|
ETOT 5 1.4951634074616 -2.209E-07 7.477E-10 1.128E-07
|
|
ETOT 6 1.4951634061546 -1.307E-09 9.782E-13 1.642E-10
|
|
|
|
At SCF step 6 vres2 = 1.64E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 9.7820E-13
|
|
0.0000 0.0000 0.0000 1 9.78205E-13 kpt; spin; max resid(k); each band:
|
|
4.42E-14 1.28E-14 4.00E-13 2.20E-13 1.71E-13 3.07E-14 9.78E-13 1.96E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 1.31649E-13 kpt; spin; max resid(k); each band:
|
|
1.21E-13 9.12E-14 1.32E-13 1.20E-13 5.99E-14 6.68E-14 4.91E-14 3.54E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 5.04999E-13 kpt; spin; max resid(k); each band:
|
|
1.12E-13 1.70E-13 2.46E-14 2.13E-15 3.02E-13 1.69E-13 5.05E-13 5.44E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 3.53541E-13 kpt; spin; max resid(k); each band:
|
|
3.33E-14 1.33E-13 8.86E-14 8.71E-14 3.54E-13 2.17E-13 1.56E-13 9.67E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 3.91967E-13 kpt; spin; max resid(k); each band:
|
|
3.29E-14 7.87E-14 2.61E-13 7.33E-14 3.92E-13 8.59E-14 6.79E-14 1.53E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 3.91899E-13 kpt; spin; max resid(k); each band:
|
|
3.28E-14 7.84E-14 2.63E-13 6.65E-14 3.92E-13 8.53E-14 6.74E-14 1.53E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 3.56242E-13 kpt; spin; max resid(k); each band:
|
|
3.35E-14 1.10E-13 8.86E-14 8.79E-14 3.56E-13 1.98E-13 1.56E-13 1.05E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 3.53731E-13 kpt; spin; max resid(k); each band:
|
|
7.67E-14 3.44E-14 1.36E-13 1.06E-13 3.54E-13 1.85E-13 1.87E-13 8.48E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 2.80477E-13 kpt; spin; max resid(k); each band:
|
|
2.49E-13 7.96E-14 2.80E-13 8.32E-14 6.90E-14 1.37E-13 3.90E-14 1.86E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 3.57445E-13 kpt; spin; max resid(k); each band:
|
|
7.78E-14 3.41E-14 1.37E-13 1.05E-13 3.57E-13 1.87E-13 1.88E-13 8.68E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 9.06557E-13 kpt; spin; max resid(k); each band:
|
|
2.90E-13 4.60E-13 1.04E-14 5.62E-13 9.07E-13 7.21E-13 5.38E-13 4.19E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 3.54633E-13 kpt; spin; max resid(k); each band:
|
|
1.25E-13 7.84E-14 1.51E-13 1.30E-13 6.30E-14 6.02E-14 1.52E-13 3.55E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 3.83577E-13 kpt; spin; max resid(k); each band:
|
|
1.31E-13 2.68E-13 1.67E-13 4.87E-14 3.84E-13 1.04E-13 9.36E-14 3.74E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 4.26558E-13 kpt; spin; max resid(k); each band:
|
|
1.38E-13 3.95E-13 9.71E-14 6.73E-14 1.08E-13 3.20E-13 5.50E-14 4.27E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 3.19929E-13 kpt; spin; max resid(k); each band:
|
|
4.96E-14 7.63E-14 5.43E-14 6.46E-14 3.86E-14 7.90E-14 3.20E-13 2.01E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 3.22191E-13 kpt; spin; max resid(k); each band:
|
|
4.97E-14 7.63E-14 5.47E-14 6.36E-14 3.84E-14 7.81E-14 3.22E-13 2.00E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 4.23182E-13 kpt; spin; max resid(k); each band:
|
|
1.40E-13 3.95E-13 9.76E-14 6.90E-14 1.08E-13 3.22E-13 5.38E-14 4.23E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 2.36327E-13 kpt; spin; max resid(k); each band:
|
|
3.53E-14 2.30E-13 4.27E-14 2.36E-13 8.65E-14 7.09E-14 2.13E-14 1.30E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 4.80513E-13 kpt; spin; max resid(k); each band:
|
|
4.74E-14 1.04E-13 1.80E-13 1.08E-13 7.58E-14 8.35E-14 1.22E-13 4.81E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 2.41389E-13 kpt; spin; max resid(k); each band:
|
|
3.50E-14 2.41E-13 4.28E-14 2.38E-13 8.79E-14 7.11E-14 2.16E-14 1.31E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 8.54977E-13 kpt; spin; max resid(k); each band:
|
|
1.16E-13 5.69E-14 8.64E-14 4.14E-13 5.45E-14 5.04E-13 6.16E-13 8.55E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 3.12372E-13 kpt; spin; max resid(k); each band:
|
|
1.14E-13 5.66E-14 9.41E-14 1.80E-13 3.12E-13 3.34E-14 1.64E-13 1.10E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 4.71085E-13 kpt; spin; max resid(k); each band:
|
|
4.71E-13 1.14E-13 2.39E-14 8.80E-14 3.83E-13 6.06E-14 1.66E-13 8.40E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 8.39951E-13 kpt; spin; max resid(k); each band:
|
|
1.69E-13 3.53E-13 2.16E-13 3.95E-13 2.37E-14 1.31E-13 8.40E-13 5.75E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 5.12391E-13 kpt; spin; max resid(k); each band:
|
|
8.47E-14 1.13E-13 8.41E-14 1.50E-13 6.13E-14 9.19E-14 5.12E-13 1.61E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 4.97145E-13 kpt; spin; max resid(k); each band:
|
|
8.51E-14 1.12E-13 8.39E-14 1.50E-13 6.01E-14 9.46E-14 4.97E-13 1.63E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 8.32828E-13 kpt; spin; max resid(k); each band:
|
|
3.56E-13 1.71E-13 3.93E-13 2.15E-13 1.33E-13 2.23E-14 5.70E-13 8.33E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 6.27696E-13 kpt; spin; max resid(k); each band:
|
|
9.28E-14 6.28E-13 1.75E-14 2.61E-14 1.90E-14 1.75E-14 3.23E-14 5.24E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 1.95908E-13 kpt; spin; max resid(k); each band:
|
|
3.35E-14 5.89E-14 6.91E-14 1.40E-13 1.96E-13 1.50E-13 1.41E-13 6.66E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 6.29041E-13 kpt; spin; max resid(k); each band:
|
|
9.32E-14 6.29E-13 1.75E-14 3.08E-14 2.10E-14 1.64E-14 3.38E-14 5.22E-13
|
|
-1.00E-01-1.00E-01
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.02658706E+01 eigvalue= 1.04694026E+00 local= -3.17746252E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.23619809E+01 Hartree= 1.45979924E+00 xc= -6.43925757E-01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.04935344E+00 enl0= -1.16340153E-03 enl1= -5.35627501E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.38591278E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 1.36412004E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.97324712E+00 frxc 2 = 9.07253996E-01
|
|
Resulting in :
|
|
2DEtotal= 0.1495163406E+01 Ha. Also 2DEtotal= 0.406854653783E+02 eV
|
|
(2DErelax= -1.3859127766E+01 Ha. 2DEnonrelax= 1.5354291172E+01 Ha)
|
|
( non-var. 2DEtotal : 1.4951632365E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
Found 6 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 13 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 4 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 5 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 6 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 7 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 8 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 9 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 10 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 11 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 12 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 13 90
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 4 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 5 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 6 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 7 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 8 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 9 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 10 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 11 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 12 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 13 90
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 13 by node 0
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 195.75491160950 9.974E+01 2.091E-01 3.620E+04
|
|
ETOT 2 34.295098461494 -1.615E+02 1.545E-01 1.669E+03
|
|
ETOT 3 26.414866405938 -7.880E+00 4.899E-03 1.937E-01
|
|
ETOT 4 26.413422001554 -1.444E-03 1.387E-06 8.213E-05
|
|
ETOT 5 26.413421213035 -7.885E-07 2.258E-09 5.592E-07
|
|
ETOT 6 26.413421209289 -3.746E-09 6.347E-12 1.020E-08
|
|
ETOT 7 26.413421209237 -5.254E-11 2.675E-14 1.512E-11
|
|
|
|
At SCF step 7 vres2 = 1.51E-11 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 2.6750E-14
|
|
0.0000 0.0000 0.0000 1 1.78828E-14 kpt; spin; max resid(k); each band:
|
|
4.26E-15 2.14E-15 7.27E-16 9.64E-15 8.32E-15 1.79E-14 4.80E-15 3.49E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 6.86490E-15 kpt; spin; max resid(k); each band:
|
|
6.22E-16 1.33E-15 2.07E-15 1.80E-15 6.11E-15 6.86E-15 9.98E-17 2.17E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 6.34446E-15 kpt; spin; max resid(k); each band:
|
|
6.34E-15 9.45E-16 8.07E-16 2.22E-15 1.42E-15 1.96E-15 7.31E-17 5.28E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 9.10646E-15 kpt; spin; max resid(k); each band:
|
|
5.77E-15 8.28E-15 1.51E-15 1.21E-15 1.00E-15 1.41E-15 1.27E-15 9.11E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 1.17947E-14 kpt; spin; max resid(k); each band:
|
|
3.09E-15 5.62E-16 5.64E-15 2.77E-15 5.28E-15 1.18E-14 3.27E-15 3.00E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 1.08982E-14 kpt; spin; max resid(k); each band:
|
|
9.03E-15 8.03E-16 6.35E-15 5.21E-15 1.27E-15 4.40E-15 8.25E-15 1.09E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 8.35434E-15 kpt; spin; max resid(k); each band:
|
|
7.24E-16 4.52E-15 5.57E-15 6.66E-15 8.35E-15 1.53E-15 6.34E-15 3.38E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 9.58693E-15 kpt; spin; max resid(k); each band:
|
|
8.51E-15 8.01E-16 6.38E-15 1.14E-15 1.32E-15 4.31E-15 8.51E-15 9.59E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 3.10076E-15 kpt; spin; max resid(k); each band:
|
|
2.86E-15 6.27E-16 1.51E-15 2.10E-15 2.23E-15 3.10E-15 2.19E-15 2.85E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 2.67501E-14 kpt; spin; max resid(k); each band:
|
|
1.40E-15 9.29E-16 2.91E-16 2.29E-15 2.68E-14 2.42E-14 5.65E-15 9.60E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 1.04129E-14 kpt; spin; max resid(k); each band:
|
|
9.37E-16 3.82E-15 1.71E-15 2.17E-15 1.90E-15 1.04E-14 7.93E-15 3.07E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 9.51258E-15 kpt; spin; max resid(k); each band:
|
|
2.33E-15 9.90E-16 2.29E-15 9.51E-15 4.68E-16 7.55E-15 3.02E-15 5.67E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 1.97692E-14 kpt; spin; max resid(k); each band:
|
|
1.13E-15 3.92E-15 1.26E-15 1.33E-15 1.32E-15 1.98E-14 5.09E-15 9.58E-16
|
|
-1.00E-01-1.00E-01
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.48025533E+01 eigvalue= 3.46188557E+00 local= -2.66331489E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.22027500E+02 Hartree= 2.86490619E+01 xc= -4.83182214E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 1.02297437E+01 enl0= -4.18617048E-02 enl1= -1.71849939E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -6.96062479E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 3.29837567E+01 fr.nonlo= 6.80566547E+00 Ewald= 5.92326231E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -5.13397463E+00 frxc 2 = 2.13159845E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2641342121E+02 Ha. Also 2DEtotal= 0.718745743580E+03 eV
|
|
(2DErelax= -6.9606247926E+01 Ha. 2DEnonrelax= 9.6019669135E+01 Ha)
|
|
( non-var. 2DEtotal : 2.6413422320E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 1
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 30 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 8 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 9 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 10 86
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 11 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 13 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 15 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 16 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 18 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 19 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 20 82
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 21 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 23 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 25 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 26 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 27 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 28 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 29 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 30 84
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 8 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 9 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 10 86
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 11 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 13 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 15 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 16 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 18 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 19 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 20 82
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 21 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 23 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 25 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 26 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 27 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 28 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 29 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 30 84
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 30 by node 0
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 2.1815303967441 -1.317E+01 4.653E-02 5.318E+01
|
|
ETOT 2 1.5823308708195 -5.992E-01 3.744E-04 5.215E+00
|
|
ETOT 3 1.4971314503983 -8.520E-02 2.661E-05 1.392E-01
|
|
ETOT 4 1.4951638049059 -1.968E-03 4.728E-07 1.894E-05
|
|
ETOT 5 1.4951635832395 -2.217E-07 6.134E-10 1.126E-07
|
|
ETOT 6 1.4951635819352 -1.304E-09 2.149E-12 1.643E-10
|
|
|
|
At SCF step 6 vres2 = 1.64E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 2.1487E-12
|
|
0.0000 0.0000 0.0000 1 2.14866E-12 kpt; spin; max resid(k); each band:
|
|
2.70E-14 1.53E-14 3.94E-13 4.91E-14 1.51E-13 3.13E-14 4.62E-14 2.15E-12
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 3.60365E-13 kpt; spin; max resid(k); each band:
|
|
3.32E-14 1.33E-13 8.86E-14 8.80E-14 3.60E-13 2.21E-13 1.56E-13 9.66E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 3.52969E-13 kpt; spin; max resid(k); each band:
|
|
7.69E-14 3.45E-14 1.38E-13 1.06E-13 3.53E-13 1.89E-13 1.86E-13 8.46E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 1.36090E-13 kpt; spin; max resid(k); each band:
|
|
1.36E-13 9.10E-14 1.31E-13 1.17E-13 6.02E-14 6.69E-14 4.91E-14 3.53E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 3.96024E-13 kpt; spin; max resid(k); each band:
|
|
3.27E-14 7.86E-14 2.60E-13 7.76E-14 3.96E-13 8.66E-14 6.59E-14 1.53E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 2.80384E-13 kpt; spin; max resid(k); each band:
|
|
2.49E-13 7.97E-14 2.80E-13 8.32E-14 6.91E-14 1.37E-13 3.88E-14 1.86E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 3.50481E-13 kpt; spin; max resid(k); each band:
|
|
3.35E-14 9.27E-14 8.84E-14 8.72E-14 3.50E-13 1.76E-13 1.56E-13 1.03E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 5.05341E-13 kpt; spin; max resid(k); each band:
|
|
1.10E-13 1.70E-13 2.46E-14 2.31E-15 3.02E-13 1.71E-13 5.05E-13 5.40E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 3.87521E-13 kpt; spin; max resid(k); each band:
|
|
3.29E-14 7.84E-14 2.63E-13 6.56E-14 3.88E-13 8.48E-14 6.94E-14 1.52E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 3.58800E-13 kpt; spin; max resid(k); each band:
|
|
7.75E-14 3.40E-14 8.64E-14 1.03E-13 3.59E-13 1.83E-13 1.90E-13 8.64E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 9.67739E-13 kpt; spin; max resid(k); each band:
|
|
3.14E-13 1.35E-13 1.51E-14 4.70E-13 5.36E-13 9.68E-13 2.80E-13 2.74E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 4.24491E-13 kpt; spin; max resid(k); each band:
|
|
1.39E-13 3.94E-13 9.72E-14 6.76E-14 1.08E-13 3.19E-13 5.40E-14 4.24E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 2.35190E-13 kpt; spin; max resid(k); each band:
|
|
3.54E-14 2.23E-13 4.30E-14 2.35E-13 8.63E-14 7.24E-14 2.06E-14 1.28E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 3.54348E-13 kpt; spin; max resid(k); each band:
|
|
1.25E-13 7.85E-14 1.52E-13 1.32E-13 7.67E-14 5.78E-14 1.52E-13 3.54E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 3.24854E-13 kpt; spin; max resid(k); each band:
|
|
4.95E-14 7.64E-14 5.41E-14 6.42E-14 3.79E-14 7.90E-14 3.25E-13 2.00E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 4.80014E-13 kpt; spin; max resid(k); each band:
|
|
4.74E-14 1.04E-13 1.80E-13 1.08E-13 7.56E-14 8.34E-14 1.23E-13 4.80E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 4.25594E-13 kpt; spin; max resid(k); each band:
|
|
1.39E-13 3.95E-13 9.73E-14 6.86E-14 1.07E-13 3.22E-13 5.44E-14 4.26E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 3.82939E-13 kpt; spin; max resid(k); each band:
|
|
1.30E-13 4.85E-14 1.68E-13 4.86E-14 3.83E-13 1.03E-13 9.38E-14 3.74E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 3.17585E-13 kpt; spin; max resid(k); each band:
|
|
4.97E-14 7.59E-14 5.46E-14 6.39E-14 3.89E-14 7.79E-14 3.18E-13 2.01E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 2.46106E-13 kpt; spin; max resid(k); each band:
|
|
3.49E-14 2.46E-13 4.24E-14 2.39E-13 8.79E-14 6.96E-14 2.29E-14 1.32E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 7.08709E-13 kpt; spin; max resid(k); each band:
|
|
1.66E-13 1.04E-13 3.63E-13 2.05E-14 1.88E-13 7.09E-13 7.01E-13 8.68E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 8.31042E-13 kpt; spin; max resid(k); each band:
|
|
1.69E-13 3.48E-13 2.15E-13 3.96E-13 2.38E-14 1.31E-13 8.31E-13 5.68E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 6.30115E-13 kpt; spin; max resid(k); each band:
|
|
9.02E-14 6.30E-13 1.73E-14 2.29E-14 1.89E-14 1.79E-14 3.05E-14 5.16E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 3.13209E-13 kpt; spin; max resid(k); each band:
|
|
1.18E-13 5.74E-14 9.32E-14 1.78E-13 3.13E-13 2.80E-13 1.64E-13 1.10E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 5.27142E-13 kpt; spin; max resid(k); each band:
|
|
1.12E-13 8.49E-14 1.48E-13 8.34E-14 9.04E-14 6.10E-14 1.51E-13 5.27E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 1.95876E-13 kpt; spin; max resid(k); each band:
|
|
3.34E-14 5.89E-14 6.90E-14 1.40E-13 1.96E-13 1.50E-13 1.42E-13 6.68E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 8.40289E-13 kpt; spin; max resid(k); each band:
|
|
1.70E-13 3.65E-13 2.14E-13 3.91E-13 2.25E-14 1.33E-13 8.40E-13 5.77E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 4.59771E-13 kpt; spin; max resid(k); each band:
|
|
4.60E-13 1.06E-13 2.53E-14 8.90E-14 3.82E-13 5.08E-14 1.66E-13 8.45E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 4.83107E-13 kpt; spin; max resid(k); each band:
|
|
8.48E-14 1.12E-13 8.44E-14 1.52E-13 6.02E-14 9.60E-14 4.83E-13 1.72E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 6.22232E-13 kpt; spin; max resid(k); each band:
|
|
6.22E-13 9.93E-14 4.09E-14 1.75E-14 1.62E-14 2.08E-14 5.30E-13 3.59E-14
|
|
-1.00E-01-1.00E-01
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.02658518E+01 eigvalue= 1.04693429E+00 local= -3.17726357E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.23619809E+01 Hartree= 1.45979927E+00 xc= -6.43925622E-01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.04936988E+00 enl0= -1.17519983E-03 enl1= -5.35627489E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.38591277E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 1.36412004E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.97324718E+00 frxc 2 = 9.07254158E-01
|
|
Resulting in :
|
|
2DEtotal= 0.1495163582E+01 Ha. Also 2DEtotal= 0.406854701615E+02 eV
|
|
(2DErelax= -1.3859127694E+01 Ha. 2DEnonrelax= 1.5354291276E+01 Ha)
|
|
( non-var. 2DEtotal : 1.4951633995E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 2
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 30 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 8 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 9 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 10 86
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 11 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 13 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 15 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 16 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 18 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 19 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 20 82
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 21 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 23 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 25 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 26 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 27 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 28 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 29 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 30 84
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 8 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 9 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 10 86
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 11 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 13 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 15 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 16 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 18 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 19 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 20 82
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 21 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 23 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 25 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 26 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 27 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 28 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 29 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 30 84
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 30 by node 0
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 2.1815304400487 -1.317E+01 5.803E-02 5.318E+01
|
|
ETOT 2 1.5823308668904 -5.992E-01 3.693E-04 5.215E+00
|
|
ETOT 3 1.4971314475468 -8.520E-02 2.661E-05 1.392E-01
|
|
ETOT 4 1.4951638014878 -1.968E-03 4.795E-07 1.893E-05
|
|
ETOT 5 1.4951635793957 -2.221E-07 7.476E-10 1.126E-07
|
|
ETOT 6 1.4951635780921 -1.304E-09 9.744E-13 1.636E-10
|
|
|
|
At SCF step 6 vres2 = 1.64E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 9.7443E-13
|
|
0.0000 0.0000 0.0000 1 9.74434E-13 kpt; spin; max resid(k); each band:
|
|
6.68E-14 1.33E-14 4.15E-13 2.20E-13 1.71E-13 2.88E-14 9.74E-13 1.97E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 1.36617E-13 kpt; spin; max resid(k); each band:
|
|
1.37E-13 8.88E-14 1.31E-13 1.28E-13 6.04E-14 6.62E-14 4.91E-14 3.50E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 5.05398E-13 kpt; spin; max resid(k); each band:
|
|
1.12E-13 1.69E-13 2.27E-14 2.16E-15 3.02E-13 1.56E-13 5.05E-13 5.51E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 3.59291E-13 kpt; spin; max resid(k); each band:
|
|
3.31E-14 1.09E-13 8.85E-14 8.79E-14 3.59E-13 2.00E-13 1.56E-13 1.03E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 3.93292E-13 kpt; spin; max resid(k); each band:
|
|
3.26E-14 7.85E-14 2.61E-13 9.57E-14 3.93E-13 8.63E-14 6.68E-14 1.53E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 3.89539E-13 kpt; spin; max resid(k); each band:
|
|
3.28E-14 7.85E-14 2.62E-13 7.70E-14 3.90E-13 8.53E-14 6.85E-14 1.52E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 3.52288E-13 kpt; spin; max resid(k); each band:
|
|
3.34E-14 1.32E-13 8.85E-14 8.73E-14 3.52E-13 2.15E-13 1.56E-13 9.82E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 3.53250E-13 kpt; spin; max resid(k); each band:
|
|
7.70E-14 3.42E-14 8.78E-14 1.04E-13 3.53E-13 1.88E-13 1.88E-13 8.48E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 2.80396E-13 kpt; spin; max resid(k); each band:
|
|
2.49E-13 7.97E-14 2.80E-13 6.09E-14 6.91E-14 1.37E-13 3.86E-14 1.86E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 3.59005E-13 kpt; spin; max resid(k); each band:
|
|
7.73E-14 3.43E-14 8.77E-14 1.03E-13 3.59E-13 1.84E-13 1.88E-13 8.57E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 9.06125E-13 kpt; spin; max resid(k); each band:
|
|
2.67E-13 1.36E-13 1.08E-14 4.35E-13 9.06E-13 7.16E-13 5.38E-13 4.17E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 3.54161E-13 kpt; spin; max resid(k); each band:
|
|
1.23E-13 7.44E-14 1.51E-13 1.43E-13 5.67E-14 7.52E-14 1.52E-13 3.54E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 3.79486E-13 kpt; spin; max resid(k); each band:
|
|
1.30E-13 6.83E-14 1.34E-13 2.66E-13 3.79E-13 9.07E-14 9.36E-14 3.74E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 4.24934E-13 kpt; spin; max resid(k); each band:
|
|
1.38E-13 3.94E-13 9.71E-14 6.76E-14 1.08E-13 3.19E-13 5.41E-14 4.25E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 3.22072E-13 kpt; spin; max resid(k); each band:
|
|
4.94E-14 7.63E-14 5.42E-14 6.41E-14 3.81E-14 7.88E-14 3.22E-13 2.00E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 3.19601E-13 kpt; spin; max resid(k); each band:
|
|
4.96E-14 7.59E-14 5.45E-14 6.39E-14 3.85E-14 7.80E-14 3.20E-13 2.01E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 4.25298E-13 kpt; spin; max resid(k); each band:
|
|
1.39E-13 3.94E-13 9.73E-14 6.86E-14 1.07E-13 3.21E-13 5.42E-14 4.25E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 2.36076E-13 kpt; spin; max resid(k); each band:
|
|
3.51E-14 2.32E-13 4.28E-14 2.36E-13 8.66E-14 7.17E-14 2.11E-14 1.29E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 4.79850E-13 kpt; spin; max resid(k); each band:
|
|
4.73E-14 1.03E-13 1.79E-13 1.08E-13 7.55E-14 8.34E-14 1.23E-13 4.80E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 2.38201E-13 kpt; spin; max resid(k); each band:
|
|
3.51E-14 2.38E-13 4.25E-14 2.38E-13 8.76E-14 7.01E-14 2.22E-14 1.31E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 8.53791E-13 kpt; spin; max resid(k); each band:
|
|
7.76E-14 1.06E-13 3.96E-13 3.45E-14 6.13E-13 8.54E-13 5.43E-14 5.04E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 3.04638E-13 kpt; spin; max resid(k); each band:
|
|
5.64E-14 1.09E-13 1.95E-13 9.30E-14 3.44E-14 3.05E-13 1.10E-13 1.64E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 4.74677E-13 kpt; spin; max resid(k); each band:
|
|
1.12E-13 4.75E-13 9.10E-14 2.40E-14 5.57E-14 3.81E-13 8.45E-14 1.66E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 8.33455E-13 kpt; spin; max resid(k); each band:
|
|
3.50E-13 1.69E-13 3.95E-13 2.15E-13 1.31E-13 2.37E-14 5.70E-13 8.33E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 5.18123E-13 kpt; spin; max resid(k); each band:
|
|
1.12E-13 8.49E-14 1.48E-13 8.36E-14 9.22E-14 6.09E-14 1.59E-13 5.18E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 4.92702E-13 kpt; spin; max resid(k); each band:
|
|
1.11E-13 8.48E-14 1.51E-13 8.41E-14 9.37E-14 6.03E-14 1.64E-13 4.93E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 8.37410E-13 kpt; spin; max resid(k); each band:
|
|
1.70E-13 3.60E-13 2.14E-13 3.92E-13 2.24E-14 1.33E-13 8.37E-13 5.75E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 6.29871E-13 kpt; spin; max resid(k); each band:
|
|
6.30E-13 9.02E-14 2.52E-14 1.73E-14 1.74E-14 2.00E-14 5.21E-13 3.23E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 1.95578E-13 kpt; spin; max resid(k); each band:
|
|
5.89E-14 3.34E-14 1.40E-13 6.89E-14 1.50E-13 1.96E-13 6.69E-14 1.41E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 6.23018E-13 kpt; spin; max resid(k); each band:
|
|
6.23E-13 9.97E-14 3.33E-14 1.75E-14 1.67E-14 1.96E-14 5.27E-13 3.40E-14
|
|
-1.00E-01-1.00E-01
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.02658704E+01 eigvalue= 1.04694025E+00 local= -3.17746287E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.23619809E+01 Hartree= 1.45979927E+00 xc= -6.43925620E-01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.04935347E+00 enl0= -1.16342782E-03 enl1= -5.35627490E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.38591277E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 1.36412004E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.97324718E+00 frxc 2 = 9.07254158E-01
|
|
Resulting in :
|
|
2DEtotal= 0.1495163578E+01 Ha. Also 2DEtotal= 0.406854700570E+02 eV
|
|
(2DErelax= -1.3859127697E+01 Ha. 2DEnonrelax= 1.5354291276E+01 Ha)
|
|
( non-var. 2DEtotal : 1.4951633944E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 3
|
|
Found 6 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 13 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 4 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 5 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 6 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 7 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 8 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 9 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 10 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 11 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 12 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 13 90
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 4 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 5 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 6 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 7 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 8 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 9 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 10 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 11 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 12 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 13 90
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 13 by node 0
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 195.75491348532 9.974E+01 2.091E-01 3.620E+04
|
|
ETOT 2 34.295100456744 -1.615E+02 1.545E-01 1.669E+03
|
|
ETOT 3 26.414868415145 -7.880E+00 4.899E-03 1.937E-01
|
|
ETOT 4 26.413424011359 -1.444E-03 1.387E-06 8.213E-05
|
|
ETOT 5 26.413423222906 -7.885E-07 2.258E-09 5.591E-07
|
|
ETOT 6 26.413423219162 -3.744E-09 6.346E-12 1.018E-08
|
|
ETOT 7 26.413423219109 -5.261E-11 1.816E-14 1.506E-11
|
|
|
|
At SCF step 7 vres2 = 1.51E-11 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 1.8159E-14
|
|
0.0000 0.0000 0.0000 1 1.81589E-14 kpt; spin; max resid(k); each band:
|
|
3.45E-15 2.13E-15 8.55E-16 9.36E-15 1.45E-14 1.82E-14 4.86E-15 1.66E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 6.85249E-15 kpt; spin; max resid(k); each band:
|
|
5.85E-16 1.33E-15 2.02E-15 1.69E-15 6.47E-15 6.85E-15 9.87E-17 2.28E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 6.93307E-15 kpt; spin; max resid(k); each band:
|
|
3.49E-15 8.93E-16 8.05E-16 2.22E-15 1.40E-15 2.93E-15 7.20E-17 6.93E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 1.08653E-14 kpt; spin; max resid(k); each band:
|
|
1.59E-15 1.09E-14 1.46E-15 1.21E-15 1.20E-15 1.40E-15 1.27E-15 6.68E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 1.15462E-14 kpt; spin; max resid(k); each band:
|
|
3.09E-15 5.61E-16 5.63E-15 2.76E-15 6.34E-15 1.15E-14 3.34E-15 3.11E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 9.67843E-15 kpt; spin; max resid(k); each band:
|
|
9.01E-15 8.02E-16 6.34E-15 5.24E-15 1.26E-15 4.43E-15 8.34E-15 9.68E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 8.34221E-15 kpt; spin; max resid(k); each band:
|
|
7.23E-16 4.51E-15 5.56E-15 6.65E-15 8.34E-15 1.53E-15 6.28E-15 3.39E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 1.09251E-14 kpt; spin; max resid(k); each band:
|
|
8.53E-15 8.00E-16 6.36E-15 1.13E-15 1.32E-15 4.27E-15 8.36E-15 1.09E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 3.09527E-15 kpt; spin; max resid(k); each band:
|
|
2.85E-15 6.25E-16 1.50E-15 2.10E-15 2.23E-15 3.10E-15 2.19E-15 2.85E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 5.47416E-15 kpt; spin; max resid(k); each band:
|
|
9.28E-16 1.40E-15 2.29E-15 2.90E-16 4.20E-15 5.02E-15 5.47E-15 2.53E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 1.03955E-14 kpt; spin; max resid(k); each band:
|
|
3.80E-15 9.31E-16 2.17E-15 1.70E-15 1.04E-14 1.89E-15 2.97E-15 8.13E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 9.49824E-15 kpt; spin; max resid(k); each band:
|
|
9.89E-16 2.33E-15 9.50E-15 2.28E-15 7.51E-15 4.68E-16 5.29E-15 3.30E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 1.97839E-14 kpt; spin; max resid(k); each band:
|
|
3.91E-15 1.12E-15 1.33E-15 1.25E-15 1.98E-14 1.32E-15 9.55E-16 5.02E-15
|
|
-1.00E-01-1.00E-01
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.48025532E+01 eigvalue= 3.46188555E+00 local= -2.66331489E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.22027500E+02 Hartree= 2.86490619E+01 xc= -4.83182218E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 1.02297438E+01 enl0= -4.18616979E-02 enl1= -1.71849940E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -6.96062479E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 3.29837567E+01 fr.nonlo= 6.80566547E+00 Ewald= 5.92326231E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -5.13397464E+00 frxc 2 = 2.13160045E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2641342322E+02 Ha. Also 2DEtotal= 0.718745798272E+03 eV
|
|
(2DErelax= -6.9606247900E+01 Ha. 2DEnonrelax= 9.6019671119E+01 Ha)
|
|
( non-var. 2DEtotal : 2.6413424335E+01 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- 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 1.4951632407 0.0000000000
|
|
1 1 2 1 -0.7475815470 0.0000000000
|
|
1 1 3 1 -0.0000000000 0.0000000000
|
|
1 1 1 2 -1.4951619453 0.0000000000
|
|
1 1 2 2 0.7475808950 -0.0000000000
|
|
1 1 3 2 0.0000000000 0.0000000000
|
|
1 1 2 4 0.0000000000 0.0000000000
|
|
1 1 3 4 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 -0.7475815551 0.0000000000
|
|
2 1 2 1 1.4951632365 0.0000000000
|
|
2 1 3 1 -0.0000000000 0.0000000000
|
|
2 1 1 2 0.7475808960 -0.0000000000
|
|
2 1 2 2 -1.4951619339 -0.0000000000
|
|
2 1 3 2 0.0000000000 0.0000000000
|
|
2 1 1 4 0.0000000000 0.0000000000
|
|
2 1 3 4 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 -0.0000000000 0.0000000000
|
|
3 1 2 1 -0.0000000000 0.0000000000
|
|
3 1 3 1 26.4134223196 0.0000000000
|
|
3 1 1 2 0.0000000000 0.0000000000
|
|
3 1 2 2 -0.0000000000 0.0000000000
|
|
3 1 3 2 -26.4134216200 0.0000000000
|
|
3 1 1 4 0.0000000000 0.0000000000
|
|
3 1 2 4 0.0000000000 0.0000000000
|
|
|
|
1 2 1 1 -1.4951619689 -0.0000000000
|
|
1 2 2 1 0.7475809035 0.0000000000
|
|
1 2 3 1 0.0000000000 -0.0000000000
|
|
1 2 1 2 1.4951633995 0.0000000000
|
|
1 2 2 2 -0.7475816307 0.0000000000
|
|
1 2 3 2 -0.0000000000 0.0000000000
|
|
1 2 2 4 0.0000000000 0.0000000000
|
|
1 2 3 4 0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 0.7475809091 0.0000000000
|
|
2 2 2 1 -1.4951619541 0.0000000000
|
|
2 2 3 1 0.0000000000 -0.0000000000
|
|
2 2 1 2 -0.7475816216 0.0000000000
|
|
2 2 2 2 1.4951633944 0.0000000000
|
|
2 2 3 2 -0.0000000000 0.0000000000
|
|
2 2 1 4 0.0000000000 0.0000000000
|
|
2 2 3 4 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 -0.0000000000 -0.0000000000
|
|
3 2 2 1 -0.0000000000 -0.0000000000
|
|
3 2 3 1 -26.4134216225 -0.0000000000
|
|
3 2 1 2 -0.0000000000 0.0000000000
|
|
3 2 2 2 -0.0000000000 0.0000000000
|
|
3 2 3 2 26.4134243355 0.0000000000
|
|
3 2 1 4 0.0000000000 0.0000000000
|
|
3 2 2 4 0.0000000000 0.0000000000
|
|
|
|
1 4 2 1 0.0000000000 0.0000000000
|
|
1 4 3 1 0.0000000000 0.0000000000
|
|
1 4 2 2 0.0000000000 0.0000000000
|
|
1 4 3 2 0.0000000000 0.0000000000
|
|
1 4 3 4 0.0000000000 0.0000000000
|
|
|
|
2 4 1 1 0.0000000000 0.0000000000
|
|
2 4 3 1 0.0000000000 0.0000000000
|
|
2 4 1 2 0.0000000000 0.0000000000
|
|
2 4 3 2 0.0000000000 0.0000000000
|
|
2 4 3 4 0.0000000000 0.0000000000
|
|
|
|
3 4 1 1 0.0000000000 0.0000000000
|
|
3 4 2 1 0.0000000000 0.0000000000
|
|
3 4 1 2 0.0000000000 0.0000000000
|
|
3 4 2 2 0.0000000000 0.0000000000
|
|
3 4 1 4 0.0000000000 0.0000000000
|
|
3 4 2 4 0.0000000000 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 0.0480851886 0.0000000000
|
|
1 1 2 1 0.0000000027 0.0000000000
|
|
1 1 3 1 -0.0000000000 0.0000000000
|
|
1 1 1 2 -0.0480851469 0.0000000000
|
|
1 1 2 2 -0.0000000029 0.0000000000
|
|
1 1 3 2 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 0.0000000024 0.0000000000
|
|
2 1 2 1 0.0480851914 0.0000000000
|
|
2 1 3 1 -0.0000000000 0.0000000000
|
|
2 1 1 2 -0.0000000028 0.0000000000
|
|
2 1 2 2 -0.0480851498 -0.0000000000
|
|
2 1 3 2 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 -0.0000000000 0.0000000000
|
|
3 1 2 1 -0.0000000000 0.0000000000
|
|
3 1 3 1 0.3369108931 0.0000000000
|
|
3 1 1 2 0.0000000000 0.0000000000
|
|
3 1 2 2 -0.0000000000 0.0000000000
|
|
3 1 3 2 -0.3369108842 0.0000000000
|
|
|
|
1 2 1 1 -0.0480851477 -0.0000000000
|
|
1 2 2 1 -0.0000000030 -0.0000000000
|
|
1 2 3 1 0.0000000000 -0.0000000000
|
|
1 2 1 2 0.0480851937 0.0000000000
|
|
1 2 2 2 0.0000000026 0.0000000000
|
|
1 2 3 2 -0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 -0.0000000028 -0.0000000000
|
|
2 2 2 1 -0.0480851504 0.0000000000
|
|
2 2 3 1 0.0000000000 -0.0000000000
|
|
2 2 1 2 0.0000000029 0.0000000000
|
|
2 2 2 2 0.0480851966 0.0000000000
|
|
2 2 3 2 -0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 -0.0000000000 -0.0000000000
|
|
3 2 2 1 -0.0000000000 -0.0000000000
|
|
3 2 3 1 -0.3369108842 -0.0000000000
|
|
3 2 1 2 -0.0000000000 0.0000000000
|
|
3 2 2 2 -0.0000000000 0.0000000000
|
|
3 2 3 2 0.3369109188 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
4.993624E-07 7.071536E-07 7.109833E-07 1.049696E-03 1.049696E-03
|
|
2.778532E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 1.095974E-01 1.552023E-01 1.560428E-01 2.303816E+02 2.303816E+02
|
|
- 6.098173E+02
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
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- nproc = 1
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|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
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|
R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
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|
R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
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Unit cell volume ucvol= 2.3843101E+02 bohr^3
|
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
|
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setup1 : take into account q-point for computing boxcut.
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|
|
|
getcut: wavevector= 0.5000 0.0000 0.0000 ngfft= 10 10 16
|
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ecut(hartree)= 4.000 => boxcut(ratio)= 1.79639
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|
|
--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
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- Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994
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- 22.00000 4.00000 940714 znucl, zion, pspdat
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1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
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0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 66.67453488
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|
--- l ekb(1:nproj) -->
|
|
1 0.915537
|
|
2 -8.015692
|
|
pspatm: atomic psp has been read and splines computed
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--------------------------------------------------------------------------------
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-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
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- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
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- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
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- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
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- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
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|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
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|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
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|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
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|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
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|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
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|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
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|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
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|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90
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|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
==> initialize data related to q vector <==
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|
|
|
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
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 48 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 1 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 3 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 6 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 8 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 13 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 14 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 15 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 16 88
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 17 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 19 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 21 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 22 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 24 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 29 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 30 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 31 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 33 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 35 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 37 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 38 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 39 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 40 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 45 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 46 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 47 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 48 94
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 48 by node 0
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 424.74566786776 3.831E+02 1.319E-01 8.589E+04
|
|
ETOT 2 767.07858138202 3.423E+02 2.555E-01 1.512E+05
|
|
ETOT 3 16.395861929676 -7.507E+02 7.567E-02 6.486E+02
|
|
ETOT 4 11.786542794767 -4.609E+00 4.256E-04 1.138E+01
|
|
ETOT 5 11.610538339148 -1.760E-01 1.067E-05 2.932E-01
|
|
ETOT 6 11.609103338884 -1.435E-03 2.426E-07 2.751E-04
|
|
ETOT 7 11.609101026388 -2.312E-06 7.659E-10 1.568E-05
|
|
ETOT 8 11.609100898309 -1.281E-07 4.147E-11 1.035E-07
|
|
ETOT 9 11.609100897874 -4.349E-10 2.670E-13 1.853E-09
|
|
|
|
At SCF step 9 vres2 = 1.85E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 2.6702E-13
|
|
0.0000 0.0000 0.0000 1 1.43151E-13 kpt; spin; max resid(k); each band:
|
|
5.82E-14 7.05E-15 1.43E-13 7.69E-14 7.43E-14 3.03E-14 2.83E-14 4.06E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 1.34572E-13 kpt; spin; max resid(k); each band:
|
|
1.31E-14 2.98E-14 1.92E-14 3.32E-14 1.35E-13 8.38E-14 5.97E-14 1.76E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 1.97523E-13 kpt; spin; max resid(k); each band:
|
|
2.96E-14 4.80E-15 9.50E-14 3.45E-14 1.98E-13 5.74E-14 5.34E-14 7.84E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 1.34553E-13 kpt; spin; max resid(k); each band:
|
|
1.31E-14 9.63E-15 1.92E-14 3.32E-14 1.35E-13 8.36E-14 5.97E-14 5.39E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 7.54434E-14 kpt; spin; max resid(k); each band:
|
|
6.31E-15 7.54E-14 1.56E-14 4.64E-14 4.46E-14 5.13E-15 5.60E-14 2.49E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 1.05304E-13 kpt; spin; max resid(k); each band:
|
|
2.78E-14 1.53E-14 1.76E-14 1.05E-13 4.13E-14 2.00E-14 7.23E-14 4.74E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 1.45070E-13 kpt; spin; max resid(k); each band:
|
|
3.51E-14 1.47E-14 1.73E-14 1.45E-13 6.21E-14 9.44E-15 5.47E-14 5.18E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 7.72710E-14 kpt; spin; max resid(k); each band:
|
|
7.73E-14 1.40E-14 1.60E-14 4.35E-14 6.17E-14 4.02E-15 5.06E-14 3.56E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 1.10475E-13 kpt; spin; max resid(k); each band:
|
|
1.68E-14 9.06E-15 2.80E-14 7.76E-14 4.25E-14 2.58E-14 5.00E-14 1.10E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 1.09336E-13 kpt; spin; max resid(k); each band:
|
|
5.64E-15 2.08E-14 3.65E-14 2.43E-14 5.06E-14 1.09E-13 2.70E-14 6.53E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 1.58996E-13 kpt; spin; max resid(k); each band:
|
|
3.05E-14 8.44E-15 4.14E-14 2.29E-14 3.41E-14 1.59E-13 8.98E-14 7.12E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 1.20570E-13 kpt; spin; max resid(k); each band:
|
|
5.64E-15 2.08E-14 3.65E-14 2.43E-14 5.06E-14 1.21E-13 2.67E-14 6.53E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 6.54307E-14 kpt; spin; max resid(k); each band:
|
|
6.31E-15 6.54E-14 1.56E-14 4.65E-14 4.46E-14 5.09E-15 5.60E-14 2.23E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 7.72688E-14 kpt; spin; max resid(k); each band:
|
|
7.73E-14 1.42E-14 1.60E-14 4.35E-14 6.17E-14 3.67E-15 5.06E-14 4.63E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 6.21397E-14 kpt; spin; max resid(k); each band:
|
|
3.51E-14 1.47E-14 1.73E-14 1.49E-14 6.21E-14 9.53E-15 5.47E-14 5.17E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 1.02776E-13 kpt; spin; max resid(k); each band:
|
|
2.78E-14 1.53E-14 1.76E-14 1.03E-13 4.12E-14 2.05E-14 2.34E-14 4.74E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 1.48726E-13 kpt; spin; max resid(k); each band:
|
|
5.56E-14 7.65E-15 1.75E-14 1.28E-13 4.80E-14 4.81E-14 1.49E-13 1.00E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 6.10427E-14 kpt; spin; max resid(k); each band:
|
|
1.40E-14 8.30E-15 2.58E-14 3.18E-14 3.58E-14 5.11E-14 2.24E-14 6.10E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 7.97581E-14 kpt; spin; max resid(k); each band:
|
|
4.31E-14 8.09E-15 6.27E-14 3.89E-14 1.28E-14 7.98E-14 2.35E-14 6.09E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 6.10876E-14 kpt; spin; max resid(k); each band:
|
|
1.40E-14 8.29E-15 2.58E-14 3.19E-14 3.58E-14 5.11E-14 2.24E-14 6.11E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 7.09457E-14 kpt; spin; max resid(k); each band:
|
|
8.09E-15 7.65E-15 2.72E-14 5.25E-14 5.47E-14 5.38E-14 7.09E-14 6.60E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 2.35376E-13 kpt; spin; max resid(k); each band:
|
|
1.20E-14 1.09E-14 4.57E-14 3.63E-14 1.80E-13 3.95E-14 5.86E-14 2.35E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 7.27835E-14 kpt; spin; max resid(k); each band:
|
|
2.89E-14 1.05E-14 3.21E-14 2.87E-14 6.41E-14 3.90E-14 7.28E-14 4.11E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 8.62872E-14 kpt; spin; max resid(k); each band:
|
|
7.03E-15 1.32E-14 2.40E-14 5.38E-14 5.82E-14 3.85E-14 7.09E-14 8.63E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 6.47915E-14 kpt; spin; max resid(k); each band:
|
|
7.78E-15 7.53E-15 1.43E-14 1.65E-14 3.05E-14 4.32E-14 5.19E-14 6.48E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 1.34958E-13 kpt; spin; max resid(k); each band:
|
|
6.20E-15 1.29E-14 3.91E-14 3.38E-14 3.15E-14 3.42E-14 6.00E-14 1.35E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 7.02817E-14 kpt; spin; max resid(k); each band:
|
|
7.27E-15 9.76E-15 1.64E-14 2.21E-14 3.27E-14 3.27E-14 5.33E-14 7.03E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 1.34941E-13 kpt; spin; max resid(k); each band:
|
|
6.21E-15 1.30E-14 3.91E-14 3.38E-14 3.15E-14 3.42E-14 6.00E-14 1.35E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 7.09463E-14 kpt; spin; max resid(k); each band:
|
|
8.09E-15 7.64E-15 2.72E-14 5.25E-14 5.47E-14 5.38E-14 7.09E-14 6.60E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 8.62644E-14 kpt; spin; max resid(k); each band:
|
|
7.03E-15 1.32E-14 2.40E-14 5.38E-14 5.82E-14 3.85E-14 7.09E-14 8.63E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 7.28083E-14 kpt; spin; max resid(k); each band:
|
|
2.89E-14 1.05E-14 3.21E-14 2.87E-14 6.41E-14 3.89E-14 7.28E-14 4.10E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 2.35537E-13 kpt; spin; max resid(k); each band:
|
|
1.20E-14 1.09E-14 4.58E-14 3.63E-14 1.80E-13 3.95E-14 5.86E-14 2.36E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 8.48588E-14 kpt; spin; max resid(k); each band:
|
|
3.29E-14 2.10E-15 4.33E-14 6.42E-14 8.49E-14 2.96E-14 2.91E-14 3.24E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 2.66847E-13 kpt; spin; max resid(k); each band:
|
|
8.38E-14 4.32E-15 4.42E-14 2.37E-14 3.54E-14 3.29E-14 2.67E-13 6.52E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 2.23251E-13 kpt; spin; max resid(k); each band:
|
|
1.46E-14 1.18E-14 2.24E-14 2.20E-14 4.84E-14 3.03E-14 2.23E-13 8.84E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 2.67023E-13 kpt; spin; max resid(k); each band:
|
|
4.32E-15 8.37E-14 2.37E-14 4.42E-14 3.29E-14 3.54E-14 6.52E-14 2.67E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 1.01562E-13 kpt; spin; max resid(k); each band:
|
|
6.78E-15 9.58E-15 3.45E-14 5.44E-14 5.69E-14 7.04E-14 1.98E-14 1.02E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 1.00277E-13 kpt; spin; max resid(k); each band:
|
|
5.94E-15 8.56E-15 6.64E-14 5.39E-14 5.35E-14 4.31E-14 1.00E-13 1.18E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 1.74682E-13 kpt; spin; max resid(k); each band:
|
|
4.71E-15 7.99E-15 7.65E-14 1.35E-14 3.07E-14 3.75E-14 1.48E-13 1.75E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 1.76954E-13 kpt; spin; max resid(k); each band:
|
|
8.42E-15 9.06E-15 5.41E-14 7.44E-14 5.12E-14 4.73E-14 1.77E-13 1.09E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 9.12895E-14 kpt; spin; max resid(k); each band:
|
|
1.83E-14 7.09E-14 9.91E-15 2.25E-14 7.42E-14 9.13E-14 2.70E-14 5.01E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 4.59576E-14 kpt; spin; max resid(k); each band:
|
|
9.24E-15 7.89E-15 2.81E-14 4.60E-14 1.37E-14 3.84E-14 2.36E-14 4.05E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 1.49117E-13 kpt; spin; max resid(k); each band:
|
|
7.87E-15 1.01E-13 1.18E-14 1.49E-13 5.72E-15 1.08E-14 3.70E-14 3.05E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 4.59515E-14 kpt; spin; max resid(k); each band:
|
|
7.89E-15 9.24E-15 4.60E-14 2.81E-14 3.84E-14 1.37E-14 4.05E-14 2.36E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 1.01492E-13 kpt; spin; max resid(k); each band:
|
|
9.58E-15 6.78E-15 5.44E-14 3.45E-14 7.04E-14 5.69E-14 1.01E-13 1.98E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 1.76947E-13 kpt; spin; max resid(k); each band:
|
|
9.06E-15 8.42E-15 7.44E-14 5.41E-14 4.73E-14 5.12E-14 1.09E-13 1.77E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 1.74732E-13 kpt; spin; max resid(k); each band:
|
|
7.99E-15 4.71E-15 1.35E-14 7.65E-14 3.75E-14 3.07E-14 1.75E-13 1.48E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 1.00187E-13 kpt; spin; max resid(k); each band:
|
|
8.56E-15 5.93E-15 5.38E-14 6.65E-14 4.32E-14 5.35E-14 1.18E-14 1.00E-13
|
|
-1.00E-01-1.00E-01
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.32315294E+01 eigvalue= 1.28196644E+00 local= -8.25452258E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -5.31660244E+01 Hartree= 1.51806498E+01 xc= -2.42545618E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.47963916E+00 enl0= 8.77656240E-02 enl1= -6.85526963E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.00106521E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 2.77402616E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -2.08392692E+00 frxc 2 = 9.07253996E-01
|
|
Resulting in :
|
|
2DEtotal= 0.1160910090E+02 Ha. Also 2DEtotal= 0.315899700802E+03 eV
|
|
(2DErelax= -3.0010652089E+01 Ha. 2DEnonrelax= 4.1619752987E+01 Ha)
|
|
( non-var. 2DEtotal : 1.1609105953E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 48 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 1 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 3 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 6 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 8 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 13 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 14 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 15 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 16 88
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 17 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 19 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 21 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 22 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 24 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 29 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 30 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 31 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 33 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 35 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 37 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 38 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 39 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 40 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 45 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 46 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 47 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 48 94
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 48 by node 0
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 6.0905425413288 -1.332E+01 6.398E-02 8.461E+01
|
|
ETOT 2 5.1922165288693 -8.983E-01 6.538E-04 9.379E+00
|
|
ETOT 3 5.0863726756414 -1.058E-01 3.665E-05 1.797E-02
|
|
ETOT 4 5.0862211047623 -1.516E-04 1.491E-07 2.659E-05
|
|
ETOT 5 5.0862208914306 -2.133E-07 4.256E-10 8.603E-07
|
|
ETOT 6 5.0862208957162 4.286E-09 1.044E-12 1.680E-06
|
|
ETOT 7 5.0862208870544 -8.662E-09 6.660E-13 1.427E-09
|
|
|
|
At SCF step 7 vres2 = 1.43E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 6.6597E-13
|
|
0.0000 0.0000 0.0000 1 2.72363E-13 kpt; spin; max resid(k); each band:
|
|
4.29E-15 2.39E-15 1.30E-14 2.72E-13 8.90E-14 5.38E-14 1.68E-13 1.90E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 1.69759E-13 kpt; spin; max resid(k); each band:
|
|
1.21E-15 9.43E-15 3.37E-15 1.70E-13 1.51E-13 9.44E-14 1.10E-13 5.05E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 6.65969E-13 kpt; spin; max resid(k); each band:
|
|
6.08E-15 2.94E-14 4.37E-14 4.36E-14 1.20E-13 1.01E-13 3.15E-15 6.66E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 1.71221E-13 kpt; spin; max resid(k); each band:
|
|
1.08E-15 9.45E-15 3.67E-15 1.71E-13 1.64E-13 8.48E-14 1.10E-13 5.01E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 6.44221E-14 kpt; spin; max resid(k); each band:
|
|
1.07E-14 5.52E-15 2.51E-15 3.25E-14 4.24E-14 6.44E-14 4.75E-14 5.47E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 1.64619E-13 kpt; spin; max resid(k); each band:
|
|
2.00E-15 6.49E-15 4.68E-14 2.27E-14 1.55E-13 1.35E-13 1.65E-13 7.31E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 1.90762E-13 kpt; spin; max resid(k); each band:
|
|
1.91E-15 8.11E-15 3.36E-14 2.57E-14 1.91E-13 1.42E-13 1.63E-13 7.42E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 1.15951E-13 kpt; spin; max resid(k); each band:
|
|
7.77E-15 5.86E-15 1.21E-14 3.20E-14 4.83E-14 1.16E-13 3.26E-14 5.41E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 9.89973E-14 kpt; spin; max resid(k); each band:
|
|
1.34E-14 1.38E-14 3.88E-15 2.80E-15 6.47E-14 5.57E-14 2.53E-14 9.90E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 2.49510E-13 kpt; spin; max resid(k); each band:
|
|
1.67E-14 6.26E-14 1.90E-14 1.04E-14 2.91E-14 2.50E-13 9.13E-14 2.62E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 2.36780E-13 kpt; spin; max resid(k); each band:
|
|
1.86E-14 1.11E-14 1.63E-15 3.18E-15 7.71E-14 4.31E-14 2.37E-13 5.95E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 8.65538E-14 kpt; spin; max resid(k); each band:
|
|
1.17E-14 6.99E-14 2.38E-14 8.74E-15 2.72E-14 4.06E-14 8.66E-14 2.62E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 1.28286E-13 kpt; spin; max resid(k); each band:
|
|
1.29E-14 8.07E-15 3.34E-15 3.13E-14 1.28E-13 1.26E-13 4.70E-14 5.63E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 1.46912E-13 kpt; spin; max resid(k); each band:
|
|
1.03E-14 6.45E-15 1.74E-14 3.12E-14 1.47E-13 1.39E-13 3.19E-14 5.37E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 1.93367E-13 kpt; spin; max resid(k); each band:
|
|
1.50E-15 8.44E-15 3.36E-14 2.77E-14 1.93E-13 1.45E-13 1.65E-13 6.35E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 1.50494E-13 kpt; spin; max resid(k); each band:
|
|
1.55E-15 6.87E-15 4.82E-14 2.45E-14 1.50E-13 1.30E-13 1.22E-13 6.45E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 7.32075E-14 kpt; spin; max resid(k); each band:
|
|
3.64E-15 9.10E-16 2.43E-15 6.61E-14 1.70E-14 3.75E-14 6.36E-14 7.32E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 1.76165E-13 kpt; spin; max resid(k); each band:
|
|
1.09E-15 1.34E-15 3.52E-14 1.32E-13 1.25E-13 3.57E-14 1.76E-13 1.03E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 1.15311E-13 kpt; spin; max resid(k); each band:
|
|
2.72E-15 5.53E-15 3.77E-14 3.32E-14 1.15E-13 1.02E-13 8.15E-14 5.39E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 1.76080E-13 kpt; spin; max resid(k); each band:
|
|
1.50E-15 1.02E-14 3.39E-14 1.44E-13 1.27E-13 3.54E-14 1.76E-13 1.03E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 7.69396E-14 kpt; spin; max resid(k); each band:
|
|
1.10E-14 1.34E-14 3.15E-14 5.03E-14 4.46E-14 7.69E-14 5.69E-14 3.48E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 4.61040E-13 kpt; spin; max resid(k); each band:
|
|
1.92E-14 3.48E-14 1.09E-13 9.52E-14 7.79E-14 1.77E-14 7.50E-14 4.61E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 4.08744E-13 kpt; spin; max resid(k); each band:
|
|
2.68E-15 6.52E-15 9.01E-14 1.19E-13 6.64E-14 2.06E-14 3.09E-13 4.09E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 7.64825E-14 kpt; spin; max resid(k); each band:
|
|
1.08E-14 1.32E-14 2.94E-14 5.17E-14 5.13E-14 7.65E-14 4.35E-14 2.92E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 1.51465E-13 kpt; spin; max resid(k); each band:
|
|
1.30E-14 5.07E-15 2.29E-14 2.65E-14 1.51E-13 3.11E-14 2.68E-14 3.75E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 1.91197E-13 kpt; spin; max resid(k); each band:
|
|
1.80E-14 1.60E-14 5.69E-14 1.17E-13 8.29E-14 1.47E-13 1.91E-13 6.46E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 2.15795E-13 kpt; spin; max resid(k); each band:
|
|
1.32E-14 1.37E-14 3.36E-14 2.41E-14 1.42E-13 3.68E-14 2.16E-13 2.79E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 1.81267E-13 kpt; spin; max resid(k); each band:
|
|
1.30E-14 1.36E-14 5.66E-14 1.22E-13 8.35E-14 1.48E-13 1.81E-13 6.53E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 7.70762E-14 kpt; spin; max resid(k); each band:
|
|
1.38E-14 1.67E-14 3.26E-14 4.97E-14 4.33E-14 7.71E-14 5.74E-14 3.50E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 7.60446E-14 kpt; spin; max resid(k); each band:
|
|
1.38E-14 1.69E-14 3.02E-14 5.15E-14 5.02E-14 7.60E-14 4.28E-14 2.97E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 4.03887E-13 kpt; spin; max resid(k); each band:
|
|
3.26E-15 7.74E-15 8.66E-14 1.24E-13 6.32E-14 2.06E-14 3.12E-13 4.04E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 4.52988E-13 kpt; spin; max resid(k); each band:
|
|
3.76E-15 4.17E-14 1.06E-13 1.01E-13 7.42E-14 1.73E-14 7.60E-14 4.53E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 5.36034E-14 kpt; spin; max resid(k); each band:
|
|
6.57E-16 4.35E-15 1.69E-14 1.62E-14 2.21E-14 4.35E-14 2.95E-14 5.36E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 1.28079E-13 kpt; spin; max resid(k); each band:
|
|
1.75E-15 7.98E-15 8.68E-14 7.50E-14 3.98E-14 3.21E-14 1.28E-13 1.21E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 1.06743E-13 kpt; spin; max resid(k); each band:
|
|
1.53E-14 1.77E-14 3.82E-14 3.15E-14 3.78E-14 3.70E-14 1.07E-13 9.09E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 1.27524E-13 kpt; spin; max resid(k); each band:
|
|
6.66E-15 1.29E-14 7.59E-14 8.32E-14 3.64E-14 3.58E-14 1.21E-13 1.28E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 1.63078E-13 kpt; spin; max resid(k); each band:
|
|
1.22E-14 1.46E-14 1.58E-13 1.63E-13 5.64E-14 4.28E-14 7.58E-14 4.65E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 1.20770E-13 kpt; spin; max resid(k); each band:
|
|
2.01E-14 1.85E-14 8.68E-14 6.33E-14 1.21E-13 1.14E-13 1.17E-13 1.19E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 1.30363E-13 kpt; spin; max resid(k); each band:
|
|
2.25E-14 3.04E-15 4.39E-14 7.37E-14 1.20E-13 1.02E-13 1.30E-13 9.20E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 1.46031E-13 kpt; spin; max resid(k); each band:
|
|
1.46E-14 1.28E-14 1.46E-13 1.45E-13 6.28E-14 4.58E-14 6.05E-14 6.96E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 4.33534E-14 kpt; spin; max resid(k); each band:
|
|
1.64E-14 1.38E-14 3.09E-14 3.93E-14 3.65E-14 3.51E-14 4.34E-14 3.78E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 1.39759E-13 kpt; spin; max resid(k); each band:
|
|
9.06E-15 2.32E-15 1.07E-13 1.32E-13 7.28E-14 7.68E-14 1.20E-13 1.40E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 4.75076E-14 kpt; spin; max resid(k); each band:
|
|
1.16E-14 2.57E-14 4.75E-14 4.23E-14 4.29E-14 3.99E-14 2.42E-14 2.09E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 1.37160E-13 kpt; spin; max resid(k); each band:
|
|
1.25E-14 8.50E-15 1.16E-13 1.08E-13 8.96E-14 7.24E-14 1.37E-13 1.20E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 1.61844E-13 kpt; spin; max resid(k); each band:
|
|
1.97E-14 1.12E-14 1.60E-13 1.62E-13 5.19E-14 4.82E-14 6.11E-14 7.24E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 1.55480E-13 kpt; spin; max resid(k); each band:
|
|
1.19E-14 1.95E-14 1.47E-13 1.55E-13 5.28E-14 5.40E-14 6.47E-14 6.12E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 1.21431E-13 kpt; spin; max resid(k); each band:
|
|
2.17E-14 4.17E-15 6.59E-14 5.34E-14 1.07E-13 1.08E-13 1.21E-13 1.00E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 1.34439E-13 kpt; spin; max resid(k); each band:
|
|
1.61E-14 4.39E-15 6.81E-14 8.86E-14 1.09E-13 1.17E-13 1.06E-13 1.34E-13
|
|
-1.00E-01-1.00E-01
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.11885165E+01 eigvalue= 1.11616314E+00 local= -4.64292140E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.28276334E+01 Hartree= 1.63001519E+00 xc= -8.88824752E-01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 1.70620766E+00 enl0= 3.90842431E-02 enl1= -5.82610827E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.43268718E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 5.46030299E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -2.01062854E+00 frxc 2 = 9.07253996E-01
|
|
Resulting in :
|
|
2DEtotal= 0.5086220887E+01 Ha. Also 2DEtotal= 0.138403108954E+03 eV
|
|
(2DErelax= -1.4326871823E+01 Ha. 2DEnonrelax= 1.9413092710E+01 Ha)
|
|
( non-var. 2DEtotal : 5.0862218854E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 40 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 11 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 13 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 15 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 16 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 17 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 20 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 21 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 23 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 25 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 26 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 27 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 28 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 29 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 30 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 31 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 33 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 34 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 35 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 36 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 37 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 38 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 39 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 40 91
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 1 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 3 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 6 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 8 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 11 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 13 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 15 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 16 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 18 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 20 91
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 21 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 23 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 25 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 26 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 27 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 28 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 29 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 30 90
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 31 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 33 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 34 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 35 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 36 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 37 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 38 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 39 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 40 91
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 40 by node 0
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 32.388665591479 -3.422E+01 8.772E-02 1.491E+03
|
|
ETOT 2 21.196607250036 -1.119E+01 1.268E-02 4.574E+01
|
|
ETOT 3 20.849144439042 -3.475E-01 4.326E-04 6.711E-02
|
|
ETOT 4 20.848579973856 -5.645E-04 4.905E-07 7.071E-04
|
|
ETOT 5 20.848574286093 -5.688E-06 3.500E-09 4.745E-06
|
|
ETOT 6 20.848574254249 -3.184E-08 2.221E-11 1.236E-08
|
|
ETOT 7 20.848574254160 -8.934E-11 1.293E-13 8.880E-10
|
|
|
|
At SCF step 7 vres2 = 8.88E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 1.2931E-13
|
|
0.0000 0.0000 0.0000 1 3.46162E-14 kpt; spin; max resid(k); each band:
|
|
3.46E-14 8.46E-15 1.22E-16 5.76E-15 2.63E-14 8.50E-15 1.05E-14 7.03E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 8.52671E-14 kpt; spin; max resid(k); each band:
|
|
2.61E-15 7.30E-15 4.79E-15 6.56E-15 1.35E-14 8.53E-14 1.26E-15 2.16E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 4.74895E-14 kpt; spin; max resid(k); each band:
|
|
3.38E-14 2.32E-14 4.75E-14 1.13E-14 2.23E-14 1.84E-15 1.21E-14 3.70E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 8.52671E-14 kpt; spin; max resid(k); each band:
|
|
2.78E-15 7.30E-15 4.78E-15 6.52E-15 1.38E-14 8.53E-14 1.25E-15 2.35E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 5.57728E-14 kpt; spin; max resid(k); each band:
|
|
2.41E-14 1.29E-14 2.50E-14 1.24E-14 8.88E-15 3.42E-14 4.01E-15 5.58E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 4.40013E-14 kpt; spin; max resid(k); each band:
|
|
5.08E-15 1.60E-14 3.33E-14 4.40E-14 2.05E-14 4.14E-14 9.51E-15 1.42E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 4.39899E-14 kpt; spin; max resid(k); each band:
|
|
4.54E-15 1.60E-14 3.65E-14 4.40E-14 1.48E-14 4.14E-14 9.51E-15 1.24E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 5.57674E-14 kpt; spin; max resid(k); each band:
|
|
2.46E-14 1.29E-14 3.52E-15 1.24E-14 7.68E-15 3.42E-14 5.55E-15 5.58E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 4.34232E-14 kpt; spin; max resid(k); each band:
|
|
1.24E-14 2.20E-14 2.22E-14 4.32E-14 5.43E-15 1.51E-14 2.78E-15 4.34E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 4.44319E-14 kpt; spin; max resid(k); each band:
|
|
3.43E-14 3.78E-14 4.44E-14 6.82E-15 7.97E-15 9.64E-15 1.96E-14 2.46E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 6.41875E-14 kpt; spin; max resid(k); each band:
|
|
3.33E-14 8.06E-15 5.58E-15 6.42E-14 2.13E-14 2.46E-14 8.97E-15 2.09E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 4.40676E-14 kpt; spin; max resid(k); each band:
|
|
4.06E-14 5.89E-15 1.21E-14 9.64E-15 1.08E-14 2.23E-14 4.41E-14 2.96E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 1.29307E-13 kpt; spin; max resid(k); each band:
|
|
4.77E-14 1.47E-14 3.27E-14 5.31E-14 3.23E-14 2.72E-14 1.29E-13 4.38E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 5.15779E-14 kpt; spin; max resid(k); each band:
|
|
4.00E-14 5.86E-15 1.18E-14 9.80E-15 1.13E-14 1.91E-14 5.16E-14 2.90E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 3.58022E-14 kpt; spin; max resid(k); each band:
|
|
4.73E-15 1.01E-14 6.76E-15 9.70E-15 1.77E-14 3.58E-14 1.04E-14 2.13E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 7.07721E-14 kpt; spin; max resid(k); each band:
|
|
1.10E-14 9.26E-15 6.51E-15 2.08E-14 9.32E-15 7.08E-14 4.02E-14 2.49E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 7.12726E-14 kpt; spin; max resid(k); each band:
|
|
1.06E-14 9.25E-15 6.33E-15 2.04E-14 9.29E-15 7.13E-14 3.55E-14 2.62E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 3.42480E-14 kpt; spin; max resid(k); each band:
|
|
4.72E-15 1.00E-14 6.80E-15 9.89E-15 1.67E-14 3.42E-14 7.66E-15 2.15E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 3.56674E-14 kpt; spin; max resid(k); each band:
|
|
3.37E-14 2.82E-14 3.57E-14 5.16E-15 5.18E-15 2.07E-14 6.89E-15 3.00E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 3.65842E-14 kpt; spin; max resid(k); each band:
|
|
3.55E-14 9.38E-15 1.67E-14 1.35E-14 1.60E-14 3.66E-14 1.09E-14 3.50E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 4.14297E-14 kpt; spin; max resid(k); each band:
|
|
1.39E-14 4.14E-14 2.51E-15 1.62E-14 6.32E-15 3.72E-15 4.40E-15 5.15E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 6.16181E-14 kpt; spin; max resid(k); each band:
|
|
4.97E-15 6.16E-14 1.67E-14 5.48E-14 1.26E-14 3.18E-14 4.24E-14 1.66E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 4.68641E-14 kpt; spin; max resid(k); each band:
|
|
1.02E-14 2.05E-14 2.03E-14 3.82E-14 1.37E-14 1.48E-14 2.63E-14 4.69E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 6.16251E-14 kpt; spin; max resid(k); each band:
|
|
6.16E-14 4.97E-15 5.48E-14 1.67E-14 3.17E-14 1.26E-14 1.88E-14 2.29E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 4.98275E-14 kpt; spin; max resid(k); each band:
|
|
4.98E-14 5.83E-15 2.05E-14 1.88E-14 9.57E-15 1.73E-14 4.29E-14 8.58E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 7.59980E-14 kpt; spin; max resid(k); each band:
|
|
9.94E-15 1.09E-14 9.96E-15 8.59E-15 1.96E-14 7.60E-14 4.13E-14 3.89E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 7.60230E-14 kpt; spin; max resid(k); each band:
|
|
9.94E-15 1.09E-14 9.96E-15 8.59E-15 1.96E-14 7.60E-14 4.12E-14 3.89E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 4.98301E-14 kpt; spin; max resid(k); each band:
|
|
5.83E-15 4.98E-14 1.88E-14 2.06E-14 1.73E-14 9.57E-15 8.58E-15 4.29E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 4.21795E-14 kpt; spin; max resid(k); each band:
|
|
3.40E-14 6.41E-15 9.60E-15 4.22E-14 3.27E-14 1.16E-14 1.13E-14 2.23E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 6.40515E-14 kpt; spin; max resid(k); each band:
|
|
1.65E-14 6.90E-15 6.41E-14 9.61E-15 2.09E-14 6.15E-15 5.61E-14 2.39E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 6.23055E-14 kpt; spin; max resid(k); each band:
|
|
3.34E-14 8.07E-15 5.58E-15 6.23E-14 2.14E-14 2.46E-14 9.05E-15 2.10E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 4.34947E-14 kpt; spin; max resid(k); each band:
|
|
4.00E-14 5.85E-15 1.18E-14 9.78E-15 1.12E-14 1.92E-14 4.35E-14 2.92E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 -0.2500 1 5.97036E-14 kpt; spin; max resid(k); each band:
|
|
4.76E-14 1.47E-14 3.28E-14 5.29E-14 3.30E-14 2.69E-14 5.97E-14 4.04E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 -0.2500 1 5.38361E-14 kpt; spin; max resid(k); each band:
|
|
4.06E-14 5.89E-15 1.21E-14 9.63E-15 1.07E-14 2.24E-14 5.38E-14 3.01E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 -0.2500 1 3.39559E-14 kpt; spin; max resid(k); each band:
|
|
4.72E-15 1.00E-14 6.81E-15 9.84E-15 1.66E-14 3.40E-14 7.56E-15 2.15E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 -0.2500 1 7.13889E-14 kpt; spin; max resid(k); each band:
|
|
1.08E-14 9.22E-15 6.32E-15 2.02E-14 9.30E-15 7.14E-14 3.56E-14 2.73E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 -0.2500 1 7.09288E-14 kpt; spin; max resid(k); each band:
|
|
1.11E-14 9.24E-15 6.51E-15 2.06E-14 9.34E-15 7.09E-14 4.02E-14 2.61E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 -0.2500 1 3.55165E-14 kpt; spin; max resid(k); each band:
|
|
4.73E-15 1.01E-14 6.77E-15 9.65E-15 1.76E-14 3.55E-14 1.03E-14 2.13E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 -0.2500 1 3.57813E-14 kpt; spin; max resid(k); each band:
|
|
3.36E-14 2.82E-14 3.58E-14 5.16E-15 5.16E-15 2.11E-14 6.98E-15 3.01E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 -0.2500 1 3.67936E-14 kpt; spin; max resid(k); each band:
|
|
3.56E-14 9.39E-15 1.67E-14 1.36E-14 1.60E-14 3.68E-14 1.08E-14 3.56E-14
|
|
-1.00E-01-1.00E-01
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.12511498E+01 eigvalue= 3.03088005E+00 local= -1.69431642E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -7.45777309E+01 Hartree= 8.78232932E+00 xc= -3.24218182E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 7.19820814E+00 enl0= 4.29496081E-01 enl1= -1.69333987E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.57555645E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 3.29837567E+01 fr.nonlo= 6.80566547E+00 Ewald= 2.97876712E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -5.10455309E+00 frxc 2 = 2.13159845E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2084857425E+02 Ha. Also 2DEtotal= 0.567318556964E+03 eV
|
|
(2DErelax= -4.5755564495E+01 Ha. 2DEnonrelax= 6.6604138749E+01 Ha)
|
|
( non-var. 2DEtotal : 2.0848573948E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 1
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 48 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 1 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 3 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 6 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 8 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 13 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 14 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 15 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 16 88
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 17 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 19 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 21 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 22 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 24 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 29 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 30 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 31 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 33 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 35 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 37 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 38 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 39 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 40 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 45 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 46 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 47 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 48 94
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 48 by node 0
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 424.74566826012 3.831E+02 1.319E-01 8.589E+04
|
|
ETOT 2 767.07858173608 3.423E+02 2.555E-01 1.512E+05
|
|
ETOT 3 16.395862409162 -7.507E+02 7.567E-02 6.486E+02
|
|
ETOT 4 11.786543095668 -4.609E+00 4.256E-04 1.138E+01
|
|
ETOT 5 11.610538559318 -1.760E-01 1.067E-05 2.932E-01
|
|
ETOT 6 11.609103515396 -1.435E-03 2.426E-07 2.751E-04
|
|
ETOT 7 11.609101202983 -2.312E-06 7.659E-10 1.568E-05
|
|
ETOT 8 11.609101074896 -1.281E-07 3.920E-11 1.036E-07
|
|
ETOT 9 11.609101074461 -4.351E-10 2.670E-13 1.853E-09
|
|
|
|
At SCF step 9 vres2 = 1.85E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 2.6702E-13
|
|
0.0000 0.0000 0.0000 1 1.43147E-13 kpt; spin; max resid(k); each band:
|
|
5.82E-14 1.48E-14 1.43E-13 7.69E-14 7.43E-14 3.03E-14 2.83E-14 4.06E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 1.34551E-13 kpt; spin; max resid(k); each band:
|
|
1.31E-14 9.63E-15 1.92E-14 3.32E-14 1.35E-13 8.36E-14 5.97E-14 5.39E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 1.97468E-13 kpt; spin; max resid(k); each band:
|
|
2.96E-14 4.80E-15 9.53E-14 3.31E-14 1.97E-13 5.74E-14 5.34E-14 8.35E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 1.34570E-13 kpt; spin; max resid(k); each band:
|
|
1.31E-14 2.98E-14 1.92E-14 3.32E-14 1.35E-13 8.38E-14 5.97E-14 1.76E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 6.54232E-14 kpt; spin; max resid(k); each band:
|
|
6.31E-15 6.54E-14 1.56E-14 4.65E-14 4.46E-14 5.09E-15 5.60E-14 2.23E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 1.02762E-13 kpt; spin; max resid(k); each band:
|
|
2.78E-14 1.53E-14 1.76E-14 1.03E-13 4.12E-14 2.05E-14 2.34E-14 4.74E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 6.21469E-14 kpt; spin; max resid(k); each band:
|
|
3.51E-14 1.47E-14 1.73E-14 1.49E-14 6.21E-14 9.53E-15 5.47E-14 5.18E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 7.72650E-14 kpt; spin; max resid(k); each band:
|
|
7.73E-14 1.42E-14 1.60E-14 4.35E-14 6.17E-14 3.67E-15 5.06E-14 4.63E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 1.13219E-13 kpt; spin; max resid(k); each band:
|
|
1.68E-14 9.06E-15 2.74E-14 8.60E-14 4.25E-14 2.58E-14 5.00E-14 1.13E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 1.20570E-13 kpt; spin; max resid(k); each band:
|
|
5.64E-15 2.08E-14 3.65E-14 2.43E-14 5.07E-14 1.21E-13 2.67E-14 6.53E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 1.59010E-13 kpt; spin; max resid(k); each band:
|
|
3.05E-14 8.44E-15 3.98E-14 2.20E-14 3.41E-14 1.59E-13 8.97E-14 1.14E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 1.09333E-13 kpt; spin; max resid(k); each band:
|
|
5.64E-15 2.08E-14 3.65E-14 2.43E-14 5.07E-14 1.09E-13 2.70E-14 6.53E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 7.54381E-14 kpt; spin; max resid(k); each band:
|
|
6.31E-15 7.54E-14 1.56E-14 4.64E-14 4.46E-14 5.13E-15 5.60E-14 2.49E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 7.72706E-14 kpt; spin; max resid(k); each band:
|
|
7.73E-14 1.40E-14 1.60E-14 4.35E-14 6.17E-14 4.02E-15 5.06E-14 6.57E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 1.45063E-13 kpt; spin; max resid(k); each band:
|
|
3.51E-14 1.47E-14 1.73E-14 1.45E-13 6.21E-14 9.44E-15 5.47E-14 5.18E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 1.05286E-13 kpt; spin; max resid(k); each band:
|
|
2.78E-14 1.53E-14 1.76E-14 1.05E-13 4.13E-14 2.00E-14 7.23E-14 4.74E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 1.48677E-13 kpt; spin; max resid(k); each band:
|
|
5.56E-14 7.65E-15 1.75E-14 1.28E-13 4.80E-14 4.81E-14 1.49E-13 1.00E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 6.10967E-14 kpt; spin; max resid(k); each band:
|
|
1.40E-14 8.29E-15 2.58E-14 3.19E-14 3.58E-14 5.11E-14 2.24E-14 6.11E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 7.97768E-14 kpt; spin; max resid(k); each band:
|
|
4.31E-14 8.09E-15 6.27E-14 3.89E-14 1.28E-14 7.98E-14 2.35E-14 6.09E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 6.10673E-14 kpt; spin; max resid(k); each band:
|
|
1.40E-14 8.30E-15 2.58E-14 3.18E-14 3.58E-14 5.11E-14 2.24E-14 6.11E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 7.09433E-14 kpt; spin; max resid(k); each band:
|
|
8.09E-15 7.64E-15 2.72E-14 5.25E-14 5.47E-14 5.38E-14 7.09E-14 6.60E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 2.35524E-13 kpt; spin; max resid(k); each band:
|
|
1.20E-14 1.09E-14 4.58E-14 3.63E-14 1.80E-13 3.95E-14 5.86E-14 2.36E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 7.28136E-14 kpt; spin; max resid(k); each band:
|
|
2.89E-14 1.05E-14 3.21E-14 2.87E-14 6.41E-14 3.90E-14 7.28E-14 4.10E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 8.62646E-14 kpt; spin; max resid(k); each band:
|
|
7.03E-15 1.32E-14 2.40E-14 5.38E-14 5.82E-14 3.85E-14 7.09E-14 8.63E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 6.47648E-14 kpt; spin; max resid(k); each band:
|
|
7.78E-15 7.53E-15 1.43E-14 1.65E-14 3.05E-14 4.32E-14 5.19E-14 6.48E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 1.34941E-13 kpt; spin; max resid(k); each band:
|
|
6.21E-15 1.29E-14 3.91E-14 3.38E-14 3.15E-14 3.42E-14 6.00E-14 1.35E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 7.02657E-14 kpt; spin; max resid(k); each band:
|
|
7.27E-15 9.76E-15 1.64E-14 2.21E-14 3.27E-14 3.27E-14 5.33E-14 7.03E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 1.34954E-13 kpt; spin; max resid(k); each band:
|
|
6.20E-15 1.29E-14 3.91E-14 3.38E-14 3.15E-14 3.42E-14 6.00E-14 1.35E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 7.09432E-14 kpt; spin; max resid(k); each band:
|
|
8.09E-15 7.65E-15 2.72E-14 5.25E-14 5.47E-14 5.38E-14 7.09E-14 6.60E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 8.62855E-14 kpt; spin; max resid(k); each band:
|
|
7.03E-15 1.32E-14 2.40E-14 5.38E-14 5.82E-14 3.85E-14 7.09E-14 8.63E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 7.28054E-14 kpt; spin; max resid(k); each band:
|
|
2.89E-14 1.05E-14 3.21E-14 2.87E-14 6.41E-14 3.90E-14 7.28E-14 4.11E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 2.35435E-13 kpt; spin; max resid(k); each band:
|
|
1.20E-14 1.09E-14 4.57E-14 3.63E-14 1.80E-13 3.95E-14 5.86E-14 2.35E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 6.77799E-14 kpt; spin; max resid(k); each band:
|
|
2.10E-15 3.29E-14 6.42E-14 4.33E-14 3.06E-14 3.36E-14 6.78E-14 2.62E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 2.67017E-13 kpt; spin; max resid(k); each band:
|
|
4.32E-15 8.37E-14 2.37E-14 4.42E-14 3.29E-14 3.54E-14 6.52E-14 2.67E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 2.23220E-13 kpt; spin; max resid(k); each band:
|
|
1.18E-14 1.46E-14 2.20E-14 2.24E-14 3.03E-14 4.84E-14 8.85E-14 2.23E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 2.66858E-13 kpt; spin; max resid(k); each band:
|
|
8.38E-14 4.32E-15 4.42E-14 2.37E-14 3.54E-14 3.29E-14 2.67E-13 6.52E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 1.01504E-13 kpt; spin; max resid(k); each band:
|
|
9.57E-15 6.78E-15 5.44E-14 3.45E-14 7.05E-14 5.69E-14 1.02E-13 1.98E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 1.00246E-13 kpt; spin; max resid(k); each band:
|
|
8.56E-15 5.93E-15 5.39E-14 6.64E-14 4.32E-14 5.35E-14 1.18E-14 1.00E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 1.74745E-13 kpt; spin; max resid(k); each band:
|
|
7.99E-15 4.71E-15 1.35E-14 7.65E-14 3.75E-14 3.07E-14 1.75E-13 1.48E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 1.76948E-13 kpt; spin; max resid(k); each band:
|
|
9.06E-15 8.42E-15 7.44E-14 5.41E-14 4.73E-14 5.12E-14 1.09E-13 1.77E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 9.12787E-14 kpt; spin; max resid(k); each band:
|
|
7.10E-14 1.83E-14 2.25E-14 9.91E-15 9.13E-14 7.42E-14 5.01E-14 2.70E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 4.59515E-14 kpt; spin; max resid(k); each band:
|
|
7.88E-15 9.24E-15 4.60E-14 2.81E-14 3.84E-14 1.37E-14 4.05E-14 2.36E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 1.49119E-13 kpt; spin; max resid(k); each band:
|
|
1.01E-13 7.87E-15 1.49E-13 1.18E-14 1.08E-14 5.71E-15 3.05E-14 3.70E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 4.59549E-14 kpt; spin; max resid(k); each band:
|
|
9.23E-15 7.88E-15 2.81E-14 4.60E-14 1.37E-14 3.84E-14 2.36E-14 4.05E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 1.01559E-13 kpt; spin; max resid(k); each band:
|
|
6.78E-15 9.58E-15 3.45E-14 5.44E-14 5.69E-14 7.04E-14 1.98E-14 1.02E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 1.76919E-13 kpt; spin; max resid(k); each band:
|
|
8.42E-15 9.06E-15 5.41E-14 7.45E-14 5.12E-14 4.73E-14 1.77E-13 1.09E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 1.74740E-13 kpt; spin; max resid(k); each band:
|
|
4.71E-15 7.99E-15 7.65E-14 1.35E-14 3.07E-14 3.75E-14 1.48E-13 1.75E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 1.00298E-13 kpt; spin; max resid(k); each band:
|
|
5.94E-15 8.56E-15 6.64E-14 5.39E-14 5.35E-14 4.32E-14 1.00E-13 1.18E-14
|
|
-1.00E-01-1.00E-01
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.32315289E+01 eigvalue= 1.28196636E+00 local= -8.25452178E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -5.31660243E+01 Hartree= 1.51806498E+01 xc= -2.42545600E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.47963942E+00 enl0= 8.77656595E-02 enl1= -6.85526966E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.00106520E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 2.77402616E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -2.08392695E+00 frxc 2 = 9.07254158E-01
|
|
Resulting in :
|
|
2DEtotal= 0.1160910107E+02 Ha. Also 2DEtotal= 0.315899705607E+03 eV
|
|
(2DErelax= -3.0010652039E+01 Ha. 2DEnonrelax= 4.1619753113E+01 Ha)
|
|
( non-var. 2DEtotal : 1.1609106130E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 2
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 48 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 1 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 3 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 6 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 8 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 13 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 14 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 15 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 16 88
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 17 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 19 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 21 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 22 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 24 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 29 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 30 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 31 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 33 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 35 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 37 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 38 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 39 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 40 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 45 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 46 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 47 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 48 94
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 48 by node 0
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 6.0905427605884 -1.332E+01 6.444E-02 8.461E+01
|
|
ETOT 2 5.1922167545678 -8.983E-01 6.538E-04 9.379E+00
|
|
ETOT 3 5.0863728971032 -1.058E-01 3.665E-05 1.797E-02
|
|
ETOT 4 5.0862213317142 -1.516E-04 1.491E-07 2.657E-05
|
|
ETOT 5 5.0862211175642 -2.141E-07 4.256E-10 8.427E-07
|
|
ETOT 6 5.0862211218271 4.263E-09 1.311E-12 1.658E-06
|
|
ETOT 7 5.0862211132737 -8.553E-09 7.051E-13 1.374E-09
|
|
|
|
At SCF step 7 vres2 = 1.37E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 7.0509E-13
|
|
0.0000 0.0000 0.0000 1 2.68514E-13 kpt; spin; max resid(k); each band:
|
|
4.44E-15 2.34E-15 1.27E-14 2.69E-13 8.79E-14 3.95E-14 1.66E-13 1.87E-13
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 1.68386E-13 kpt; spin; max resid(k); each band:
|
|
1.19E-15 9.36E-15 3.33E-15 1.68E-13 1.48E-13 9.27E-14 1.08E-13 4.91E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 7.05089E-13 kpt; spin; max resid(k); each band:
|
|
3.21E-15 2.91E-14 4.24E-14 4.35E-14 1.19E-13 1.00E-13 3.07E-15 7.05E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 1.68747E-13 kpt; spin; max resid(k); each band:
|
|
1.18E-15 9.39E-15 3.62E-15 1.69E-13 1.62E-13 8.28E-14 1.08E-13 4.90E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 1.26588E-13 kpt; spin; max resid(k); each band:
|
|
1.05E-14 6.98E-15 2.48E-15 3.20E-14 4.19E-14 1.27E-13 4.69E-14 5.47E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 1.52848E-13 kpt; spin; max resid(k); each band:
|
|
1.96E-15 6.39E-15 4.61E-14 2.33E-14 1.53E-13 1.27E-13 1.27E-13 7.23E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 1.88546E-13 kpt; spin; max resid(k); each band:
|
|
1.89E-15 7.98E-15 3.33E-14 2.67E-14 1.89E-13 1.41E-13 1.61E-13 7.33E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 1.37486E-13 kpt; spin; max resid(k); each band:
|
|
7.64E-15 5.74E-15 1.19E-14 3.16E-14 4.77E-14 1.37E-13 3.22E-14 5.28E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 9.75808E-14 kpt; spin; max resid(k); each band:
|
|
1.28E-14 1.36E-14 3.86E-15 2.77E-15 6.39E-14 5.50E-14 2.49E-14 9.76E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 2.46494E-13 kpt; spin; max resid(k); each band:
|
|
1.64E-14 6.17E-14 1.88E-14 8.85E-15 2.87E-14 2.46E-13 8.59E-14 2.59E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 2.34364E-13 kpt; spin; max resid(k); each band:
|
|
1.83E-14 1.09E-14 2.51E-15 3.14E-15 7.61E-14 4.25E-14 2.34E-13 5.88E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 9.11858E-14 kpt; spin; max resid(k); each band:
|
|
1.15E-14 6.90E-14 2.35E-14 1.01E-14 2.67E-14 4.04E-14 9.12E-14 2.56E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 1.26633E-13 kpt; spin; max resid(k); each band:
|
|
1.27E-14 6.12E-15 3.30E-15 3.08E-14 1.27E-13 5.94E-14 4.63E-14 5.42E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 1.44847E-13 kpt; spin; max resid(k); each band:
|
|
1.02E-14 6.53E-15 1.71E-14 3.08E-14 1.45E-13 1.14E-13 3.15E-14 5.35E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 1.90606E-13 kpt; spin; max resid(k); each band:
|
|
1.49E-15 8.33E-15 3.32E-14 2.60E-14 1.91E-13 1.42E-13 1.62E-13 6.25E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 1.64955E-13 kpt; spin; max resid(k); each band:
|
|
1.54E-15 6.77E-15 4.76E-14 2.32E-14 1.48E-13 1.35E-13 1.65E-13 6.37E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 7.25590E-14 kpt; spin; max resid(k); each band:
|
|
3.53E-15 8.97E-16 2.40E-15 6.47E-14 1.67E-14 3.69E-14 6.31E-14 7.26E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 1.72792E-13 kpt; spin; max resid(k); each band:
|
|
1.06E-15 1.32E-15 3.48E-14 1.30E-13 1.23E-13 3.52E-14 1.73E-13 1.02E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 9.95686E-14 kpt; spin; max resid(k); each band:
|
|
3.10E-15 5.45E-15 3.71E-14 3.11E-14 8.29E-14 9.96E-14 8.06E-14 5.36E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 1.72796E-13 kpt; spin; max resid(k); each band:
|
|
1.48E-15 1.00E-14 3.34E-14 1.42E-13 1.26E-13 3.50E-14 1.73E-13 1.02E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 7.57781E-14 kpt; spin; max resid(k); each band:
|
|
1.09E-14 1.32E-14 3.11E-14 4.96E-14 4.40E-14 7.58E-14 5.63E-14 3.43E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 4.55231E-13 kpt; spin; max resid(k); each band:
|
|
1.89E-14 3.43E-14 1.08E-13 9.38E-14 7.69E-14 1.75E-14 7.40E-14 4.55E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 4.03555E-13 kpt; spin; max resid(k); each band:
|
|
2.65E-15 6.44E-15 8.89E-14 1.18E-13 6.55E-14 2.03E-14 3.05E-13 4.04E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 7.54844E-14 kpt; spin; max resid(k); each band:
|
|
1.06E-14 1.30E-14 2.89E-14 5.10E-14 5.07E-14 7.55E-14 4.31E-14 2.88E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 1.49208E-13 kpt; spin; max resid(k); each band:
|
|
1.27E-14 4.84E-15 2.26E-14 2.61E-14 1.49E-13 3.07E-14 2.65E-14 3.68E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 1.89123E-13 kpt; spin; max resid(k); each band:
|
|
1.76E-14 1.57E-14 5.63E-14 1.15E-13 8.17E-14 1.44E-13 1.89E-13 6.35E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 2.12916E-13 kpt; spin; max resid(k); each band:
|
|
1.30E-14 1.34E-14 3.32E-14 2.38E-14 1.40E-13 3.64E-14 2.13E-13 2.76E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 1.79080E-13 kpt; spin; max resid(k); each band:
|
|
1.27E-14 1.34E-14 5.60E-14 1.21E-13 8.23E-14 1.46E-13 1.79E-13 6.41E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 7.59705E-14 kpt; spin; max resid(k); each band:
|
|
1.36E-14 1.65E-14 3.22E-14 4.90E-14 4.27E-14 7.60E-14 5.67E-14 3.45E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 7.50787E-14 kpt; spin; max resid(k); each band:
|
|
1.36E-14 1.66E-14 2.97E-14 5.09E-14 4.96E-14 7.51E-14 4.23E-14 2.93E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 3.98600E-13 kpt; spin; max resid(k); each band:
|
|
3.22E-15 7.66E-15 8.55E-14 1.23E-13 6.23E-14 2.03E-14 3.08E-13 3.99E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 4.46850E-13 kpt; spin; max resid(k); each band:
|
|
3.71E-15 4.13E-14 1.04E-13 9.93E-14 7.32E-14 1.71E-14 7.50E-14 4.47E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 4.18871E-14 kpt; spin; max resid(k); each band:
|
|
4.27E-15 6.46E-16 1.58E-14 1.66E-14 2.79E-14 3.35E-14 2.02E-14 4.19E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 1.25698E-13 kpt; spin; max resid(k); each band:
|
|
7.87E-15 1.73E-15 7.41E-14 8.60E-14 3.17E-14 3.92E-14 1.19E-13 1.26E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 1.05303E-13 kpt; spin; max resid(k); each band:
|
|
1.35E-14 1.52E-14 3.07E-14 3.80E-14 3.64E-14 3.72E-14 8.91E-14 1.05E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 1.25209E-13 kpt; spin; max resid(k); each band:
|
|
1.26E-14 6.61E-15 8.21E-14 7.50E-14 3.53E-14 3.59E-14 1.25E-13 1.18E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 1.60874E-13 kpt; spin; max resid(k); each band:
|
|
1.44E-14 1.21E-14 1.61E-13 1.55E-13 4.23E-14 5.56E-14 4.60E-14 7.48E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 1.17022E-13 kpt; spin; max resid(k); each band:
|
|
1.83E-14 1.97E-14 6.27E-14 8.56E-14 1.13E-13 1.07E-13 1.17E-13 1.16E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 1.28627E-13 kpt; spin; max resid(k); each band:
|
|
3.00E-15 2.20E-14 7.27E-14 4.34E-14 1.01E-13 1.19E-13 9.08E-14 1.29E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 1.44385E-13 kpt; spin; max resid(k); each band:
|
|
1.26E-14 1.31E-14 1.44E-13 1.44E-13 4.52E-14 6.18E-14 6.87E-14 6.01E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 4.29267E-14 kpt; spin; max resid(k); each band:
|
|
1.36E-14 1.61E-14 3.87E-14 3.05E-14 3.46E-14 3.60E-14 3.72E-14 4.29E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 1.38327E-13 kpt; spin; max resid(k); each band:
|
|
2.29E-15 8.86E-15 1.31E-13 1.06E-13 7.59E-14 7.21E-14 1.38E-13 1.18E-13
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 4.68125E-14 kpt; spin; max resid(k); each band:
|
|
2.37E-14 1.14E-14 4.18E-14 4.68E-14 3.96E-14 4.23E-14 2.06E-14 2.39E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 1.35778E-13 kpt; spin; max resid(k); each band:
|
|
8.30E-15 1.23E-14 1.06E-13 1.14E-13 7.16E-14 8.87E-14 1.18E-13 1.36E-13
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 1.60016E-13 kpt; spin; max resid(k); each band:
|
|
1.11E-14 1.94E-14 1.60E-13 1.58E-13 4.77E-14 5.11E-14 7.13E-14 6.00E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 1.54499E-13 kpt; spin; max resid(k); each band:
|
|
1.92E-14 1.17E-14 1.54E-13 1.46E-13 5.34E-14 5.21E-14 6.04E-14 6.39E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 1.19475E-13 kpt; spin; max resid(k); each band:
|
|
4.14E-15 2.13E-14 5.27E-14 6.51E-14 1.06E-13 1.06E-13 9.69E-14 1.19E-13
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 1.32525E-13 kpt; spin; max resid(k); each band:
|
|
4.34E-15 1.58E-14 8.76E-14 6.74E-14 1.15E-13 1.08E-13 1.33E-13 1.04E-13
|
|
-1.00E-01-1.00E-01
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.11885163E+01 eigvalue= 1.11616313E+00 local= -4.64292159E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.28276333E+01 Hartree= 1.63001519E+00 xc= -8.88824600E-01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 1.70620766E+00 enl0= 3.90842258E-02 enl1= -5.82610823E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.43268717E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 5.46030299E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -2.01062855E+00 frxc 2 = 9.07254158E-01
|
|
Resulting in :
|
|
2DEtotal= 0.5086221113E+01 Ha. Also 2DEtotal= 0.138403115110E+03 eV
|
|
(2DErelax= -1.4326871743E+01 Ha. 2DEnonrelax= 1.9413092856E+01 Ha)
|
|
( non-var. 2DEtotal : 5.0862220996E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 3
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 40 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 11 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 13 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 15 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 16 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 17 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 20 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 21 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 23 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 25 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 26 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 27 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 28 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 29 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 30 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 31 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 33 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 34 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 35 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 36 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 37 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 38 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 39 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 40 91
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 1 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 3 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 6 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 8 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 11 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 13 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 15 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 16 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 18 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 20 91
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 21 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 23 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 25 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 26 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 27 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 28 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 29 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 30 90
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 31 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 33 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 34 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 35 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 36 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 37 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 38 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 39 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 40 91
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 40 by node 0
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 32.388667426565 -3.422E+01 8.772E-02 1.491E+03
|
|
ETOT 2 21.196609171769 -1.119E+01 1.268E-02 4.574E+01
|
|
ETOT 3 20.849146363341 -3.475E-01 4.326E-04 6.711E-02
|
|
ETOT 4 20.848581897177 -5.645E-04 4.905E-07 7.070E-04
|
|
ETOT 5 20.848576210987 -5.686E-06 3.500E-09 4.742E-06
|
|
ETOT 6 20.848576179168 -3.182E-08 2.220E-11 1.245E-08
|
|
ETOT 7 20.848576179080 -8.863E-11 8.527E-14 1.200E-09
|
|
|
|
At SCF step 7 vres2 = 1.20E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 8.5266E-14
|
|
0.0000 0.0000 0.0000 1 3.53333E-14 kpt; spin; max resid(k); each band:
|
|
3.53E-14 8.45E-15 1.78E-16 6.98E-15 2.67E-14 2.24E-14 1.33E-14 5.73E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 8.52606E-14 kpt; spin; max resid(k); each band:
|
|
2.52E-15 7.30E-15 4.75E-15 3.23E-14 1.39E-14 8.53E-14 1.23E-15 2.35E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 4.79862E-14 kpt; spin; max resid(k); each band:
|
|
2.20E-14 2.56E-14 4.80E-14 1.13E-14 1.55E-14 1.70E-15 1.07E-14 3.47E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 8.52662E-14 kpt; spin; max resid(k); each band:
|
|
2.64E-15 7.30E-15 4.76E-15 4.17E-14 1.36E-14 8.53E-14 1.24E-15 2.16E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 5.57377E-14 kpt; spin; max resid(k); each band:
|
|
2.92E-14 1.29E-14 3.79E-15 1.28E-14 8.33E-15 3.42E-14 5.33E-15 5.57E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 4.40143E-14 kpt; spin; max resid(k); each band:
|
|
5.59E-15 1.60E-14 3.65E-14 4.40E-14 1.98E-14 4.14E-14 9.55E-15 1.57E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 4.40019E-14 kpt; spin; max resid(k); each band:
|
|
5.14E-15 1.61E-14 3.22E-14 4.40E-14 1.38E-14 4.14E-14 9.56E-15 1.45E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 5.57415E-14 kpt; spin; max resid(k); each band:
|
|
2.95E-14 1.29E-14 3.84E-15 1.27E-14 8.60E-15 3.42E-14 3.65E-15 5.57E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 4.34402E-14 kpt; spin; max resid(k); each band:
|
|
1.52E-14 2.95E-15 2.21E-14 4.33E-14 4.25E-15 7.14E-15 4.74E-15 4.34E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 3.95007E-14 kpt; spin; max resid(k); each band:
|
|
3.00E-14 3.95E-14 7.67E-15 6.83E-15 9.08E-15 9.64E-15 1.95E-14 6.20E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 6.25133E-14 kpt; spin; max resid(k); each band:
|
|
3.34E-14 8.06E-15 5.58E-15 6.25E-14 2.14E-14 2.46E-14 9.05E-15 2.10E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 5.25155E-14 kpt; spin; max resid(k); each band:
|
|
4.00E-14 5.84E-15 1.18E-14 9.79E-15 1.13E-14 1.89E-14 5.25E-14 2.93E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 5.98648E-14 kpt; spin; max resid(k); each band:
|
|
4.77E-14 1.46E-14 3.29E-14 5.30E-14 3.32E-14 2.69E-14 5.99E-14 4.04E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 4.47664E-14 kpt; spin; max resid(k); each band:
|
|
4.07E-14 5.89E-15 1.21E-14 9.62E-15 1.06E-14 2.27E-14 4.48E-14 3.03E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 3.38167E-14 kpt; spin; max resid(k); each band:
|
|
4.73E-15 1.00E-14 6.81E-15 9.88E-15 1.65E-14 3.38E-14 7.53E-15 2.16E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 7.13732E-14 kpt; spin; max resid(k); each band:
|
|
1.07E-14 9.21E-15 6.30E-15 2.02E-14 9.27E-15 7.14E-14 3.52E-14 3.90E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 7.09979E-14 kpt; spin; max resid(k); each band:
|
|
1.11E-14 9.25E-15 6.53E-15 2.06E-14 9.37E-15 7.10E-14 4.07E-14 2.64E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 3.55978E-14 kpt; spin; max resid(k); each band:
|
|
4.73E-15 1.01E-14 6.77E-15 9.65E-15 1.77E-14 3.56E-14 1.05E-14 2.13E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 3.57871E-14 kpt; spin; max resid(k); each band:
|
|
3.36E-14 2.83E-14 3.58E-14 5.15E-15 5.19E-15 2.13E-14 6.99E-15 3.01E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 3.68831E-14 kpt; spin; max resid(k); each band:
|
|
3.55E-14 9.39E-15 1.67E-14 1.36E-14 1.60E-14 3.69E-14 1.09E-14 3.57E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 4.14672E-14 kpt; spin; max resid(k); each band:
|
|
4.15E-14 1.39E-14 1.63E-14 2.51E-15 4.12E-15 5.49E-15 5.95E-15 7.53E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 6.16191E-14 kpt; spin; max resid(k); each band:
|
|
6.16E-14 4.97E-15 5.49E-14 1.67E-14 3.18E-14 1.26E-14 1.89E-14 2.29E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 3.81600E-14 kpt; spin; max resid(k); each band:
|
|
2.05E-14 1.02E-14 3.82E-14 2.03E-14 1.49E-14 1.37E-14 2.31E-14 1.62E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 6.16113E-14 kpt; spin; max resid(k); each band:
|
|
4.96E-15 6.16E-14 1.67E-14 5.49E-14 1.26E-14 3.18E-14 4.24E-14 1.67E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 4.98318E-14 kpt; spin; max resid(k); each band:
|
|
5.83E-15 4.98E-14 1.88E-14 2.06E-14 1.73E-14 9.63E-15 8.59E-15 4.29E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 7.60681E-14 kpt; spin; max resid(k); each band:
|
|
1.09E-14 9.94E-15 8.60E-15 9.96E-15 7.61E-14 1.96E-14 3.90E-14 4.13E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 7.61198E-14 kpt; spin; max resid(k); each band:
|
|
1.09E-14 9.94E-15 8.60E-15 9.97E-15 7.61E-14 1.96E-14 3.90E-14 4.13E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 4.98292E-14 kpt; spin; max resid(k); each band:
|
|
4.98E-14 5.83E-15 2.06E-14 1.88E-14 9.64E-15 1.73E-14 4.29E-14 8.59E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 4.22130E-14 kpt; spin; max resid(k); each band:
|
|
6.42E-15 3.40E-14 4.22E-14 9.59E-15 1.16E-14 3.27E-14 2.27E-15 1.13E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 6.44321E-14 kpt; spin; max resid(k); each band:
|
|
6.89E-15 1.65E-14 9.62E-15 6.44E-14 6.15E-15 2.09E-14 2.39E-15 5.62E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 6.47666E-14 kpt; spin; max resid(k); each band:
|
|
3.33E-14 8.06E-15 5.57E-15 6.48E-14 2.13E-14 2.46E-14 8.96E-15 2.09E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 5.30570E-14 kpt; spin; max resid(k); each band:
|
|
4.07E-14 5.90E-15 1.21E-14 9.64E-15 1.08E-14 2.26E-14 5.31E-14 3.00E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 -0.2500 1 1.29556E-13 kpt; spin; max resid(k); each band:
|
|
4.77E-14 1.47E-14 3.28E-14 5.31E-14 3.24E-14 2.73E-14 1.30E-13 4.40E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 -0.2500 1 4.31204E-14 kpt; spin; max resid(k); each band:
|
|
3.99E-14 5.85E-15 1.18E-14 9.82E-15 1.14E-14 1.88E-14 4.31E-14 2.87E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 -0.2500 1 3.59206E-14 kpt; spin; max resid(k); each band:
|
|
4.72E-15 1.01E-14 6.76E-15 9.70E-15 1.78E-14 3.59E-14 1.05E-14 2.13E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 -0.2500 1 7.07993E-14 kpt; spin; max resid(k); each band:
|
|
1.10E-14 9.28E-15 6.53E-15 2.08E-14 9.35E-15 7.08E-14 4.05E-14 2.49E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 -0.2500 1 7.12338E-14 kpt; spin; max resid(k); each band:
|
|
1.06E-14 9.23E-15 6.32E-15 2.04E-14 9.26E-15 7.12E-14 3.51E-14 2.66E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 -0.2500 1 3.41677E-14 kpt; spin; max resid(k); each band:
|
|
4.73E-15 1.00E-14 6.81E-15 9.94E-15 1.66E-14 3.42E-14 7.50E-15 2.16E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 -0.2500 1 3.56468E-14 kpt; spin; max resid(k); each band:
|
|
3.36E-14 2.82E-14 3.56E-14 5.16E-15 5.21E-15 2.08E-14 6.92E-15 3.00E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 -0.2500 1 3.66907E-14 kpt; spin; max resid(k); each band:
|
|
3.56E-14 9.37E-15 1.67E-14 1.35E-14 1.60E-14 3.67E-14 1.09E-14 3.50E-14
|
|
-1.00E-01-1.00E-01
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.12511498E+01 eigvalue= 3.03088005E+00 local= -1.69431649E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -7.45777310E+01 Hartree= 8.78232933E+00 xc= -3.24218187E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 7.19820828E+00 enl0= 4.29496104E-01 enl1= -1.69333987E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.57555646E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 3.29837567E+01 fr.nonlo= 6.80566547E+00 Ewald= 2.97876712E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -5.10455310E+00 frxc 2 = 2.13160045E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2084857618E+02 Ha. Also 2DEtotal= 0.567318609343E+03 eV
|
|
(2DErelax= -4.5755564564E+01 Ha. 2DEnonrelax= 6.6604140743E+01 Ha)
|
|
( non-var. 2DEtotal : 2.0848575857E+01 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- 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 11.6095643620 0.0000000000
|
|
1 1 2 1 -2.5432009120 -0.0000182559
|
|
1 1 3 1 0.0000061595 -0.0000005880
|
|
1 1 1 2 0.3515160313 -0.0000308329
|
|
1 1 2 2 1.1980836133 0.0000283416
|
|
1 1 3 2 -0.0000069938 -0.0000006472
|
|
|
|
2 1 1 1 -2.5432148347 0.0000004552
|
|
2 1 2 1 5.0865671558 0.0000000000
|
|
2 1 3 1 -0.0000000000 -0.0000000000
|
|
2 1 1 2 1.1980796484 0.0000199735
|
|
2 1 2 2 -2.3961717594 -0.0000144268
|
|
2 1 3 2 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 0.0000000000 0.0000000000
|
|
3 1 2 1 -0.0000000000 0.0000000000
|
|
3 1 3 1 20.8499742042 0.0000000000
|
|
3 1 1 2 -0.0000000000 -0.0000000000
|
|
3 1 2 2 -0.0000000000 0.0000000000
|
|
3 1 3 2 -8.7450845622 -0.0000024944
|
|
|
|
1 2 1 1 0.3515160313 0.0000308947
|
|
1 2 2 1 1.1980835591 -0.0000283805
|
|
1 2 3 1 0.0000059250 -0.0000005089
|
|
1 2 1 2 11.6095645389 0.0000000000
|
|
1 2 2 2 -2.5432011885 0.0000181102
|
|
1 2 3 2 -0.0000073849 -0.0000006903
|
|
|
|
2 2 1 1 1.1980796605 -0.0000199733
|
|
2 2 2 1 -2.3961717621 0.0000144272
|
|
2 2 3 1 -0.0000000000 0.0000000000
|
|
2 2 1 2 -2.5432149521 -0.0000004561
|
|
2 2 2 2 5.0865673700 0.0000000000
|
|
2 2 3 2 0.0000000000 -0.0000000000
|
|
|
|
3 2 1 1 -0.0000000000 0.0000000000
|
|
3 2 2 1 -0.0000000000 -0.0000000000
|
|
3 2 3 1 -8.7450845722 0.0000024926
|
|
3 2 1 2 0.0000000000 0.0000000000
|
|
3 2 2 2 -0.0000000000 0.0000000000
|
|
3 2 3 2 20.8499761141 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 0.3733693263 0.0000000000
|
|
1 1 2 1 0.1211212335 -0.0000006779
|
|
1 1 3 1 0.0000001248 -0.0000000119
|
|
1 1 1 2 0.0113049293 -0.0000009916
|
|
1 1 2 2 0.0510186253 0.0000004800
|
|
1 1 3 2 -0.0000001417 -0.0000000131
|
|
|
|
2 1 1 1 0.1211207165 0.0000000169
|
|
2 1 2 1 0.2335173637 -0.0000003817
|
|
2 1 3 1 0.0000000720 -0.0000000069
|
|
2 1 1 2 0.0510184781 0.0000001692
|
|
2 1 2 2 -0.0476065843 0.0000000867
|
|
2 1 3 2 -0.0000000818 -0.0000000076
|
|
|
|
3 1 1 1 0.0000000000 0.0000000000
|
|
3 1 2 1 -0.0000000000 0.0000000000
|
|
3 1 3 1 0.2659474924 0.0000000000
|
|
3 1 1 2 -0.0000000000 -0.0000000000
|
|
3 1 2 2 -0.0000000000 0.0000000000
|
|
3 1 3 2 -0.1115461001 -0.0000000318
|
|
|
|
1 2 1 1 0.0113049293 0.0000009936
|
|
1 2 2 1 0.0510186233 -0.0000004803
|
|
1 2 3 1 0.0000001200 -0.0000000103
|
|
1 2 1 2 0.3733693320 0.0000000000
|
|
1 2 2 2 0.1211212266 0.0000006725
|
|
1 2 3 2 -0.0000001496 -0.0000000140
|
|
|
|
2 2 1 1 0.0510184786 -0.0000001681
|
|
2 2 2 1 -0.0476065853 -0.0000000869
|
|
2 2 3 1 0.0000000693 -0.0000000060
|
|
2 2 1 2 0.1211207154 -0.0000000169
|
|
2 2 2 2 0.2335173663 0.0000003785
|
|
2 2 3 2 -0.0000000864 -0.0000000081
|
|
|
|
3 2 1 1 -0.0000000000 0.0000000000
|
|
3 2 2 1 -0.0000000000 0.0000000000
|
|
3 2 3 1 -0.1115461002 0.0000000318
|
|
3 2 1 2 0.0000000000 0.0000000000
|
|
3 2 2 2 -0.0000000000 0.0000000000
|
|
3 2 3 2 0.2659475167 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
9.956628E-04 1.330052E-03 1.660483E-03 2.079686E-03 2.147570E-03
|
|
2.355010E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 2.185227E+02 2.919126E+02 3.644340E+02 4.564382E+02 4.713371E+02
|
|
- 5.168649E+02
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- nproc = 1
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
|
|
R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
|
|
R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
|
|
Unit cell volume ucvol= 2.3843101E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.5000 ngfft= 10 10 16
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 1.88166
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
|
|
- Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994
|
|
- 22.00000 4.00000 940714 znucl, zion, pspdat
|
|
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 66.67453488
|
|
--- l ekb(1:nproj) -->
|
|
1 0.915537
|
|
2 -8.015692
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 3 ipert= 1
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 1 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 2 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 3 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 4 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 5 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 6 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 7 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 8 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 9 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 10 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 11 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 12 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 13 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 14 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 15 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 16 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 33 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 35 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 37 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 38 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 39 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 40 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 41 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 42 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 43 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 44 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 45 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 46 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 47 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 48 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1.5156602287345 -1.382E+01 7.307E-02 1.623E+01
|
|
ETOT 2 1.3860473238284 -1.296E-01 1.404E-04 5.626E-01
|
|
ETOT 3 1.3814437302702 -4.604E-03 5.595E-06 6.710E-03
|
|
ETOT 4 1.3813287048851 -1.150E-04 3.646E-08 1.086E-05
|
|
ETOT 5 1.3813287072966 2.411E-09 3.311E-11 2.049E-05
|
|
ETOT 6 1.3813286696886 -3.761E-08 1.365E-12 1.495E-06
|
|
ETOT 7 1.3813286666723 -3.016E-09 9.366E-14 1.251E-10
|
|
|
|
At SCF step 7 vres2 = 1.25E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 9.3659E-14
|
|
0.0000 0.0000 0.0000 1 9.36590E-14 kpt; spin; max resid(k); each band:
|
|
4.96E-15 9.45E-15 2.47E-14 1.43E-14 3.68E-14 2.39E-14 5.77E-14 9.37E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 3.30267E-14 kpt; spin; max resid(k); each band:
|
|
4.56E-15 6.11E-15 8.03E-15 1.16E-14 2.58E-14 9.86E-15 1.96E-14 3.30E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 1.33641E-14 kpt; spin; max resid(k); each band:
|
|
7.62E-15 6.79E-15 1.19E-14 9.65E-15 6.56E-15 1.34E-14 7.14E-15 8.46E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 4.15358E-14 kpt; spin; max resid(k); each band:
|
|
4.22E-15 1.44E-14 1.46E-14 1.47E-14 7.97E-15 4.52E-15 1.51E-14 4.15E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 2.25402E-14 kpt; spin; max resid(k); each band:
|
|
5.56E-15 1.08E-14 7.67E-15 1.77E-14 7.36E-15 5.05E-15 2.25E-14 8.56E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 3.72420E-14 kpt; spin; max resid(k); each band:
|
|
4.15E-15 1.23E-14 4.98E-15 2.29E-14 3.72E-14 8.04E-15 2.54E-15 5.14E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 2.02078E-14 kpt; spin; max resid(k); each band:
|
|
4.91E-15 1.30E-14 1.02E-14 4.36E-15 2.02E-14 7.71E-15 9.39E-15 5.05E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 4.03725E-14 kpt; spin; max resid(k); each band:
|
|
4.20E-15 1.41E-14 1.47E-14 1.44E-14 8.09E-15 4.60E-15 1.50E-14 4.04E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 2.67738E-14 kpt; spin; max resid(k); each band:
|
|
8.36E-15 1.30E-14 2.68E-14 1.21E-14 9.75E-15 1.06E-14 1.06E-14 8.79E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 3.63855E-14 kpt; spin; max resid(k); each band:
|
|
4.35E-15 1.24E-14 4.98E-15 2.30E-14 3.64E-14 8.24E-15 2.39E-15 5.34E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 1.37634E-14 kpt; spin; max resid(k); each band:
|
|
8.02E-15 6.94E-15 1.25E-14 9.31E-15 6.57E-15 1.38E-14 7.06E-15 8.55E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 1.20765E-14 kpt; spin; max resid(k); each band:
|
|
4.45E-15 1.21E-14 8.25E-15 3.65E-15 5.53E-15 7.46E-15 3.85E-15 6.42E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 2.26132E-14 kpt; spin; max resid(k); each band:
|
|
5.52E-15 1.08E-14 7.59E-15 1.76E-14 6.38E-15 5.08E-15 2.26E-14 8.60E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 3.17442E-14 kpt; spin; max resid(k); each band:
|
|
4.51E-15 6.34E-15 8.07E-15 1.13E-14 2.63E-14 9.77E-15 1.93E-14 3.17E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 3.02483E-14 kpt; spin; max resid(k); each band:
|
|
4.21E-15 1.43E-14 2.81E-15 7.25E-15 3.02E-14 8.75E-15 7.62E-15 4.53E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 1.19253E-14 kpt; spin; max resid(k); each band:
|
|
4.28E-15 1.19E-14 8.24E-15 3.62E-15 5.84E-15 7.28E-15 3.95E-15 6.33E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 6.27856E-14 kpt; spin; max resid(k); each band:
|
|
6.24E-15 4.94E-15 9.77E-15 6.28E-14 2.04E-14 3.13E-14 4.33E-14 1.88E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 2.15049E-14 kpt; spin; max resid(k); each band:
|
|
7.75E-15 7.09E-15 8.02E-15 1.71E-14 1.67E-14 9.97E-15 2.15E-14 1.53E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 1.37864E-14 kpt; spin; max resid(k); each band:
|
|
1.07E-14 7.81E-15 8.24E-15 8.93E-15 1.29E-14 3.84E-15 7.17E-15 1.38E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 1.95936E-14 kpt; spin; max resid(k); each band:
|
|
6.77E-15 5.51E-15 6.08E-15 1.46E-14 3.27E-15 1.36E-14 1.96E-14 1.94E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 2.53406E-14 kpt; spin; max resid(k); each band:
|
|
7.77E-15 7.04E-15 9.22E-15 2.53E-14 4.23E-15 1.07E-14 2.53E-14 1.96E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 2.22992E-14 kpt; spin; max resid(k); each band:
|
|
6.25E-15 6.67E-15 1.29E-14 9.44E-15 1.28E-14 4.67E-15 5.13E-15 2.23E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 2.77838E-14 kpt; spin; max resid(k); each band:
|
|
5.55E-15 8.81E-15 1.15E-14 8.55E-15 1.53E-14 1.77E-14 1.67E-14 2.78E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 1.94425E-14 kpt; spin; max resid(k); each band:
|
|
6.79E-15 5.47E-15 6.20E-15 1.42E-14 3.29E-15 1.38E-14 1.94E-14 1.88E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 2.32161E-14 kpt; spin; max resid(k); each band:
|
|
1.07E-14 8.37E-15 9.57E-15 9.73E-15 1.55E-14 2.31E-15 1.29E-14 2.32E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 2.03265E-14 kpt; spin; max resid(k); each band:
|
|
6.40E-15 6.77E-15 1.32E-14 9.60E-15 1.29E-14 4.73E-15 5.00E-15 2.03E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 1.37167E-14 kpt; spin; max resid(k); each band:
|
|
1.06E-14 8.01E-15 8.45E-15 8.96E-15 1.32E-14 3.85E-15 7.11E-15 1.37E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 2.71975E-14 kpt; spin; max resid(k); each band:
|
|
4.96E-15 7.41E-15 1.27E-14 9.07E-15 1.54E-14 3.32E-15 2.39E-14 2.72E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 2.51891E-14 kpt; spin; max resid(k); each band:
|
|
7.72E-15 6.90E-15 9.19E-15 2.51E-14 4.26E-15 1.07E-14 2.52E-14 1.94E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 2.15427E-14 kpt; spin; max resid(k); each band:
|
|
7.79E-15 7.10E-15 8.16E-15 1.70E-14 1.71E-14 1.04E-14 2.15E-14 1.50E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 2.97408E-14 kpt; spin; max resid(k); each band:
|
|
7.05E-15 2.90E-14 1.29E-14 9.47E-15 1.18E-14 5.07E-15 2.97E-14 1.46E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 2.85287E-14 kpt; spin; max resid(k); each band:
|
|
4.82E-15 7.48E-15 1.26E-14 8.97E-15 1.53E-14 3.22E-15 4.31E-15 2.85E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 7.24978E-14 kpt; spin; max resid(k); each band:
|
|
3.32E-15 5.33E-15 6.00E-14 2.12E-15 7.25E-14 2.54E-14 7.30E-15 1.82E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 4.26040E-14 kpt; spin; max resid(k); each band:
|
|
2.07E-14 1.05E-14 5.52E-15 7.17E-15 4.26E-14 6.34E-15 4.54E-15 4.33E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 1.63490E-14 kpt; spin; max resid(k); each band:
|
|
2.41E-15 1.60E-14 4.61E-15 1.57E-14 2.82E-15 9.05E-15 1.63E-14 1.06E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 2.43421E-14 kpt; spin; max resid(k); each band:
|
|
2.43E-14 2.16E-15 6.42E-15 7.34E-15 7.46E-15 2.40E-14 5.16E-15 5.42E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 2.62016E-14 kpt; spin; max resid(k); each band:
|
|
2.62E-14 2.28E-15 1.07E-14 6.16E-15 6.35E-15 7.26E-15 1.54E-14 1.22E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 2.03594E-14 kpt; spin; max resid(k); each band:
|
|
2.04E-14 9.76E-15 6.88E-15 1.29E-14 1.30E-14 1.67E-14 6.69E-15 1.09E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 2.37814E-14 kpt; spin; max resid(k); each band:
|
|
2.85E-15 4.21E-15 6.70E-15 8.77E-15 1.14E-14 2.38E-14 6.21E-15 8.27E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 3.31391E-14 kpt; spin; max resid(k); each band:
|
|
3.59E-15 6.07E-15 9.54E-15 3.31E-14 2.01E-14 7.92E-15 3.66E-15 3.09E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 1.80870E-14 kpt; spin; max resid(k); each band:
|
|
1.12E-14 1.98E-15 1.81E-14 6.23E-15 6.45E-15 4.26E-15 1.66E-14 1.23E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 2.53103E-14 kpt; spin; max resid(k); each band:
|
|
1.33E-14 2.55E-15 1.37E-14 7.60E-15 2.53E-14 8.28E-15 1.14E-14 6.75E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 1.49791E-14 kpt; spin; max resid(k); each band:
|
|
1.50E-14 2.18E-15 1.49E-14 4.66E-15 8.55E-15 2.64E-15 1.49E-14 8.08E-16
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 1.93062E-14 kpt; spin; max resid(k); each band:
|
|
1.89E-15 7.18E-15 6.29E-15 1.21E-14 1.24E-14 1.93E-14 7.56E-15 1.32E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 1.56345E-14 kpt; spin; max resid(k); each band:
|
|
6.72E-15 7.45E-15 9.36E-15 8.92E-15 6.48E-15 6.31E-15 7.89E-15 1.56E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 4.80532E-14 kpt; spin; max resid(k); each band:
|
|
3.23E-14 1.82E-15 8.40E-15 5.32E-15 6.65E-15 4.81E-14 7.88E-15 6.51E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 1.25041E-14 kpt; spin; max resid(k); each band:
|
|
1.25E-14 2.73E-15 9.24E-15 7.13E-15 3.83E-15 7.70E-15 3.85E-15 1.12E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 2.51121E-14 kpt; spin; max resid(k); each band:
|
|
9.92E-15 2.53E-15 1.30E-14 6.39E-15 2.51E-14 8.68E-15 1.34E-14 6.80E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 5.24997E-14 kpt; spin; max resid(k); each band:
|
|
6.44E-15 5.04E-15 1.01E-14 5.25E-14 2.14E-14 3.31E-14 4.23E-14 1.82E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 2.08145E-14 kpt; spin; max resid(k); each band:
|
|
7.79E-15 6.91E-15 8.07E-15 1.73E-14 1.62E-14 1.01E-14 2.08E-14 1.61E-14
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.02662786E+01 eigvalue= 1.06254593E+00 local= -2.87988195E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.25445299E+01 Hartree= 1.46618436E+00 xc= -8.03953459E-01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.29965480E+00 enl0= -4.77582818E-02 enl1= -5.36539898E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.39549652E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 1.34612255E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.97324697E+00 frxc 2 = 9.07253996E-01
|
|
Resulting in :
|
|
2DEtotal= 0.1381328667E+01 Ha. Also 2DEtotal= 0.375878645856E+02 eV
|
|
(2DErelax= -1.3954965163E+01 Ha. 2DEnonrelax= 1.5336293829E+01 Ha)
|
|
( non-var. 2DEtotal : 1.3813293876E+00 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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 1 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 2 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 3 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 4 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 5 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 6 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 7 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 8 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 9 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 10 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 11 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 12 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 13 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 14 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 15 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 16 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 33 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 35 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 37 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 38 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 39 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 40 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 41 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 42 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 43 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 44 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 45 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 46 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 47 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 48 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1.5156605592928 -1.382E+01 4.569E-02 1.623E+01
|
|
ETOT 2 1.3860473011164 -1.296E-01 1.784E-04 5.626E-01
|
|
ETOT 3 1.3814437196802 -4.604E-03 5.595E-06 6.709E-03
|
|
ETOT 4 1.3813287110232 -1.150E-04 3.647E-08 1.209E-05
|
|
ETOT 5 1.3813287379646 2.694E-08 3.333E-11 3.373E-05
|
|
ETOT 6 1.3813286707205 -6.724E-08 1.703E-12 9.293E-07
|
|
ETOT 7 1.3813286689767 -1.744E-09 5.230E-14 1.118E-09
|
|
|
|
At SCF step 7 vres2 = 1.12E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 5.2298E-14
|
|
0.0000 0.0000 0.0000 1 4.34905E-14 kpt; spin; max resid(k); each band:
|
|
4.33E-15 8.22E-15 1.38E-14 3.21E-14 2.26E-14 1.79E-14 2.40E-14 4.35E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 1.90621E-14 kpt; spin; max resid(k); each band:
|
|
5.23E-15 7.46E-15 1.91E-14 9.64E-15 5.05E-15 5.78E-15 8.70E-15 6.28E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 1.75794E-14 kpt; spin; max resid(k); each band:
|
|
5.29E-15 1.76E-14 7.30E-15 1.18E-14 5.94E-15 8.30E-15 3.63E-15 8.27E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 1.98438E-14 kpt; spin; max resid(k); each band:
|
|
5.32E-15 7.26E-15 1.98E-14 9.69E-15 5.11E-15 5.83E-15 8.68E-15 6.27E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 2.78863E-14 kpt; spin; max resid(k); each band:
|
|
4.25E-15 6.01E-15 4.13E-15 5.69E-15 1.76E-14 8.91E-15 9.03E-15 2.79E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 2.11234E-14 kpt; spin; max resid(k); each band:
|
|
3.01E-15 3.49E-15 4.98E-15 3.96E-15 2.11E-14 6.69E-15 2.75E-15 2.94E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 2.11401E-14 kpt; spin; max resid(k); each band:
|
|
3.10E-15 3.51E-15 4.99E-15 3.86E-15 2.11E-14 6.62E-15 2.79E-15 3.07E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 2.80796E-14 kpt; spin; max resid(k); each band:
|
|
4.30E-15 5.99E-15 4.11E-15 5.67E-15 1.76E-14 8.89E-15 9.12E-15 2.81E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 1.20343E-14 kpt; spin; max resid(k); each band:
|
|
4.97E-15 7.43E-15 9.42E-15 7.82E-15 2.45E-15 1.20E-14 2.83E-15 9.24E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 1.14769E-14 kpt; spin; max resid(k); each band:
|
|
4.25E-15 5.59E-15 5.75E-15 3.38E-15 7.87E-15 7.67E-15 8.37E-15 1.15E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 1.18020E-14 kpt; spin; max resid(k); each band:
|
|
4.96E-15 7.41E-15 9.35E-15 7.91E-15 2.48E-15 1.18E-14 2.86E-15 9.29E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 1.28528E-14 kpt; spin; max resid(k); each band:
|
|
3.36E-15 6.23E-15 4.98E-15 3.67E-15 1.29E-14 6.59E-15 8.40E-15 3.15E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 3.23962E-14 kpt; spin; max resid(k); each band:
|
|
4.40E-15 8.22E-15 8.32E-15 6.35E-15 4.83E-15 6.00E-15 4.54E-15 3.24E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 3.24997E-14 kpt; spin; max resid(k); each band:
|
|
4.42E-15 8.18E-15 8.77E-15 6.35E-15 4.83E-15 6.07E-15 4.57E-15 3.25E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 1.69011E-14 kpt; spin; max resid(k); each band:
|
|
3.57E-15 3.58E-15 5.37E-15 3.57E-15 1.69E-14 7.38E-15 4.64E-15 2.02E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 1.70265E-14 kpt; spin; max resid(k); each band:
|
|
3.57E-15 3.57E-15 5.40E-15 3.55E-15 1.70E-14 7.45E-15 4.64E-15 2.02E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 2.03035E-14 kpt; spin; max resid(k); each band:
|
|
4.59E-15 1.87E-14 6.39E-15 6.08E-15 2.03E-14 1.82E-14 7.33E-15 6.52E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 1.75313E-14 kpt; spin; max resid(k); each band:
|
|
6.96E-15 4.47E-15 9.51E-15 1.39E-14 4.68E-15 6.22E-15 7.85E-15 1.75E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 2.18686E-14 kpt; spin; max resid(k); each band:
|
|
7.48E-15 4.48E-15 7.21E-15 5.53E-15 9.52E-15 2.31E-15 7.57E-15 2.19E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 1.75677E-14 kpt; spin; max resid(k); each band:
|
|
7.08E-15 4.46E-15 9.56E-15 1.39E-14 4.74E-15 6.23E-15 7.91E-15 1.76E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 1.62256E-14 kpt; spin; max resid(k); each band:
|
|
6.44E-15 4.00E-15 5.39E-15 9.97E-15 1.62E-14 5.96E-15 8.21E-15 1.30E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 1.65992E-14 kpt; spin; max resid(k); each band:
|
|
4.45E-15 3.82E-15 6.78E-15 3.92E-15 9.53E-15 1.11E-14 3.38E-15 1.66E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 1.72824E-14 kpt; spin; max resid(k); each band:
|
|
4.50E-15 3.82E-15 6.84E-15 3.87E-15 9.63E-15 1.11E-14 3.31E-15 1.73E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 1.61131E-14 kpt; spin; max resid(k); each band:
|
|
6.41E-15 3.99E-15 5.36E-15 9.90E-15 1.61E-14 5.93E-15 8.21E-15 1.31E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 1.43129E-14 kpt; spin; max resid(k); each band:
|
|
7.52E-15 4.16E-15 5.87E-15 4.33E-15 7.29E-15 4.06E-15 3.42E-15 1.43E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 3.09282E-14 kpt; spin; max resid(k); each band:
|
|
5.50E-15 5.48E-15 3.09E-14 3.98E-15 8.60E-15 7.81E-15 1.15E-14 2.42E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 1.43186E-14 kpt; spin; max resid(k); each band:
|
|
7.50E-15 4.17E-15 5.87E-15 4.33E-15 7.34E-15 4.00E-15 3.44E-15 1.43E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 1.75683E-14 kpt; spin; max resid(k); each band:
|
|
5.49E-15 3.27E-15 6.38E-15 3.61E-15 9.15E-15 2.29E-15 1.76E-14 9.97E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 1.45630E-14 kpt; spin; max resid(k); each band:
|
|
5.26E-15 3.50E-15 4.23E-15 7.67E-15 3.69E-15 9.15E-15 5.27E-15 1.46E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 1.45481E-14 kpt; spin; max resid(k); each band:
|
|
5.28E-15 3.51E-15 4.30E-15 7.71E-15 3.69E-15 9.07E-15 5.27E-15 1.45E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 2.41647E-14 kpt; spin; max resid(k); each band:
|
|
3.68E-15 4.18E-15 6.65E-15 4.18E-15 9.78E-15 9.90E-15 2.99E-15 2.42E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 2.35988E-14 kpt; spin; max resid(k); each band:
|
|
3.72E-15 4.20E-15 6.65E-15 4.16E-15 9.84E-15 9.87E-15 3.07E-15 2.36E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 3.58902E-14 kpt; spin; max resid(k); each band:
|
|
2.79E-15 5.07E-15 3.59E-14 1.87E-15 2.26E-14 1.24E-14 1.09E-14 6.79E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 1.35373E-14 kpt; spin; max resid(k); each band:
|
|
9.99E-15 5.47E-15 5.89E-15 4.63E-15 3.57E-15 6.93E-15 8.27E-15 1.35E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 1.00719E-14 kpt; spin; max resid(k); each band:
|
|
8.14E-15 7.22E-15 3.45E-15 1.00E-14 4.36E-15 1.01E-14 1.35E-15 7.67E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 1.45661E-14 kpt; spin; max resid(k); each band:
|
|
1.46E-14 1.54E-15 5.65E-15 4.06E-15 7.16E-15 4.43E-15 9.71E-15 1.29E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 5.22980E-14 kpt; spin; max resid(k); each band:
|
|
1.86E-14 1.19E-14 3.83E-15 3.18E-15 6.91E-15 5.23E-14 4.68E-15 5.79E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 1.02187E-14 kpt; spin; max resid(k); each band:
|
|
5.05E-15 7.06E-15 3.41E-15 8.04E-15 7.12E-15 7.47E-15 7.73E-15 1.02E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 9.83189E-15 kpt; spin; max resid(k); each band:
|
|
4.38E-15 7.13E-15 3.39E-15 8.07E-15 7.10E-15 7.45E-15 6.98E-15 9.83E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 4.95134E-14 kpt; spin; max resid(k); each band:
|
|
1.08E-14 6.63E-15 4.76E-15 3.37E-15 4.95E-14 6.88E-15 4.21E-15 2.90E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 1.92177E-14 kpt; spin; max resid(k); each band:
|
|
1.17E-14 1.04E-14 7.25E-15 1.92E-14 1.02E-14 2.35E-15 7.96E-15 7.21E-16
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 1.22842E-14 kpt; spin; max resid(k); each band:
|
|
8.21E-15 1.86E-15 5.15E-15 2.21E-15 1.23E-14 3.19E-15 1.01E-14 4.26E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 1.15941E-14 kpt; spin; max resid(k); each band:
|
|
1.16E-14 1.08E-14 7.26E-15 2.97E-15 1.04E-14 2.44E-15 7.95E-15 7.32E-16
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 1.65397E-14 kpt; spin; max resid(k); each band:
|
|
7.14E-15 5.21E-15 1.65E-14 5.02E-15 4.76E-15 1.10E-14 9.89E-15 1.33E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 4.02725E-14 kpt; spin; max resid(k); each band:
|
|
1.53E-14 6.03E-15 6.53E-15 1.61E-14 4.03E-14 8.52E-15 3.45E-15 1.51E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 3.82436E-14 kpt; spin; max resid(k); each band:
|
|
1.50E-14 1.82E-15 1.90E-14 4.46E-15 8.60E-15 3.82E-14 2.18E-15 4.64E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 1.29033E-14 kpt; spin; max resid(k); each band:
|
|
1.04E-14 1.56E-15 8.62E-15 3.18E-15 1.16E-14 4.77E-15 1.29E-14 4.64E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 1.32727E-14 kpt; spin; max resid(k); each band:
|
|
1.05E-14 1.59E-15 8.69E-15 3.19E-15 1.15E-14 4.76E-15 1.33E-14 5.40E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 2.08390E-14 kpt; spin; max resid(k); each band:
|
|
4.48E-15 2.08E-14 6.49E-15 4.99E-15 2.02E-14 1.80E-14 7.27E-15 6.47E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 1.74508E-14 kpt; spin; max resid(k); each band:
|
|
6.99E-15 4.41E-15 9.62E-15 1.39E-14 4.62E-15 6.16E-15 7.77E-15 1.75E-14
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.02662794E+01 eigvalue= 1.06254686E+00 local= -2.87990488E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.25445299E+01 Hartree= 1.46618438E+00 xc= -8.03953469E-01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.29965298E+00 enl0= -4.77559100E-02 enl1= -5.36539897E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.39549652E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 1.34612255E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.97324697E+00 frxc 2 = 9.07253996E-01
|
|
Resulting in :
|
|
2DEtotal= 0.1381328669E+01 Ha. Also 2DEtotal= 0.375878646483E+02 eV
|
|
(2DErelax= -1.3954965160E+01 Ha. 2DEnonrelax= 1.5336293829E+01 Ha)
|
|
( non-var. 2DEtotal : 1.3813293814E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
Found 6 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 20 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 6 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 7 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 8 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 9 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 10 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 11 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 12 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 13 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 14 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 15 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 16 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 18 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 19 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 20 91
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 1 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 2 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 3 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 4 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 5 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 6 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 7 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 8 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 9 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 10 91
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 11 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 12 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 13 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 16 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 18 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 19 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 20 91
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 20 by node 0
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 22688.783426282 2.253E+04 7.128E-01 1.512E+07
|
|
ETOT 2 44594.429162302 2.191E+04 2.868E+00 2.551E+07
|
|
ETOT 3 926.09119836799 -4.367E+04 1.611E+00 2.553E+05
|
|
ETOT 4 22.254525475519 -9.038E+02 3.802E-02 7.828E+01
|
|
ETOT 5 22.114211354866 -1.403E-01 3.042E-05 8.610E-02
|
|
ETOT 6 22.113443237380 -7.681E-04 1.213E-07 3.744E-04
|
|
ETOT 7 22.113441063112 -2.174E-06 7.082E-10 4.621E-04
|
|
ETOT 8 22.113440248797 -8.143E-07 3.057E-11 5.189E-05
|
|
ETOT 9 22.113440154240 -9.456E-08 4.229E-12 1.024E-07
|
|
ETOT 10 22.113440154083 -1.565E-10 1.043E-14 2.881E-09
|
|
|
|
At SCF step 10 vres2 = 2.88E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 1.0431E-14
|
|
0.0000 0.0000 0.0000 1 5.40921E-15 kpt; spin; max resid(k); each band:
|
|
2.60E-16 9.22E-16 1.44E-15 7.04E-16 2.28E-15 5.41E-15 9.97E-16 9.95E-16
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 4.07113E-15 kpt; spin; max resid(k); each band:
|
|
1.35E-16 5.65E-16 4.04E-16 1.11E-15 1.42E-15 3.12E-15 4.07E-15 2.60E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 7.90063E-15 kpt; spin; max resid(k); each band:
|
|
4.20E-16 3.34E-17 4.87E-16 1.10E-15 2.45E-15 1.46E-15 7.90E-15 2.36E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 4.16130E-15 kpt; spin; max resid(k); each band:
|
|
1.60E-16 5.73E-16 3.50E-16 7.71E-16 2.09E-15 4.16E-15 3.83E-15 3.07E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 4.06455E-15 kpt; spin; max resid(k); each band:
|
|
1.21E-16 5.80E-16 1.92E-16 6.53E-16 4.99E-16 3.80E-15 1.16E-15 4.06E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 1.02408E-14 kpt; spin; max resid(k); each band:
|
|
7.37E-16 2.29E-16 2.41E-16 4.23E-15 1.02E-14 3.31E-15 3.94E-15 2.38E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 9.96800E-15 kpt; spin; max resid(k); each band:
|
|
3.59E-16 4.35E-16 5.62E-16 7.65E-16 8.78E-16 3.28E-15 1.11E-15 9.97E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 5.55820E-15 kpt; spin; max resid(k); each band:
|
|
1.81E-15 1.81E-16 4.05E-16 3.95E-16 1.30E-15 2.44E-15 1.53E-15 5.56E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 9.76907E-15 kpt; spin; max resid(k); each band:
|
|
4.23E-16 4.59E-16 4.78E-16 5.70E-16 9.51E-16 3.27E-15 9.77E-15 8.07E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 1.04309E-14 kpt; spin; max resid(k); each band:
|
|
1.81E-16 4.79E-16 4.77E-16 3.47E-16 7.16E-16 9.58E-16 1.11E-15 1.04E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 7.99687E-15 kpt; spin; max resid(k); each band:
|
|
8.11E-16 2.84E-16 4.43E-16 6.56E-15 3.06E-15 8.00E-15 4.13E-15 7.47E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 2.61161E-15 kpt; spin; max resid(k); each band:
|
|
7.17E-16 1.76E-15 1.48E-15 2.30E-15 2.61E-15 2.60E-15 1.53E-15 1.21E-16
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 7.06811E-15 kpt; spin; max resid(k); each band:
|
|
5.99E-16 2.58E-16 2.33E-15 6.26E-16 7.07E-15 2.94E-15 6.34E-15 2.65E-16
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 4.36111E-15 kpt; spin; max resid(k); each band:
|
|
2.10E-15 4.54E-16 2.84E-15 4.05E-16 2.70E-15 4.36E-15 9.64E-17 3.39E-16
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 6.49467E-15 kpt; spin; max resid(k); each band:
|
|
3.81E-16 7.93E-16 7.66E-16 4.85E-16 3.00E-16 2.09E-15 6.49E-15 1.28E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 2.84689E-15 kpt; spin; max resid(k); each band:
|
|
1.05E-15 1.57E-16 3.97E-16 2.62E-15 1.30E-15 1.36E-15 1.67E-15 2.85E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 8.54758E-15 kpt; spin; max resid(k); each band:
|
|
4.30E-16 2.91E-16 6.15E-16 1.24E-15 9.23E-16 3.22E-15 8.55E-15 4.81E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 -0.2500 1 5.97286E-15 kpt; spin; max resid(k); each band:
|
|
5.26E-16 3.19E-16 2.12E-16 2.56E-16 3.55E-15 2.26E-15 1.06E-15 5.97E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 -0.2500 1 6.36883E-15 kpt; spin; max resid(k); each band:
|
|
5.76E-16 3.00E-16 4.74E-16 9.11E-16 9.19E-16 3.34E-15 4.52E-15 6.37E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 -0.2500 1 1.12947E-14 kpt; spin; max resid(k); each band:
|
|
1.97E-16 3.70E-16 8.43E-16 5.29E-16 6.36E-16 6.88E-16 1.32E-15 1.13E-14
|
|
-1.00E-01-1.00E-01
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.24982042E+01 eigvalue= 3.18821414E+00 local= -1.53808457E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.62686743E+02 Hartree= 1.02739519E+02 xc= -6.37854160E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 9.84181491E+00 enl0= -2.42725060E-01 enl1= -1.75300787E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.40108420E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 3.29837567E+01 fr.nonlo= 6.80566547E+00 Ewald= 1.25434837E+02
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -5.13399743E+00 frxc 2 = 2.13159845E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2211344015E+02 Ha. Also 2DEtotal= 0.601737308498E+03 eV
|
|
(2DErelax= -1.4010842050E+02 Ha. 2DEnonrelax= 1.6222186065E+02 Ha)
|
|
( non-var. 2DEtotal : 2.2113449908E+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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 1 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 2 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 3 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 4 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 5 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 6 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 7 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 8 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 9 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 10 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 11 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 12 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 13 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 14 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 15 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 16 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 33 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 35 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 37 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 38 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 39 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 40 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 41 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 42 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 43 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 44 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 45 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 46 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 47 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 48 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1.5156491385589 -1.382E+01 6.788E-02 1.622E+01
|
|
ETOT 2 1.3860483438665 -1.296E-01 4.231E-04 5.627E-01
|
|
ETOT 3 1.3814439586408 -4.604E-03 5.596E-06 6.712E-03
|
|
ETOT 4 1.3813289004160 -1.151E-04 3.647E-08 1.086E-05
|
|
ETOT 5 1.3813289028108 2.395E-09 3.305E-11 2.046E-05
|
|
ETOT 6 1.3813288652730 -3.754E-08 1.317E-12 1.500E-06
|
|
ETOT 7 1.3813288622473 -3.026E-09 9.330E-14 1.363E-10
|
|
|
|
At SCF step 7 vres2 = 1.36E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 9.3298E-14
|
|
0.0000 0.0000 0.0000 1 9.32979E-14 kpt; spin; max resid(k); each band:
|
|
5.01E-15 9.61E-15 2.54E-14 1.43E-14 3.68E-14 2.33E-14 5.74E-14 9.33E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 4.05354E-14 kpt; spin; max resid(k); each band:
|
|
4.19E-15 1.42E-14 1.51E-14 1.45E-14 8.07E-15 4.58E-15 1.49E-14 4.05E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 1.35580E-14 kpt; spin; max resid(k); each band:
|
|
7.91E-15 6.98E-15 1.24E-14 9.36E-15 6.61E-15 1.36E-14 7.05E-15 8.55E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 3.19060E-14 kpt; spin; max resid(k); each band:
|
|
4.51E-15 6.30E-15 8.10E-15 1.14E-14 2.63E-14 9.79E-15 1.94E-14 3.19E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 2.26364E-14 kpt; spin; max resid(k); each band:
|
|
5.51E-15 1.09E-14 7.62E-15 1.76E-14 7.25E-15 5.12E-15 2.26E-14 8.54E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 1.21561E-14 kpt; spin; max resid(k); each band:
|
|
4.38E-15 1.22E-14 8.33E-15 3.67E-15 5.62E-15 7.42E-15 3.88E-15 6.41E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 3.06025E-14 kpt; spin; max resid(k); each band:
|
|
4.28E-15 1.43E-14 2.83E-15 7.19E-15 3.06E-14 8.77E-15 7.71E-15 4.52E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 3.29528E-14 kpt; spin; max resid(k); each band:
|
|
4.56E-15 6.17E-15 8.05E-15 1.15E-14 2.61E-14 9.89E-15 1.94E-14 3.30E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 2.69010E-14 kpt; spin; max resid(k); each band:
|
|
8.30E-15 1.30E-14 2.69E-14 1.22E-14 9.78E-15 1.07E-14 1.05E-14 8.84E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 1.19679E-14 kpt; spin; max resid(k); each band:
|
|
4.32E-15 1.20E-14 8.32E-15 3.67E-15 5.74E-15 7.36E-15 3.91E-15 6.33E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 1.36147E-14 kpt; spin; max resid(k); each band:
|
|
7.78E-15 6.92E-15 1.20E-14 9.66E-15 6.55E-15 1.36E-14 7.08E-15 8.49E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 3.71644E-14 kpt; spin; max resid(k); each band:
|
|
4.23E-15 1.22E-14 4.99E-15 2.28E-14 3.72E-14 8.11E-15 2.57E-15 5.22E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 2.24515E-14 kpt; spin; max resid(k); each band:
|
|
5.54E-15 1.09E-14 7.69E-15 1.76E-14 6.50E-15 5.10E-15 2.25E-14 8.66E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 4.16375E-14 kpt; spin; max resid(k); each band:
|
|
4.20E-15 1.46E-14 1.51E-14 1.47E-14 7.94E-15 4.96E-15 1.52E-14 4.16E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 2.00733E-14 kpt; spin; max resid(k); each band:
|
|
4.94E-15 1.31E-14 1.03E-14 4.43E-15 2.01E-14 7.72E-15 9.44E-15 5.07E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 3.68454E-14 kpt; spin; max resid(k); each band:
|
|
4.26E-15 1.24E-14 5.05E-15 2.31E-14 3.68E-14 8.22E-15 2.40E-15 5.28E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 4.24907E-14 kpt; spin; max resid(k); each band:
|
|
6.53E-15 5.00E-15 1.03E-14 5.00E-15 2.16E-14 3.32E-14 4.25E-14 1.81E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 1.97463E-14 kpt; spin; max resid(k); each band:
|
|
6.83E-15 5.37E-15 6.39E-15 1.44E-14 3.20E-15 1.35E-14 1.86E-14 1.97E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 1.38512E-14 kpt; spin; max resid(k); each band:
|
|
1.10E-14 8.18E-15 8.27E-15 8.61E-15 1.30E-14 3.61E-15 7.05E-15 1.39E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 2.05091E-14 kpt; spin; max resid(k); each band:
|
|
7.76E-15 6.87E-15 8.24E-15 1.73E-14 1.67E-14 1.05E-14 2.05E-14 1.59E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 2.56818E-14 kpt; spin; max resid(k); each band:
|
|
7.68E-15 6.58E-15 9.38E-15 2.57E-14 4.36E-15 1.06E-14 2.43E-14 2.07E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 2.59084E-14 kpt; spin; max resid(k); each band:
|
|
4.96E-15 7.17E-15 1.32E-14 9.37E-15 1.50E-14 3.21E-15 2.43E-14 2.59E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 1.40615E-14 kpt; spin; max resid(k); each band:
|
|
7.22E-15 4.94E-15 1.34E-14 9.70E-15 1.15E-14 4.99E-15 5.14E-15 1.41E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 2.07541E-14 kpt; spin; max resid(k); each band:
|
|
7.77E-15 6.87E-15 8.15E-15 1.72E-14 1.64E-14 1.01E-14 2.08E-14 1.60E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 2.31608E-14 kpt; spin; max resid(k); each band:
|
|
1.10E-14 8.56E-15 9.46E-15 9.33E-15 1.52E-14 2.15E-15 1.28E-14 2.32E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 2.70166E-14 kpt; spin; max resid(k); each band:
|
|
4.93E-15 7.31E-15 1.31E-14 9.23E-15 1.52E-14 3.10E-15 4.41E-15 2.70E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 1.39112E-14 kpt; spin; max resid(k); each band:
|
|
1.10E-14 8.09E-15 8.10E-15 8.68E-15 1.28E-14 3.72E-15 7.10E-15 1.39E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 2.13309E-14 kpt; spin; max resid(k); each band:
|
|
6.41E-15 6.51E-15 1.35E-14 9.70E-15 1.25E-14 4.57E-15 5.24E-15 2.13E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 2.54881E-14 kpt; spin; max resid(k); each band:
|
|
7.80E-15 6.55E-15 9.46E-15 2.55E-14 4.28E-15 1.06E-14 2.42E-14 2.07E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 2.01294E-14 kpt; spin; max resid(k); each band:
|
|
6.82E-15 5.31E-15 6.35E-15 1.47E-14 3.19E-15 1.35E-14 1.89E-14 2.01E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 2.59964E-14 kpt; spin; max resid(k); each band:
|
|
5.63E-15 8.48E-15 1.19E-14 8.88E-15 1.51E-14 1.70E-14 1.69E-14 2.60E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 1.95702E-14 kpt; spin; max resid(k); each band:
|
|
6.43E-15 6.58E-15 1.37E-14 9.83E-15 1.26E-14 4.65E-15 5.08E-15 1.96E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 7.10597E-14 kpt; spin; max resid(k); each band:
|
|
1.40E-14 2.16E-15 2.75E-15 5.16E-14 5.97E-15 1.80E-14 7.11E-14 2.54E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 2.46622E-14 kpt; spin; max resid(k); each band:
|
|
2.40E-14 2.19E-15 6.51E-15 7.46E-15 7.96E-15 2.47E-14 4.99E-15 5.39E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 1.52407E-14 kpt; spin; max resid(k); each band:
|
|
1.51E-14 2.24E-15 1.50E-14 4.48E-15 8.50E-15 2.72E-15 1.52E-14 8.10E-16
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 4.04897E-14 kpt; spin; max resid(k); each band:
|
|
2.38E-14 1.04E-14 5.80E-15 7.30E-15 4.05E-14 6.51E-15 4.53E-15 4.30E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 1.55393E-14 kpt; spin; max resid(k); each band:
|
|
7.80E-15 7.44E-15 9.67E-15 8.91E-15 3.73E-15 6.13E-15 8.00E-15 1.55E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 2.56784E-14 kpt; spin; max resid(k); each band:
|
|
9.99E-15 2.57E-15 1.29E-14 6.57E-15 2.57E-14 8.57E-15 1.36E-14 6.89E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 1.25815E-14 kpt; spin; max resid(k); each band:
|
|
1.26E-14 2.78E-15 9.31E-15 7.16E-15 3.88E-15 7.73E-15 3.93E-15 1.11E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 4.88383E-14 kpt; spin; max resid(k); each band:
|
|
3.28E-14 1.88E-15 8.26E-15 5.24E-15 6.54E-15 4.88E-14 7.87E-15 6.53E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 1.84783E-14 kpt; spin; max resid(k); each band:
|
|
1.96E-15 1.17E-14 5.74E-15 1.85E-14 4.45E-15 6.85E-15 1.26E-15 1.35E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 1.89377E-14 kpt; spin; max resid(k); each band:
|
|
1.79E-15 7.09E-15 6.11E-15 1.22E-14 1.26E-14 1.89E-14 7.62E-15 1.30E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 1.62848E-14 kpt; spin; max resid(k); each band:
|
|
2.53E-15 1.62E-14 4.27E-15 1.56E-14 2.84E-15 9.06E-15 1.63E-14 1.07E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 2.47237E-14 kpt; spin; max resid(k); each band:
|
|
1.33E-14 2.53E-15 1.38E-14 7.51E-15 2.47E-14 8.43E-15 1.13E-14 7.59E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 2.64067E-14 kpt; spin; max resid(k); each band:
|
|
2.64E-14 3.01E-15 1.07E-14 6.17E-15 6.49E-15 7.12E-15 1.53E-14 1.22E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 2.08219E-14 kpt; spin; max resid(k); each band:
|
|
6.03E-15 6.21E-15 9.32E-15 5.15E-15 2.08E-14 7.43E-15 3.72E-15 3.13E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 2.39964E-14 kpt; spin; max resid(k); each band:
|
|
2.78E-15 4.22E-15 6.68E-15 8.77E-15 1.15E-14 2.40E-14 6.16E-15 8.25E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 2.07228E-14 kpt; spin; max resid(k); each band:
|
|
2.07E-14 9.90E-15 6.98E-15 1.29E-14 1.28E-14 1.72E-14 8.27E-15 1.11E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 6.28343E-14 kpt; spin; max resid(k); each band:
|
|
6.19E-15 4.98E-15 9.87E-15 6.28E-14 2.04E-14 3.10E-14 4.38E-14 1.90E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 1.95127E-14 kpt; spin; max resid(k); each band:
|
|
6.73E-15 5.63E-15 6.19E-15 1.42E-14 3.30E-15 1.38E-14 1.95E-14 1.92E-14
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.02662784E+01 eigvalue= 1.06254592E+00 local= -2.87988236E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.25445298E+01 Hartree= 1.46618438E+00 xc= -8.03953308E-01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.29965482E+00 enl0= -4.77583066E-02 enl1= -5.36539886E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.39549651E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 1.34612255E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.97324703E+00 frxc 2 = 9.07254158E-01
|
|
Resulting in :
|
|
2DEtotal= 0.1381328862E+01 Ha. Also 2DEtotal= 0.375878699075E+02 eV
|
|
(2DErelax= -1.3954965070E+01 Ha. 2DEnonrelax= 1.5336293932E+01 Ha)
|
|
( non-var. 2DEtotal : 1.3813295851E+00 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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 1 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 2 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 3 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 4 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 5 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 6 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 7 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 8 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 9 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 10 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 11 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 12 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 13 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 14 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 15 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 16 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 33 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 35 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 37 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 38 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 39 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 40 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 41 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 42 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 43 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 44 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 45 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 46 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 47 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 48 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1.5156488270216 -1.382E+01 4.569E-02 1.622E+01
|
|
ETOT 2 1.3860483609223 -1.296E-01 3.204E-04 5.627E-01
|
|
ETOT 3 1.3814439368903 -4.604E-03 4.240E-06 6.711E-03
|
|
ETOT 4 1.3813289009827 -1.150E-04 3.648E-08 1.213E-05
|
|
ETOT 5 1.3813289284832 2.750E-08 3.336E-11 3.403E-05
|
|
ETOT 6 1.3813288606441 -6.784E-08 1.713E-12 9.212E-07
|
|
ETOT 7 1.3813288589149 -1.729E-09 5.139E-14 1.102E-09
|
|
|
|
At SCF step 7 vres2 = 1.10E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 5.1387E-14
|
|
0.0000 0.0000 0.0000 1 4.29406E-14 kpt; spin; max resid(k); each band:
|
|
4.42E-15 8.48E-15 1.53E-14 3.25E-14 2.24E-14 1.78E-14 2.39E-14 4.29E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 1.94907E-14 kpt; spin; max resid(k); each band:
|
|
5.38E-15 7.41E-15 1.95E-14 9.70E-15 5.11E-15 5.84E-15 8.70E-15 6.25E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 1.81747E-14 kpt; spin; max resid(k); each band:
|
|
5.22E-15 1.82E-14 7.39E-15 1.17E-14 5.96E-15 8.38E-15 3.62E-15 8.28E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 1.89035E-14 kpt; spin; max resid(k); each band:
|
|
5.30E-15 7.60E-15 1.89E-14 9.65E-15 5.06E-15 5.79E-15 8.71E-15 6.27E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 3.23287E-14 kpt; spin; max resid(k); each band:
|
|
4.40E-15 8.34E-15 8.32E-15 6.38E-15 4.78E-15 5.99E-15 4.50E-15 3.23E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 1.70311E-14 kpt; spin; max resid(k); each band:
|
|
3.58E-15 3.62E-15 5.47E-15 3.60E-15 1.70E-14 7.40E-15 4.64E-15 1.96E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 1.68815E-14 kpt; spin; max resid(k); each band:
|
|
3.58E-15 3.62E-15 5.45E-15 3.61E-15 1.69E-14 7.31E-15 4.64E-15 2.00E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 3.24074E-14 kpt; spin; max resid(k); each band:
|
|
4.43E-15 8.30E-15 8.77E-15 6.41E-15 4.76E-15 6.04E-15 4.53E-15 3.24E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 1.20950E-14 kpt; spin; max resid(k); each band:
|
|
5.01E-15 7.58E-15 9.48E-15 7.75E-15 2.47E-15 1.21E-14 2.84E-15 9.18E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 1.29867E-14 kpt; spin; max resid(k); each band:
|
|
3.53E-15 6.37E-15 5.11E-15 3.64E-15 1.30E-14 6.59E-15 8.52E-15 3.15E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 1.18314E-14 kpt; spin; max resid(k); each band:
|
|
5.01E-15 7.57E-15 9.40E-15 7.84E-15 2.49E-15 1.18E-14 2.87E-15 9.22E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 1.06452E-14 kpt; spin; max resid(k); each band:
|
|
4.30E-15 5.74E-15 5.85E-15 3.45E-15 7.79E-15 7.59E-15 8.52E-15 1.06E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 2.77249E-14 kpt; spin; max resid(k); each band:
|
|
4.31E-15 6.11E-15 4.17E-15 5.68E-15 1.77E-14 8.90E-15 9.04E-15 2.77E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 2.78930E-14 kpt; spin; max resid(k); each band:
|
|
4.38E-15 6.08E-15 4.16E-15 5.69E-15 1.77E-14 8.87E-15 9.14E-15 2.79E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 2.12921E-14 kpt; spin; max resid(k); each band:
|
|
3.17E-15 3.55E-15 5.10E-15 3.88E-15 2.13E-14 6.59E-15 2.80E-15 3.08E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 2.12572E-14 kpt; spin; max resid(k); each band:
|
|
3.10E-15 3.53E-15 5.06E-15 3.99E-15 2.13E-14 6.68E-15 2.76E-15 2.90E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 1.98273E-14 kpt; spin; max resid(k); each band:
|
|
4.44E-15 2.61E-15 6.61E-15 4.99E-15 1.98E-14 1.78E-14 7.32E-15 6.48E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 1.72079E-14 kpt; spin; max resid(k); each band:
|
|
7.08E-15 4.47E-15 9.60E-15 1.40E-14 4.78E-15 6.19E-15 7.85E-15 1.72E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 2.16911E-14 kpt; spin; max resid(k); each band:
|
|
7.60E-15 4.46E-15 7.31E-15 5.49E-15 9.58E-15 2.29E-15 7.60E-15 2.17E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 1.72525E-14 kpt; spin; max resid(k); each band:
|
|
6.99E-15 4.43E-15 9.64E-15 1.40E-14 4.69E-15 6.13E-15 7.79E-15 1.73E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 1.44990E-14 kpt; spin; max resid(k); each band:
|
|
5.26E-15 3.46E-15 4.34E-15 7.71E-15 3.69E-15 9.15E-15 5.25E-15 1.45E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 2.42667E-14 kpt; spin; max resid(k); each band:
|
|
3.75E-15 4.22E-15 6.70E-15 4.14E-15 9.81E-15 9.93E-15 3.07E-15 2.43E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 2.45287E-14 kpt; spin; max resid(k); each band:
|
|
3.72E-15 4.19E-15 6.66E-15 4.16E-15 9.84E-15 9.92E-15 3.02E-15 2.45E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 1.45209E-14 kpt; spin; max resid(k); each band:
|
|
5.29E-15 3.53E-15 4.36E-15 7.81E-15 3.68E-15 9.09E-15 5.28E-15 1.45E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 1.41189E-14 kpt; spin; max resid(k); each band:
|
|
7.65E-15 4.22E-15 5.92E-15 4.35E-15 7.33E-15 4.07E-15 3.43E-15 1.41E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 1.80974E-14 kpt; spin; max resid(k); each band:
|
|
5.62E-15 3.32E-15 6.49E-15 3.66E-15 9.26E-15 2.28E-15 1.81E-14 1.01E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 1.41385E-14 kpt; spin; max resid(k); each band:
|
|
7.63E-15 4.21E-15 5.91E-15 4.34E-15 7.34E-15 4.00E-15 3.43E-15 1.41E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 3.12754E-14 kpt; spin; max resid(k); each band:
|
|
5.56E-15 5.52E-15 3.13E-14 4.00E-15 8.69E-15 7.82E-15 1.17E-14 2.44E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 1.63872E-14 kpt; spin; max resid(k); each band:
|
|
6.42E-15 4.01E-15 5.50E-15 9.97E-15 1.64E-14 5.93E-15 8.12E-15 1.27E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 1.62232E-14 kpt; spin; max resid(k); each band:
|
|
6.42E-15 3.99E-15 5.44E-15 9.95E-15 1.62E-14 5.87E-15 8.19E-15 1.28E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 1.72639E-14 kpt; spin; max resid(k); each band:
|
|
4.56E-15 3.87E-15 6.89E-15 3.91E-15 9.64E-15 1.11E-14 3.34E-15 1.73E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 1.73719E-14 kpt; spin; max resid(k); each band:
|
|
4.51E-15 3.87E-15 6.88E-15 3.97E-15 9.49E-15 1.11E-14 3.41E-15 1.74E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 1.85567E-14 kpt; spin; max resid(k); each band:
|
|
9.92E-15 1.66E-15 3.09E-15 7.90E-15 1.05E-14 7.34E-15 1.86E-14 1.22E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 1.45212E-14 kpt; spin; max resid(k); each band:
|
|
1.45E-14 2.06E-15 5.62E-15 4.11E-15 7.06E-15 4.23E-15 9.66E-15 1.29E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 9.88573E-15 kpt; spin; max resid(k); each band:
|
|
7.15E-15 8.12E-15 9.89E-15 3.72E-15 9.28E-15 4.59E-15 7.95E-15 1.19E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 1.34580E-14 kpt; spin; max resid(k); each band:
|
|
7.93E-15 5.51E-15 5.84E-15 4.61E-15 4.27E-15 6.83E-15 8.41E-15 1.35E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 4.02465E-14 kpt; spin; max resid(k); each band:
|
|
3.61E-15 6.02E-15 6.49E-15 1.60E-14 4.02E-14 8.43E-15 3.48E-15 1.50E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 1.31630E-14 kpt; spin; max resid(k); each band:
|
|
1.06E-14 1.60E-15 8.75E-15 3.19E-15 1.15E-14 4.79E-15 1.32E-14 4.79E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 1.27979E-14 kpt; spin; max resid(k); each band:
|
|
1.05E-14 1.55E-15 8.67E-15 3.16E-15 1.16E-14 4.84E-15 1.28E-14 4.59E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 3.79591E-14 kpt; spin; max resid(k); each band:
|
|
1.49E-14 1.82E-15 1.90E-14 4.49E-15 8.52E-15 3.80E-14 2.19E-15 4.63E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 1.33579E-14 kpt; spin; max resid(k); each band:
|
|
1.21E-14 1.34E-14 2.69E-15 7.27E-15 2.46E-15 1.09E-14 1.01E-14 3.86E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 1.66514E-14 kpt; spin; max resid(k); each band:
|
|
7.73E-15 5.27E-15 1.67E-14 5.09E-15 4.74E-15 1.11E-14 9.65E-15 1.34E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 1.89706E-14 kpt; spin; max resid(k); each band:
|
|
1.69E-15 1.33E-14 1.90E-14 7.29E-15 2.59E-15 1.11E-14 1.00E-14 3.94E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 1.26462E-14 kpt; spin; max resid(k); each band:
|
|
8.30E-15 1.84E-15 5.14E-15 2.21E-15 1.26E-14 3.22E-15 9.96E-15 4.21E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 5.13869E-14 kpt; spin; max resid(k); each band:
|
|
1.87E-14 1.21E-14 3.82E-15 3.25E-15 6.86E-15 5.14E-14 4.66E-15 5.80E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 4.84157E-14 kpt; spin; max resid(k); each band:
|
|
4.37E-15 6.65E-15 4.75E-15 3.37E-15 4.84E-14 6.83E-15 4.27E-15 2.89E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 9.82612E-15 kpt; spin; max resid(k); each band:
|
|
5.02E-15 7.21E-15 3.42E-15 8.17E-15 7.13E-15 7.37E-15 9.08E-15 9.83E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 1.01793E-14 kpt; spin; max resid(k); each band:
|
|
4.53E-15 7.14E-15 3.42E-15 8.14E-15 7.14E-15 7.37E-15 9.24E-15 1.02E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 2.01774E-14 kpt; spin; max resid(k); each band:
|
|
4.56E-15 1.82E-14 6.57E-15 5.22E-15 2.02E-14 1.82E-14 7.16E-15 6.38E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 1.76011E-14 kpt; spin; max resid(k); each band:
|
|
7.12E-15 4.43E-15 7.35E-15 1.40E-14 4.80E-15 6.18E-15 7.85E-15 1.76E-14
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.02662792E+01 eigvalue= 1.06254685E+00 local= -2.87990528E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.25445299E+01 Hartree= 1.46618440E+00 xc= -8.03953319E-01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.29965299E+00 enl0= -4.77559338E-02 enl1= -5.36539886E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.39549651E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 1.34612255E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.97324703E+00 frxc 2 = 9.07254158E-01
|
|
Resulting in :
|
|
2DEtotal= 0.1381328859E+01 Ha. Also 2DEtotal= 0.375878698168E+02 eV
|
|
(2DErelax= -1.3954965073E+01 Ha. 2DEnonrelax= 1.5336293932E+01 Ha)
|
|
( non-var. 2DEtotal : 1.3813295737E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 3
|
|
Found 6 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 20 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 6 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 7 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 8 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 9 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 10 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 11 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 12 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 13 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 14 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 15 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 16 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 18 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 19 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 20 91
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 1 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 2 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 3 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 4 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 5 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 6 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 7 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 8 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 9 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 10 91
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 11 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 12 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 13 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 16 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 18 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 19 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 20 91
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 20 by node 0
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 22688.566657749 2.253E+04 7.131E-01 1.512E+07
|
|
ETOT 2 44595.052757363 2.191E+04 2.857E+00 2.551E+07
|
|
ETOT 3 926.04675230788 -4.367E+04 1.611E+00 2.553E+05
|
|
ETOT 4 22.254787759336 -9.038E+02 3.794E-02 7.843E+01
|
|
ETOT 5 22.114214254158 -1.406E-01 3.052E-05 8.634E-02
|
|
ETOT 6 22.113445103916 -7.692E-04 9.269E-08 3.522E-04
|
|
ETOT 7 22.113442882279 -2.222E-06 6.048E-10 3.911E-04
|
|
ETOT 8 22.113442223534 -6.587E-07 3.540E-11 5.795E-05
|
|
ETOT 9 22.113442116405 -1.071E-07 3.549E-12 9.984E-08
|
|
ETOT 10 22.113442116253 -1.519E-10 1.128E-14 2.917E-09
|
|
|
|
At SCF step 10 vres2 = 2.92E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 1.1276E-14
|
|
0.0000 0.0000 0.0000 1 6.73848E-15 kpt; spin; max resid(k); each band:
|
|
2.61E-16 9.17E-16 1.70E-15 5.52E-16 2.63E-15 5.51E-15 9.80E-16 6.74E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 4.11128E-15 kpt; spin; max resid(k); each band:
|
|
1.59E-16 5.57E-16 3.55E-16 7.70E-16 2.07E-15 4.11E-15 3.93E-15 2.99E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 2.47343E-15 kpt; spin; max resid(k); each band:
|
|
4.22E-16 3.34E-17 4.90E-16 1.10E-15 2.47E-15 1.45E-15 1.31E-15 2.15E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 4.21395E-15 kpt; spin; max resid(k); each band:
|
|
1.34E-16 5.64E-16 4.06E-16 1.10E-15 1.41E-15 3.08E-15 4.21E-15 2.54E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 4.01379E-15 kpt; spin; max resid(k); each band:
|
|
1.21E-16 5.79E-16 1.39E-15 6.60E-16 4.97E-16 3.76E-15 1.16E-15 4.01E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 3.41652E-15 kpt; spin; max resid(k); each band:
|
|
1.08E-15 1.40E-16 4.00E-16 2.58E-15 1.14E-15 1.02E-15 1.81E-15 3.42E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 4.56494E-15 kpt; spin; max resid(k); each band:
|
|
5.81E-16 2.91E-16 4.77E-16 9.47E-16 9.18E-16 3.24E-15 3.91E-15 4.56E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 6.13921E-15 kpt; spin; max resid(k); each band:
|
|
5.54E-16 3.29E-16 2.00E-16 2.44E-16 3.49E-15 2.19E-15 1.44E-15 6.14E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 4.74066E-15 kpt; spin; max resid(k); each band:
|
|
4.07E-16 2.56E-16 6.29E-16 1.28E-15 8.92E-16 3.21E-15 7.48E-16 4.74E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 6.36722E-15 kpt; spin; max resid(k); each band:
|
|
2.00E-16 3.58E-16 8.75E-16 5.37E-16 6.30E-16 6.85E-16 1.36E-15 6.37E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 8.62157E-15 kpt; spin; max resid(k); each band:
|
|
3.49E-17 1.51E-15 8.62E-15 8.29E-16 5.14E-15 1.91E-15 3.39E-15 3.04E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 4.44615E-15 kpt; spin; max resid(k); each band:
|
|
2.05E-16 4.61E-16 2.95E-15 4.01E-16 2.65E-15 4.45E-15 8.70E-17 4.62E-16
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 7.96689E-15 kpt; spin; max resid(k); each band:
|
|
2.64E-16 6.17E-16 6.33E-16 2.53E-15 3.02E-15 7.79E-15 3.47E-15 7.97E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 2.69045E-15 kpt; spin; max resid(k); each band:
|
|
7.17E-16 2.05E-15 1.48E-15 2.29E-15 2.69E-15 2.59E-15 1.57E-15 1.04E-16
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 6.35992E-15 kpt; spin; max resid(k); each band:
|
|
1.18E-15 4.38E-16 4.90E-16 7.56E-16 2.54E-15 2.79E-16 8.92E-16 6.36E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 1.12759E-14 kpt; spin; max resid(k); each band:
|
|
7.20E-16 4.50E-16 2.26E-16 3.80E-15 1.13E-14 3.26E-15 2.07E-15 2.20E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 1.01862E-14 kpt; spin; max resid(k); each band:
|
|
4.11E-16 4.75E-16 4.81E-16 5.33E-16 9.32E-16 3.29E-15 1.02E-14 7.50E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 -0.2500 1 5.40991E-15 kpt; spin; max resid(k); each band:
|
|
1.94E-16 1.73E-16 4.17E-16 4.07E-16 3.68E-15 2.41E-15 1.79E-15 5.41E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 -0.2500 1 9.51174E-15 kpt; spin; max resid(k); each band:
|
|
3.74E-16 4.54E-16 5.45E-16 7.11E-16 8.85E-16 3.21E-15 1.12E-15 9.51E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 -0.2500 1 1.20848E-14 kpt; spin; max resid(k); each band:
|
|
1.78E-16 4.86E-16 4.32E-16 3.36E-16 7.14E-16 9.49E-16 1.06E-15 1.21E-14
|
|
-1.00E-01-1.00E-01
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.24982042E+01 eigvalue= 3.18821413E+00 local= -1.53808457E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.62686743E+02 Hartree= 1.02739519E+02 xc= -6.37854166E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 9.84181497E+00 enl0= -2.42725066E-01 enl1= -1.75300787E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.40108421E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 3.29837567E+01 fr.nonlo= 6.80566547E+00 Ewald= 1.25434837E+02
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -5.13399744E+00 frxc 2 = 2.13160045E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2211344212E+02 Ha. Also 2DEtotal= 0.601737361891E+03 eV
|
|
(2DErelax= -1.4010842053E+02 Ha. 2DEnonrelax= 1.6222186265E+02 Ha)
|
|
( non-var. 2DEtotal : 2.2113451625E+01 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- 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 1.3813294736 0.0000000000
|
|
1 1 2 1 -0.6906647335 0.0000000046
|
|
1 1 3 1 0.0000000000 -0.0000000000
|
|
1 1 1 2 -0.0000000009 -0.0000020081
|
|
1 1 2 2 -0.0000000009 0.0000010034
|
|
1 1 3 2 -0.0000000000 -0.0000000000
|
|
|
|
2 1 1 1 -0.6906647355 0.0000000001
|
|
2 1 2 1 1.3813294675 0.0000000000
|
|
2 1 3 1 -0.0000000000 0.0000000000
|
|
2 1 1 2 0.0000000015 0.0000010029
|
|
2 1 2 2 -0.0000000024 -0.0000020077
|
|
2 1 3 2 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 -0.0000007230 -0.0000004624
|
|
3 1 2 1 0.0000007268 0.0000002601
|
|
3 1 3 1 22.1135416481 0.0000000000
|
|
3 1 1 2 -0.0000014537 -0.0000042174
|
|
3 1 2 2 0.0000000823 0.0000141305
|
|
3 1 3 2 0.0000006953 0.0000613588
|
|
|
|
1 2 1 1 0.0000000032 0.0000020059
|
|
1 2 2 1 -0.0000000017 -0.0000010035
|
|
1 2 3 1 -0.0000000000 -0.0000000000
|
|
1 2 1 2 1.3813296712 0.0000000000
|
|
1 2 2 2 -0.6906648278 0.0000000045
|
|
1 2 3 2 0.0000000000 -0.0000000000
|
|
|
|
2 2 1 1 -0.0000000009 -0.0000010037
|
|
2 2 2 1 -0.0000000013 0.0000020058
|
|
2 2 3 1 -0.0000000000 -0.0000000000
|
|
2 2 1 2 -0.6906648309 0.0000000001
|
|
2 2 2 2 1.3813296598 0.0000000000
|
|
2 2 3 2 -0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 0.0000008552 -0.0000042186
|
|
3 2 2 1 0.0000000556 0.0000142296
|
|
3 2 3 1 -0.0000001748 -0.0000662185
|
|
3 2 1 2 -0.0000007605 -0.0000004777
|
|
3 2 2 2 0.0000002517 0.0000002678
|
|
3 2 3 2 22.1135433649 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 0.0444242384 0.0000000000
|
|
1 1 2 1 0.0000000001 0.0000000002
|
|
1 1 3 1 0.0000000000 -0.0000000000
|
|
1 1 1 2 -0.0000000000 -0.0000000646
|
|
1 1 2 2 -0.0000000001 -0.0000000000
|
|
1 1 3 2 -0.0000000000 -0.0000000000
|
|
|
|
2 1 1 1 0.0000000001 0.0000000000
|
|
2 1 2 1 0.0444242382 0.0000000001
|
|
2 1 3 1 -0.0000000000 0.0000000000
|
|
2 1 1 2 0.0000000000 -0.0000000000
|
|
2 1 2 2 -0.0000000001 -0.0000000646
|
|
2 1 3 2 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 -0.0000000146 -0.0000000094
|
|
3 1 2 1 0.0000000085 0.0000000007
|
|
3 1 3 1 0.2820646631 0.0000000000
|
|
3 1 1 2 -0.0000000294 -0.0000000854
|
|
3 1 2 2 -0.0000000151 0.0000002812
|
|
3 1 3 2 0.0000000089 0.0000007826
|
|
|
|
1 2 1 1 0.0000000001 0.0000000645
|
|
1 2 2 1 -0.0000000000 -0.0000000000
|
|
1 2 3 1 -0.0000000000 -0.0000000000
|
|
1 2 1 2 0.0444242448 0.0000000000
|
|
1 2 2 2 0.0000000003 0.0000000002
|
|
1 2 3 2 0.0000000000 -0.0000000000
|
|
|
|
2 2 1 1 0.0000000000 -0.0000000000
|
|
2 2 2 1 -0.0000000001 0.0000000645
|
|
2 2 3 1 -0.0000000000 -0.0000000000
|
|
2 2 1 2 0.0000000002 0.0000000000
|
|
2 2 2 2 0.0444242445 0.0000000001
|
|
2 2 3 2 -0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 0.0000000173 -0.0000000854
|
|
3 2 2 1 0.0000000113 0.0000002835
|
|
3 2 3 1 -0.0000000022 -0.0000008446
|
|
3 2 1 2 -0.0000000154 -0.0000000097
|
|
3 2 2 2 -0.0000000030 0.0000000007
|
|
3 2 3 2 0.2820646850 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.50000
|
|
Phonon energies in Hartree :
|
|
7.134320E-04 7.134320E-04 7.134330E-04 7.134330E-04 1.797697E-03
|
|
1.797703E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 1.565802E+02 1.565802E+02 1.565804E+02 1.565804E+02 3.945490E+02
|
|
- 3.945501E+02
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- nproc = 1
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
|
|
R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
|
|
R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
|
|
Unit cell volume ucvol= 2.3843101E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.5000 0.0000 0.5000 ngfft= 10 10 16
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 1.80076
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
|
|
- Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994
|
|
- 22.00000 4.00000 940714 znucl, zion, pspdat
|
|
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 66.67453488
|
|
--- l ekb(1:nproj) -->
|
|
1 0.915537
|
|
2 -8.015692
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
==> 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
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 1 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 2 94
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 3 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 4 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 5 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 6 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 7 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 8 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 9 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 10 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 11 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 12 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 13 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 14 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 15 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 16 94
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 17 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 19 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 21 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 22 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 24 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 29 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 30 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 31 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 33 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 35 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 37 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 38 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 39 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 40 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 41 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 42 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 43 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 44 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 45 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 46 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 47 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 48 88
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 49 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 290.94955876563 2.508E+02 1.285E-01 4.568E+04
|
|
ETOT 2 440.73656983788 1.498E+02 1.025E-01 6.839E+04
|
|
ETOT 3 10.926536866659 -4.298E+02 2.155E-02 6.602E+01
|
|
ETOT 4 10.540497897756 -3.860E-01 7.366E-05 2.038E-01
|
|
ETOT 5 10.539283559925 -1.214E-03 2.004E-07 2.888E-04
|
|
ETOT 6 10.539281778067 -1.782E-06 7.319E-10 9.148E-07
|
|
ETOT 7 10.539281774806 -3.260E-09 2.264E-12 5.005E-07
|
|
ETOT 8 10.539281771892 -2.915E-09 4.229E-13 3.753E-08
|
|
ETOT 9 10.539281771655 -2.362E-10 1.390E-14 2.364E-11
|
|
|
|
At SCF step 9 vres2 = 2.36E-11 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 1.3901E-14
|
|
0.0000 0.0000 0.0000 1 6.66262E-15 kpt; spin; max resid(k); each band:
|
|
9.66E-16 1.64E-15 1.63E-15 6.44E-15 3.82E-15 4.72E-15 6.66E-15 3.28E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 9.15184E-15 kpt; spin; max resid(k); each band:
|
|
9.48E-16 3.68E-15 2.49E-15 4.82E-15 9.15E-15 1.61E-15 2.50E-15 2.15E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 1.02082E-14 kpt; spin; max resid(k); each band:
|
|
3.48E-15 6.71E-16 9.32E-15 3.58E-15 2.13E-15 1.15E-15 1.64E-15 1.02E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 9.22837E-15 kpt; spin; max resid(k); each band:
|
|
9.20E-16 3.49E-15 2.28E-15 5.21E-15 9.23E-15 1.74E-15 2.58E-15 2.24E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 6.10701E-15 kpt; spin; max resid(k); each band:
|
|
8.78E-16 3.17E-15 3.22E-15 6.11E-15 2.79E-15 5.64E-15 2.31E-15 3.57E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 7.65561E-15 kpt; spin; max resid(k); each band:
|
|
1.87E-15 1.17E-15 3.66E-15 3.52E-15 4.23E-15 2.29E-15 7.11E-15 7.66E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 7.04707E-15 kpt; spin; max resid(k); each band:
|
|
1.51E-15 1.30E-15 3.11E-15 3.32E-15 4.08E-15 2.85E-15 7.05E-15 6.21E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 6.80152E-15 kpt; spin; max resid(k); each band:
|
|
1.08E-15 2.74E-15 3.40E-15 6.80E-15 3.57E-15 5.56E-15 1.84E-15 4.75E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 5.52769E-15 kpt; spin; max resid(k); each band:
|
|
1.26E-15 2.10E-15 4.65E-15 1.01E-15 5.53E-15 3.11E-15 2.85E-15 1.46E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 5.05983E-15 kpt; spin; max resid(k); each band:
|
|
1.47E-15 4.76E-15 5.06E-15 1.85E-15 4.15E-15 2.11E-15 1.30E-15 2.15E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 5.84532E-15 kpt; spin; max resid(k); each band:
|
|
6.44E-16 2.29E-15 5.85E-15 9.09E-16 5.13E-15 3.80E-15 8.22E-16 1.74E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 5.06942E-15 kpt; spin; max resid(k); each band:
|
|
1.47E-15 4.68E-15 5.07E-15 1.87E-15 4.21E-15 2.12E-15 1.30E-15 2.09E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 6.42351E-15 kpt; spin; max resid(k); each band:
|
|
9.01E-16 3.08E-15 3.10E-15 6.42E-15 2.76E-15 5.70E-15 2.31E-15 3.73E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 6.48830E-15 kpt; spin; max resid(k); each band:
|
|
1.08E-15 2.75E-15 3.56E-15 6.49E-15 3.47E-15 5.53E-15 1.84E-15 4.67E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 6.99526E-15 kpt; spin; max resid(k); each band:
|
|
1.50E-15 1.27E-15 2.99E-15 3.51E-15 4.26E-15 2.75E-15 7.00E-15 5.88E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 8.00377E-15 kpt; spin; max resid(k); each band:
|
|
1.88E-15 1.17E-15 3.93E-15 3.36E-15 4.04E-15 2.40E-15 7.31E-15 8.00E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 9.59980E-15 kpt; spin; max resid(k); each band:
|
|
6.12E-16 1.02E-15 7.82E-15 1.84E-15 2.38E-15 2.54E-15 9.60E-15 7.98E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 8.50266E-15 kpt; spin; max resid(k); each band:
|
|
1.99E-15 1.35E-15 5.03E-15 5.36E-15 5.43E-15 1.60E-15 8.50E-15 7.89E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 5.81221E-15 kpt; spin; max resid(k); each band:
|
|
3.35E-15 2.97E-15 5.81E-15 2.01E-15 1.17E-15 4.04E-15 5.30E-15 4.45E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 7.83719E-15 kpt; spin; max resid(k); each band:
|
|
1.24E-15 1.85E-15 2.25E-15 6.06E-15 7.84E-15 1.57E-15 6.05E-15 5.75E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 5.01263E-15 kpt; spin; max resid(k); each band:
|
|
1.14E-15 1.06E-15 5.01E-15 1.99E-15 1.87E-15 1.67E-15 3.01E-15 2.26E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 1.35801E-14 kpt; spin; max resid(k); each band:
|
|
3.35E-15 3.33E-15 4.88E-15 3.02E-15 5.37E-15 1.84E-15 2.13E-15 1.36E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 6.44567E-15 kpt; spin; max resid(k); each band:
|
|
3.32E-15 1.34E-15 3.92E-15 2.79E-15 4.54E-15 1.61E-15 2.46E-15 6.45E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 3.84397E-15 kpt; spin; max resid(k); each band:
|
|
9.65E-16 1.17E-15 3.84E-15 2.24E-15 2.05E-15 2.26E-15 2.39E-15 3.09E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 4.93635E-15 kpt; spin; max resid(k); each band:
|
|
1.93E-15 1.46E-15 3.10E-15 1.96E-15 4.94E-15 2.22E-15 2.50E-15 1.97E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 5.66717E-15 kpt; spin; max resid(k); each band:
|
|
1.12E-15 1.55E-15 4.76E-15 5.32E-15 2.52E-15 5.67E-15 3.69E-15 4.88E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 4.66751E-15 kpt; spin; max resid(k); each band:
|
|
2.07E-15 8.43E-16 3.92E-15 2.56E-15 4.67E-15 2.69E-15 2.17E-15 1.98E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 5.49031E-15 kpt; spin; max resid(k); each band:
|
|
1.37E-15 1.38E-15 4.78E-15 4.37E-15 2.49E-15 5.49E-15 3.97E-15 4.75E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 3.86455E-15 kpt; spin; max resid(k); each band:
|
|
9.21E-16 1.30E-15 3.86E-15 2.24E-15 1.95E-15 2.35E-15 2.68E-15 3.11E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 4.60503E-15 kpt; spin; max resid(k); each band:
|
|
9.94E-16 1.26E-15 4.61E-15 1.99E-15 1.83E-15 1.67E-15 3.00E-15 2.63E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 9.78100E-15 kpt; spin; max resid(k); each band:
|
|
2.29E-15 3.49E-15 3.34E-15 3.56E-15 5.75E-15 1.89E-15 2.30E-15 9.78E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 8.75685E-15 kpt; spin; max resid(k); each band:
|
|
2.64E-15 1.11E-15 3.54E-15 2.45E-15 1.24E-15 1.37E-15 2.25E-15 8.76E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 1.23791E-14 kpt; spin; max resid(k); each band:
|
|
3.84E-16 1.27E-15 5.31E-15 6.64E-15 8.80E-15 1.24E-14 3.32E-15 2.44E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 7.76443E-15 kpt; spin; max resid(k); each band:
|
|
1.64E-15 1.52E-15 7.76E-15 2.53E-15 6.95E-15 6.71E-15 1.06E-15 1.28E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 5.30727E-15 kpt; spin; max resid(k); each band:
|
|
2.01E-15 2.55E-15 3.20E-15 2.21E-15 1.70E-15 3.00E-15 3.50E-15 5.31E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 6.98232E-15 kpt; spin; max resid(k); each band:
|
|
3.32E-15 8.15E-16 4.55E-15 6.98E-15 6.78E-15 1.37E-15 2.44E-15 1.52E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 4.98779E-15 kpt; spin; max resid(k); each band:
|
|
1.39E-15 4.38E-16 4.99E-15 2.17E-15 1.11E-15 1.79E-15 3.66E-15 3.23E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 1.39012E-14 kpt; spin; max resid(k); each band:
|
|
9.75E-16 2.58E-15 3.20E-15 1.98E-15 1.53E-15 5.05E-15 1.39E-14 4.22E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 1.29818E-14 kpt; spin; max resid(k); each band:
|
|
9.01E-16 2.49E-15 3.00E-15 3.39E-15 1.60E-15 4.90E-15 1.30E-14 4.37E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 6.72479E-15 kpt; spin; max resid(k); each band:
|
|
4.24E-16 1.37E-15 2.14E-15 6.72E-15 2.23E-15 5.79E-15 3.34E-15 1.65E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 2.39163E-15 kpt; spin; max resid(k); each band:
|
|
2.11E-15 2.39E-15 1.33E-15 2.07E-15 1.02E-15 1.54E-15 2.06E-15 1.95E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 7.76535E-15 kpt; spin; max resid(k); each band:
|
|
1.93E-15 6.06E-16 3.31E-15 5.06E-15 4.76E-15 7.77E-15 3.92E-15 4.92E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 2.68921E-15 kpt; spin; max resid(k); each band:
|
|
2.05E-15 2.69E-15 1.58E-15 1.94E-15 4.80E-16 1.58E-15 2.01E-15 1.64E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 5.18127E-15 kpt; spin; max resid(k); each band:
|
|
6.88E-16 1.68E-15 5.18E-15 3.02E-15 2.49E-15 3.98E-15 5.00E-15 3.75E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 6.00889E-15 kpt; spin; max resid(k); each band:
|
|
4.94E-16 1.32E-15 2.23E-15 6.01E-15 2.14E-15 8.95E-16 3.37E-15 1.38E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 6.34336E-15 kpt; spin; max resid(k); each band:
|
|
1.26E-15 4.06E-16 6.34E-15 2.11E-15 4.75E-15 1.89E-15 1.34E-15 3.21E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 8.33676E-15 kpt; spin; max resid(k); each band:
|
|
5.27E-15 1.68E-15 4.25E-15 2.49E-15 4.28E-15 1.54E-15 2.63E-15 8.34E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 6.01176E-15 kpt; spin; max resid(k); each band:
|
|
5.07E-15 1.66E-15 3.35E-15 2.65E-15 5.48E-15 1.50E-15 2.59E-15 6.01E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 9.94383E-15 kpt; spin; max resid(k); each band:
|
|
5.95E-16 1.05E-15 6.84E-15 1.90E-15 2.15E-15 2.53E-15 9.94E-15 8.75E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 7.42093E-15 kpt; spin; max resid(k); each band:
|
|
1.19E-15 1.92E-15 2.27E-15 5.72E-15 7.42E-15 1.68E-15 6.19E-15 5.95E-15
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.30280342E+01 eigvalue= 1.25701869E+00 local= -7.97031883E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -5.24359504E+01 Hartree= 1.50310161E+01 xc= -2.81389387E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.81380300E+00 enl0= 1.21356905E-01 enl1= -6.84465362E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.96403008E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 2.63000905E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -2.08392618E+00 frxc 2 = 9.07253996E-01
|
|
Resulting in :
|
|
2DEtotal= 0.1053928177E+02 Ha. Also 2DEtotal= 0.286788441897E+03 eV
|
|
(2DErelax= -2.9640300825E+01 Ha. 2DEnonrelax= 4.0179582596E+01 Ha)
|
|
( non-var. 2DEtotal : 1.0539280591E+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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 1 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 2 94
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 3 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 4 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 5 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 6 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 7 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 8 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 9 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 10 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 11 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 12 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 13 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 14 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 15 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 16 94
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 17 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 19 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 21 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 22 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 24 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 29 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 30 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 31 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 33 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 35 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 37 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 38 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 39 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 40 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 41 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 42 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 43 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 44 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 45 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 46 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 47 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 48 88
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 49 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 3.9289734345467 -1.544E+01 6.605E-02 3.053E+01
|
|
ETOT 2 3.5107623849416 -4.182E-01 2.630E-04 2.397E-01
|
|
ETOT 3 3.5087444013211 -2.018E-03 1.558E-06 1.975E-03
|
|
ETOT 4 3.5087263292878 -1.807E-05 2.592E-08 1.434E-05
|
|
ETOT 5 3.5087263071919 -2.210E-08 7.818E-11 1.348E-05
|
|
ETOT 6 3.5087262230578 -8.413E-08 5.577E-12 1.172E-07
|
|
ETOT 7 3.5087262223246 -7.332E-10 6.283E-14 1.912E-11
|
|
|
|
At SCF step 7 vres2 = 1.91E-11 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 6.2835E-14
|
|
0.0000 0.0000 0.0000 1 2.29866E-14 kpt; spin; max resid(k); each band:
|
|
8.13E-15 9.03E-15 5.89E-15 1.80E-14 2.30E-14 1.52E-14 2.13E-14 1.07E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 4.33177E-14 kpt; spin; max resid(k); each band:
|
|
7.44E-15 4.03E-15 4.51E-15 3.58E-14 4.31E-14 8.13E-15 2.56E-14 4.33E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 3.02529E-14 kpt; spin; max resid(k); each band:
|
|
2.32E-15 4.25E-15 2.41E-14 3.03E-14 6.99E-15 4.08E-15 2.21E-14 2.68E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 4.33868E-14 kpt; spin; max resid(k); each band:
|
|
7.16E-15 4.10E-15 5.01E-15 1.69E-14 4.34E-14 8.07E-15 2.44E-14 4.30E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 2.37682E-14 kpt; spin; max resid(k); each band:
|
|
1.70E-15 1.04E-14 6.30E-15 2.38E-14 1.11E-14 1.89E-14 1.85E-14 2.22E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 3.18130E-14 kpt; spin; max resid(k); each band:
|
|
9.18E-15 4.61E-15 9.37E-15 1.77E-14 1.05E-14 4.72E-15 3.18E-14 2.09E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 2.58330E-14 kpt; spin; max resid(k); each band:
|
|
9.24E-15 3.95E-15 1.01E-14 1.77E-14 8.41E-15 6.11E-15 2.58E-14 2.31E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 2.43085E-14 kpt; spin; max resid(k); each band:
|
|
2.56E-15 9.33E-15 8.24E-15 2.43E-14 1.48E-14 1.99E-14 1.63E-14 2.06E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 2.47456E-14 kpt; spin; max resid(k); each band:
|
|
7.39E-15 6.61E-15 1.73E-14 2.40E-14 1.53E-14 1.09E-14 9.82E-15 2.47E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 3.50049E-14 kpt; spin; max resid(k); each band:
|
|
8.51E-15 8.01E-15 9.15E-15 1.06E-14 1.21E-14 2.82E-15 3.50E-14 1.33E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 2.28167E-14 kpt; spin; max resid(k); each band:
|
|
9.11E-15 6.06E-15 2.28E-14 2.13E-14 1.52E-14 9.37E-15 8.40E-15 5.90E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 2.11720E-14 kpt; spin; max resid(k); each band:
|
|
6.92E-15 9.13E-15 8.09E-15 5.38E-15 1.43E-14 2.12E-14 6.66E-15 1.70E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 2.56431E-14 kpt; spin; max resid(k); each band:
|
|
4.64E-15 1.52E-14 9.61E-15 1.28E-14 1.87E-14 1.97E-14 1.66E-14 2.56E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 2.28063E-14 kpt; spin; max resid(k); each band:
|
|
5.74E-15 1.49E-14 5.79E-15 1.44E-14 2.25E-14 2.28E-14 1.20E-14 1.40E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 1.97643E-14 kpt; spin; max resid(k); each band:
|
|
1.36E-14 3.32E-15 2.90E-15 1.14E-14 1.22E-14 1.13E-14 1.52E-14 1.98E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 2.92860E-14 kpt; spin; max resid(k); each band:
|
|
1.39E-14 3.77E-15 7.37E-15 1.07E-14 7.81E-15 9.01E-15 3.71E-15 2.93E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 2.72227E-14 kpt; spin; max resid(k); each band:
|
|
3.32E-15 2.59E-15 2.72E-14 8.76E-15 2.00E-14 1.79E-14 5.91E-15 5.62E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 3.93634E-14 kpt; spin; max resid(k); each band:
|
|
1.45E-14 2.98E-15 1.49E-14 3.04E-14 2.88E-14 1.39E-14 3.94E-14 1.65E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 5.24773E-14 kpt; spin; max resid(k); each band:
|
|
1.34E-14 3.44E-14 2.20E-14 1.79E-14 4.99E-15 7.83E-15 3.21E-14 5.25E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 3.77669E-14 kpt; spin; max resid(k); each band:
|
|
1.28E-14 2.93E-15 1.42E-14 3.42E-14 3.04E-14 1.32E-14 3.78E-14 1.61E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 1.32887E-14 kpt; spin; max resid(k); each band:
|
|
5.87E-15 9.27E-15 1.17E-14 6.85E-15 4.34E-15 7.66E-15 1.33E-14 1.33E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 2.95119E-14 kpt; spin; max resid(k); each band:
|
|
1.09E-14 4.29E-15 1.01E-14 1.07E-14 2.73E-14 2.31E-14 2.95E-14 2.45E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 3.67664E-14 kpt; spin; max resid(k); each band:
|
|
1.34E-14 4.64E-15 1.11E-14 1.00E-14 2.43E-14 2.74E-14 3.68E-14 2.63E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 1.32328E-14 kpt; spin; max resid(k); each band:
|
|
4.46E-15 9.03E-15 1.20E-14 6.92E-15 6.50E-15 8.44E-15 1.19E-14 1.32E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 2.14393E-14 kpt; spin; max resid(k); each band:
|
|
6.28E-15 6.05E-15 8.75E-15 9.45E-15 2.14E-14 7.16E-15 7.62E-15 9.92E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 3.19460E-14 kpt; spin; max resid(k); each band:
|
|
8.28E-15 8.84E-15 1.06E-14 8.82E-15 2.15E-14 2.70E-14 3.19E-14 1.42E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 2.05464E-14 kpt; spin; max resid(k); each band:
|
|
5.58E-15 6.93E-15 9.20E-15 8.97E-15 2.05E-14 8.90E-15 5.86E-15 1.01E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 2.40724E-14 kpt; spin; max resid(k); each band:
|
|
7.26E-15 8.02E-15 9.35E-15 2.41E-14 8.28E-15 1.91E-14 1.17E-14 1.87E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 2.64172E-14 kpt; spin; max resid(k); each band:
|
|
8.51E-15 9.43E-15 1.57E-14 2.64E-14 5.28E-15 1.28E-14 1.63E-14 1.67E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 1.50026E-14 kpt; spin; max resid(k); each band:
|
|
7.86E-15 9.05E-15 1.50E-14 7.23E-15 7.53E-15 1.17E-14 1.37E-14 1.50E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 4.95285E-14 kpt; spin; max resid(k); each band:
|
|
1.76E-14 1.70E-14 9.01E-15 1.29E-14 1.03E-14 4.95E-14 1.02E-14 3.63E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 4.23501E-14 kpt; spin; max resid(k); each band:
|
|
2.14E-15 1.67E-14 1.22E-14 1.33E-14 1.36E-14 4.24E-14 8.70E-15 3.31E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 2.94665E-14 kpt; spin; max resid(k); each band:
|
|
5.29E-15 3.16E-15 1.95E-14 2.95E-14 8.81E-15 1.28E-14 1.96E-14 2.69E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 3.34621E-14 kpt; spin; max resid(k); each band:
|
|
6.27E-15 9.49E-15 1.11E-14 3.35E-14 1.57E-14 3.25E-14 1.57E-14 2.41E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 1.97640E-14 kpt; spin; max resid(k); each band:
|
|
1.02E-14 4.15E-15 1.40E-14 1.10E-14 1.98E-14 8.50E-15 9.76E-15 1.67E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 4.13949E-14 kpt; spin; max resid(k); each band:
|
|
1.39E-15 3.03E-15 4.14E-14 6.05E-15 3.31E-14 1.59E-14 1.48E-14 2.04E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 2.48169E-14 kpt; spin; max resid(k); each band:
|
|
8.04E-15 1.55E-14 6.40E-15 2.48E-14 7.74E-15 5.50E-15 2.03E-14 1.19E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 6.28347E-14 kpt; spin; max resid(k); each band:
|
|
7.78E-15 1.33E-14 1.24E-14 7.47E-15 1.59E-14 2.59E-14 6.28E-14 3.41E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 3.88506E-14 kpt; spin; max resid(k); each band:
|
|
7.53E-15 1.40E-14 1.17E-14 6.75E-15 1.65E-14 2.84E-14 1.26E-14 3.89E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 2.22734E-14 kpt; spin; max resid(k); each band:
|
|
1.60E-14 5.14E-15 2.23E-14 7.16E-15 2.03E-14 7.71E-15 1.32E-14 1.88E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 2.04592E-14 kpt; spin; max resid(k); each band:
|
|
7.86E-15 2.86E-15 9.45E-15 1.96E-15 7.58E-15 1.67E-14 2.05E-14 1.23E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 3.85745E-14 kpt; spin; max resid(k); each band:
|
|
7.07E-15 3.21E-15 1.37E-14 9.63E-15 3.86E-14 7.29E-15 2.49E-14 2.37E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 1.87231E-14 kpt; spin; max resid(k); each band:
|
|
7.99E-15 2.64E-15 8.16E-15 2.89E-15 1.11E-14 1.54E-14 1.87E-14 1.00E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 5.47364E-14 kpt; spin; max resid(k); each band:
|
|
1.83E-15 7.52E-15 2.16E-14 9.10E-15 1.46E-14 4.17E-14 5.47E-14 3.35E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 2.07424E-14 kpt; spin; max resid(k); each band:
|
|
1.67E-14 7.53E-15 1.93E-14 5.81E-15 1.03E-14 5.50E-15 5.58E-15 2.07E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 1.80416E-14 kpt; spin; max resid(k); each band:
|
|
8.30E-15 1.80E-14 7.35E-15 1.56E-14 7.95E-15 8.74E-15 1.79E-14 5.96E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 5.19523E-14 kpt; spin; max resid(k); each band:
|
|
3.16E-15 5.70E-15 9.71E-15 5.61E-15 3.47E-14 1.40E-14 5.20E-14 1.51E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 4.58419E-14 kpt; spin; max resid(k); each band:
|
|
2.74E-15 5.00E-15 1.08E-14 5.21E-15 2.25E-14 1.33E-14 4.58E-14 3.03E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 2.77027E-14 kpt; spin; max resid(k); each band:
|
|
3.75E-15 2.77E-15 2.77E-14 8.62E-15 2.04E-14 1.78E-14 5.89E-15 5.55E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 3.89130E-14 kpt; spin; max resid(k); each band:
|
|
1.50E-14 2.99E-15 1.49E-14 3.07E-14 2.89E-14 1.40E-14 3.89E-14 1.60E-14
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.09983701E+01 eigvalue= 1.07471719E+00 local= -4.67191359E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.50002275E+01 Hartree= 2.44916445E+00 xc= -1.40416249E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.09245137E+00 enl0= 1.12067052E-01 enl1= -6.71060556E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.58554167E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 5.41135294E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -2.01062825E+00 frxc 2 = 9.07253996E-01
|
|
Resulting in :
|
|
2DEtotal= 0.3508726222E+01 Ha. Also 2DEtotal= 0.954772960953E+02 eV
|
|
(2DErelax= -1.5855416724E+01 Ha. 2DEnonrelax= 1.9364142947E+01 Ha)
|
|
( non-var. 2DEtotal : 3.5087264248E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 40 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 11 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 13 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 15 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 16 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 17 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 20 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 21 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 23 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 25 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 26 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 27 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 28 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 29 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 30 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 31 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 33 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 34 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 35 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 36 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 37 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 38 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 39 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 40 91
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 1 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 2 94
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 3 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 4 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 5 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 6 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 7 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 8 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 9 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 10 90
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 11 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 13 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 15 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 16 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 18 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 20 91
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 21 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 22 88
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 23 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 24 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 25 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 26 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 27 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 28 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 29 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 30 89
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 31 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 33 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 34 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 35 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 36 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 37 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 38 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 39 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 40 91
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 40 by node 0
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 115.99902102156 4.447E+01 2.032E-01 1.716E+04
|
|
ETOT 2 91.818378195470 -2.418E+01 3.904E-02 1.121E+04
|
|
ETOT 3 27.211097695113 -6.461E+01 8.012E-03 8.261E+02
|
|
ETOT 4 22.053733531672 -5.157E+00 3.884E-04 2.581E-01
|
|
ETOT 5 22.052226501318 -1.507E-03 2.784E-07 1.218E-03
|
|
ETOT 6 22.052220799880 -5.701E-06 1.525E-09 7.623E-05
|
|
ETOT 7 22.052220388083 -4.118E-07 9.165E-11 2.713E-07
|
|
ETOT 8 22.052220387300 -7.830E-10 5.131E-13 1.119E-07
|
|
ETOT 9 22.052220386600 -7.000E-10 6.607E-14 3.647E-10
|
|
|
|
At SCF step 9 vres2 = 3.65E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 6.6072E-14
|
|
0.0000 0.0000 0.0000 1 3.66153E-14 kpt; spin; max resid(k); each band:
|
|
1.35E-16 8.86E-17 2.16E-15 8.47E-15 6.87E-15 3.66E-14 1.05E-14 9.46E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 2.37111E-14 kpt; spin; max resid(k); each band:
|
|
1.60E-16 4.54E-16 6.45E-15 1.19E-14 2.37E-14 3.66E-15 2.79E-15 1.17E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 3.35292E-14 kpt; spin; max resid(k); each band:
|
|
1.48E-15 1.41E-15 2.39E-14 9.57E-15 4.03E-15 1.12E-14 3.24E-15 3.35E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 2.37857E-14 kpt; spin; max resid(k); each band:
|
|
1.60E-16 4.52E-16 6.42E-15 1.19E-14 2.38E-14 3.68E-15 3.65E-15 7.83E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 2.35059E-14 kpt; spin; max resid(k); each band:
|
|
1.13E-16 7.10E-15 9.74E-15 2.35E-14 5.99E-15 1.33E-14 4.81E-15 1.49E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 1.61778E-14 kpt; spin; max resid(k); each band:
|
|
2.68E-16 2.95E-15 1.09E-14 8.49E-15 1.11E-14 6.27E-15 1.49E-14 1.62E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 1.62190E-14 kpt; spin; max resid(k); each band:
|
|
2.68E-16 2.96E-15 1.09E-14 8.45E-15 1.11E-14 6.29E-15 1.49E-14 1.62E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 2.36084E-14 kpt; spin; max resid(k); each band:
|
|
1.13E-16 7.08E-15 9.70E-15 2.36E-14 6.01E-15 1.33E-14 4.80E-15 1.49E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 1.97996E-14 kpt; spin; max resid(k); each band:
|
|
1.80E-16 4.84E-15 1.44E-14 2.45E-15 1.60E-14 8.57E-15 3.19E-15 1.98E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 4.51006E-14 kpt; spin; max resid(k); each band:
|
|
2.23E-16 1.55E-14 1.65E-14 3.73E-15 1.08E-14 5.28E-15 2.55E-14 4.51E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 1.97138E-14 kpt; spin; max resid(k); each band:
|
|
1.03E-15 8.86E-17 1.97E-14 4.29E-15 5.88E-15 6.68E-15 1.60E-14 1.60E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 3.26889E-14 kpt; spin; max resid(k); each band:
|
|
4.53E-16 1.52E-15 1.35E-14 1.57E-14 1.36E-14 2.54E-15 9.06E-15 3.27E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 2.24869E-14 kpt; spin; max resid(k); each band:
|
|
8.80E-15 9.26E-15 5.83E-15 5.22E-15 2.52E-15 1.14E-14 8.53E-15 2.25E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 2.96206E-14 kpt; spin; max resid(k); each band:
|
|
2.93E-16 3.41E-15 7.63E-15 1.45E-14 1.50E-14 3.60E-15 7.05E-15 2.96E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 1.47689E-14 kpt; spin; max resid(k); each band:
|
|
1.29E-16 1.32E-16 1.48E-14 5.87E-15 4.56E-15 4.43E-15 7.43E-15 6.19E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 1.80332E-14 kpt; spin; max resid(k); each band:
|
|
4.23E-16 2.18E-15 3.19E-15 9.75E-15 1.56E-14 5.39E-15 6.05E-15 1.80E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 2.13821E-14 kpt; spin; max resid(k); each band:
|
|
5.99E-16 3.18E-15 1.20E-14 8.51E-15 3.46E-15 4.42E-15 6.21E-15 2.14E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 1.05409E-14 kpt; spin; max resid(k); each band:
|
|
1.35E-16 2.19E-16 1.05E-14 5.60E-15 5.54E-15 5.05E-15 6.57E-15 6.61E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 1.49328E-14 kpt; spin; max resid(k); each band:
|
|
3.15E-16 2.56E-15 1.07E-14 3.30E-15 1.49E-14 4.52E-15 4.80E-15 3.61E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 1.95563E-14 kpt; spin; max resid(k); each band:
|
|
1.35E-16 2.82E-16 1.69E-14 1.88E-14 6.19E-15 1.96E-14 1.05E-14 1.44E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 3.11628E-14 kpt; spin; max resid(k); each band:
|
|
2.74E-16 6.49E-17 1.39E-14 1.50E-14 6.89E-15 6.19E-15 2.76E-14 3.12E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 2.16709E-14 kpt; spin; max resid(k); each band:
|
|
3.15E-16 2.01E-16 4.66E-15 2.17E-14 1.19E-14 1.62E-14 2.10E-14 1.35E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 6.60724E-14 kpt; spin; max resid(k); each band:
|
|
4.36E-15 6.26E-16 6.70E-15 6.63E-15 5.34E-15 2.99E-15 6.61E-14 1.39E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 2.42627E-14 kpt; spin; max resid(k); each band:
|
|
7.14E-16 1.61E-16 2.43E-14 3.61E-15 1.64E-14 1.20E-14 1.34E-15 2.20E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 1.31772E-14 kpt; spin; max resid(k); each band:
|
|
1.10E-16 1.65E-16 6.27E-15 1.01E-14 5.55E-15 1.32E-14 1.03E-14 7.62E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 4.29218E-14 kpt; spin; max resid(k); each band:
|
|
9.11E-15 5.74E-15 3.10E-15 8.39E-15 1.04E-14 4.64E-15 4.29E-14 3.40E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 4.29577E-14 kpt; spin; max resid(k); each band:
|
|
9.08E-15 5.72E-15 3.11E-15 8.93E-15 1.04E-14 4.64E-15 4.30E-14 3.22E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 1.43898E-14 kpt; spin; max resid(k); each band:
|
|
1.50E-16 1.19E-16 1.05E-14 6.19E-15 1.44E-14 4.76E-15 7.56E-15 9.83E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 9.89367E-15 kpt; spin; max resid(k); each band:
|
|
8.34E-15 7.74E-16 9.41E-15 2.80E-16 4.29E-15 6.19E-15 9.89E-15 3.03E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 3.27607E-14 kpt; spin; max resid(k); each band:
|
|
1.40E-16 2.02E-16 2.14E-15 5.42E-15 3.28E-14 7.21E-15 1.41E-14 6.50E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 1.95865E-14 kpt; spin; max resid(k); each band:
|
|
1.03E-15 8.89E-17 1.96E-14 4.31E-15 5.85E-15 6.72E-15 1.61E-14 1.61E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 3.23687E-14 kpt; spin; max resid(k); each band:
|
|
2.96E-16 3.43E-15 7.60E-15 1.44E-14 1.50E-14 3.59E-15 1.08E-14 3.24E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 -0.2500 1 2.07240E-14 kpt; spin; max resid(k); each band:
|
|
8.75E-15 9.25E-15 5.83E-15 5.24E-15 2.51E-15 1.14E-14 9.89E-15 2.07E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 -0.2500 1 2.96605E-14 kpt; spin; max resid(k); each band:
|
|
4.51E-16 1.52E-15 1.34E-14 1.57E-14 1.69E-14 2.55E-15 9.23E-15 2.97E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 -0.2500 1 1.05050E-14 kpt; spin; max resid(k); each band:
|
|
1.35E-16 2.20E-16 1.05E-14 5.59E-15 5.50E-15 5.04E-15 6.60E-15 6.59E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 -0.2500 1 2.14616E-14 kpt; spin; max resid(k); each band:
|
|
6.00E-16 3.21E-15 1.19E-14 8.48E-15 3.44E-15 4.41E-15 6.21E-15 2.15E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 -0.2500 1 1.81076E-14 kpt; spin; max resid(k); each band:
|
|
4.23E-16 2.18E-15 3.20E-15 9.79E-15 1.57E-14 5.41E-15 6.04E-15 1.81E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 -0.2500 1 1.46958E-14 kpt; spin; max resid(k); each band:
|
|
1.29E-16 1.32E-16 1.47E-14 5.89E-15 4.57E-15 4.42E-15 7.43E-15 6.14E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 -0.2500 1 1.48486E-14 kpt; spin; max resid(k); each band:
|
|
3.14E-16 2.53E-15 1.07E-14 3.30E-15 1.48E-14 4.51E-15 4.81E-15 3.59E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 -0.2500 1 1.95157E-14 kpt; spin; max resid(k); each band:
|
|
1.35E-16 2.82E-16 1.69E-14 1.88E-14 6.17E-15 1.95E-14 1.05E-14 1.43E-14
|
|
-1.00E-01-1.00E-01
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.18619255E+01 eigvalue= 2.96700920E+00 local= -1.70549195E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -8.19240029E+01 Hartree= 1.30060983E+01 xc= -2.99688308E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 6.03137175E+00 enl0= 3.11714580E-01 enl1= -1.70274824E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.94757410E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 3.29837567E+01 fr.nonlo= 6.80566547E+00 Ewald= 3.47115095E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -5.10456884E+00 frxc 2 = 2.13159845E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2205222039E+02 Ha. Also 2DEtotal= 0.600071433905E+03 eV
|
|
(2DErelax= -4.9475740952E+01 Ha. 2DEnonrelax= 7.1527961339E+01 Ha)
|
|
( non-var. 2DEtotal : 2.2052218689E+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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 1 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 2 94
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 3 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 4 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 5 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 6 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 7 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 8 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 9 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 10 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 11 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 12 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 13 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 14 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 15 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 16 94
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 17 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 19 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 21 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 22 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 24 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 29 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 30 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 31 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 33 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 35 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 37 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 38 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 39 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 40 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 41 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 42 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 43 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 44 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 45 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 46 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 47 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 48 88
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 49 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 290.94962699686 2.508E+02 1.276E-01 4.568E+04
|
|
ETOT 2 440.73732433125 1.498E+02 1.025E-01 6.839E+04
|
|
ETOT 3 10.926434550544 -4.298E+02 3.333E-02 6.601E+01
|
|
ETOT 4 10.540497074044 -3.859E-01 7.365E-05 2.036E-01
|
|
ETOT 5 10.539283785732 -1.213E-03 2.001E-07 2.885E-04
|
|
ETOT 6 10.539282003020 -1.783E-06 7.352E-10 6.650E-07
|
|
ETOT 7 10.539281998283 -4.737E-09 2.054E-12 1.449E-08
|
|
ETOT 8 10.539281998316 3.324E-11 3.349E-14 1.986E-08
|
|
ETOT 9 10.539281998192 -1.246E-10 8.266E-15 4.480E-11
|
|
|
|
At SCF step 9 vres2 = 4.48E-11 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 8.2660E-15
|
|
0.0000 0.0000 0.0000 1 6.31909E-15 kpt; spin; max resid(k); each band:
|
|
2.21E-16 1.26E-16 3.18E-16 1.26E-15 9.70E-16 6.32E-15 1.57E-15 1.61E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 4.11859E-15 kpt; spin; max resid(k); each band:
|
|
2.67E-17 7.82E-16 7.88E-16 1.69E-15 4.12E-15 6.68E-16 1.64E-15 1.14E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 4.08657E-15 kpt; spin; max resid(k); each band:
|
|
1.57E-15 1.95E-16 4.09E-15 1.51E-15 5.65E-16 1.76E-15 1.37E-15 3.60E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 4.40638E-15 kpt; spin; max resid(k); each band:
|
|
1.72E-16 1.12E-15 1.08E-15 1.50E-15 4.41E-15 3.12E-15 1.68E-15 1.13E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 4.22491E-15 kpt; spin; max resid(k); each band:
|
|
1.51E-16 9.30E-16 1.32E-15 4.22E-15 1.16E-15 2.53E-15 8.61E-16 2.22E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 2.92952E-15 kpt; spin; max resid(k); each band:
|
|
4.01E-17 4.78E-16 2.00E-15 1.15E-15 1.41E-15 1.04E-15 2.41E-15 2.93E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 2.68980E-15 kpt; spin; max resid(k); each band:
|
|
3.81E-17 4.69E-16 1.39E-15 1.33E-15 1.55E-15 1.00E-15 2.54E-15 2.69E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 3.85899E-15 kpt; spin; max resid(k); each band:
|
|
1.54E-16 9.96E-16 1.58E-15 3.86E-15 1.03E-15 2.54E-15 7.94E-16 2.16E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 3.64209E-15 kpt; spin; max resid(k); each band:
|
|
2.10E-17 6.90E-16 2.00E-15 4.09E-16 2.62E-15 1.19E-15 7.02E-16 3.64E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 6.55287E-15 kpt; spin; max resid(k); each band:
|
|
3.72E-17 2.47E-15 2.37E-15 5.72E-16 1.75E-15 9.27E-16 4.53E-15 6.55E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 2.88199E-15 kpt; spin; max resid(k); each band:
|
|
1.70E-16 7.94E-16 2.11E-15 4.06E-16 2.58E-15 1.22E-15 4.72E-16 2.88E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 6.76499E-15 kpt; spin; max resid(k); each band:
|
|
3.88E-17 2.57E-15 2.39E-15 5.43E-16 1.67E-15 9.27E-16 4.49E-15 6.76E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 3.82956E-15 kpt; spin; max resid(k); each band:
|
|
1.26E-16 1.09E-15 1.50E-15 3.83E-15 1.16E-15 2.45E-15 8.67E-16 1.88E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 4.17964E-15 kpt; spin; max resid(k); each band:
|
|
1.83E-17 9.94E-16 1.54E-15 4.18E-15 1.06E-15 2.57E-15 8.10E-16 2.33E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 2.97147E-15 kpt; spin; max resid(k); each band:
|
|
3.88E-17 4.96E-16 1.71E-15 1.08E-15 1.33E-15 1.04E-15 2.41E-15 2.97E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 2.66016E-15 kpt; spin; max resid(k); each band:
|
|
4.05E-17 4.77E-16 1.44E-15 1.34E-15 1.62E-15 9.67E-16 2.37E-15 2.66E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 3.90663E-15 kpt; spin; max resid(k); each band:
|
|
8.86E-17 1.61E-16 1.09E-15 3.91E-15 7.44E-16 1.04E-15 1.95E-15 2.20E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 7.95091E-15 kpt; spin; max resid(k); each band:
|
|
3.77E-17 4.28E-16 1.28E-15 2.00E-15 2.42E-15 5.30E-16 1.83E-15 7.95E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 2.92192E-15 kpt; spin; max resid(k); each band:
|
|
4.91E-16 2.67E-16 1.06E-15 1.08E-15 2.07E-16 2.92E-15 2.13E-15 1.64E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 5.13176E-15 kpt; spin; max resid(k); each band:
|
|
1.35E-16 6.00E-16 6.32E-16 1.50E-15 2.49E-15 5.97E-16 1.36E-15 5.13E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 3.65338E-15 kpt; spin; max resid(k); each band:
|
|
1.62E-16 1.53E-16 1.37E-15 8.80E-16 3.65E-15 5.62E-16 1.49E-15 5.52E-16
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 3.15306E-15 kpt; spin; max resid(k); each band:
|
|
7.93E-17 7.06E-16 6.19E-16 1.55E-15 2.76E-15 9.80E-16 3.15E-15 3.07E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 4.41481E-15 kpt; spin; max resid(k); each band:
|
|
1.04E-16 8.70E-16 2.03E-15 1.21E-15 2.62E-15 4.41E-15 8.60E-16 4.16E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 3.30941E-15 kpt; spin; max resid(k); each band:
|
|
1.35E-16 3.78E-17 6.20E-16 8.04E-16 3.31E-15 8.24E-16 1.47E-15 4.85E-16
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 2.22463E-15 kpt; spin; max resid(k); each band:
|
|
2.72E-16 1.98E-17 2.22E-15 6.63E-16 1.39E-15 2.75E-16 8.61E-16 1.57E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 2.96121E-15 kpt; spin; max resid(k); each band:
|
|
1.34E-17 2.82E-16 1.89E-15 2.96E-15 2.93E-15 2.46E-15 9.08E-16 1.40E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 2.33460E-15 kpt; spin; max resid(k); each band:
|
|
2.69E-17 1.72E-16 2.33E-15 1.38E-15 1.40E-15 3.00E-16 8.47E-16 1.68E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 3.07826E-15 kpt; spin; max resid(k); each band:
|
|
1.78E-17 3.18E-16 1.89E-15 2.87E-15 3.08E-15 2.49E-15 9.11E-16 1.39E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 3.15366E-15 kpt; spin; max resid(k); each band:
|
|
1.09E-16 3.94E-17 5.52E-16 8.01E-16 3.15E-15 8.73E-16 1.43E-15 5.58E-16
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 3.55959E-15 kpt; spin; max resid(k); each band:
|
|
1.25E-16 1.78E-16 2.63E-16 8.73E-16 3.56E-15 5.75E-16 1.50E-15 5.70E-16
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 3.13073E-15 kpt; spin; max resid(k); each band:
|
|
7.08E-17 7.00E-16 5.95E-16 1.19E-15 2.71E-15 1.08E-15 3.13E-15 2.84E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 4.38080E-15 kpt; spin; max resid(k); each band:
|
|
7.59E-17 8.69E-16 1.90E-15 1.43E-15 2.55E-15 4.38E-15 8.61E-16 3.60E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 4.42183E-15 kpt; spin; max resid(k); each band:
|
|
1.44E-16 5.31E-17 2.74E-15 2.58E-15 2.12E-15 2.34E-15 2.16E-15 4.42E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 2.94159E-15 kpt; spin; max resid(k); each band:
|
|
2.35E-17 2.42E-16 1.73E-15 2.94E-15 2.73E-15 2.83E-15 6.99E-16 7.29E-16
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 1.21509E-15 kpt; spin; max resid(k); each band:
|
|
8.15E-16 2.05E-16 1.11E-15 1.22E-15 9.51E-16 6.59E-16 8.98E-16 6.33E-16
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 3.82594E-15 kpt; spin; max resid(k); each band:
|
|
7.33E-17 2.50E-16 3.06E-15 1.03E-15 2.71E-15 2.47E-15 2.15E-16 3.83E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 2.97187E-15 kpt; spin; max resid(k); each band:
|
|
1.43E-16 1.51E-16 9.32E-16 2.97E-15 9.13E-16 6.16E-16 1.42E-15 5.55E-16
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 7.96894E-15 kpt; spin; max resid(k); each band:
|
|
1.06E-15 8.70E-16 9.26E-16 1.20E-15 2.34E-15 6.77E-16 7.97E-15 5.77E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 7.92889E-15 kpt; spin; max resid(k); each band:
|
|
1.50E-15 9.18E-16 8.93E-16 1.14E-15 2.02E-15 6.89E-16 7.93E-15 5.34E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 3.08553E-15 kpt; spin; max resid(k); each band:
|
|
2.06E-17 1.12E-16 2.57E-15 9.21E-16 3.09E-15 7.04E-16 5.70E-16 1.38E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 1.53181E-15 kpt; spin; max resid(k); each band:
|
|
9.41E-16 4.47E-17 1.10E-15 4.98E-16 5.91E-16 3.93E-16 1.53E-15 6.39E-16
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 4.18648E-15 kpt; spin; max resid(k); each band:
|
|
1.97E-16 2.23E-16 2.13E-15 1.60E-15 4.19E-15 1.86E-15 2.32E-15 1.47E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 1.55126E-15 kpt; spin; max resid(k); each band:
|
|
8.82E-16 4.60E-17 1.08E-15 5.22E-16 6.25E-16 4.62E-16 1.55E-15 4.92E-16
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 3.97583E-15 kpt; spin; max resid(k); each band:
|
|
2.16E-16 1.57E-16 1.68E-15 1.75E-15 2.18E-15 3.98E-15 1.49E-15 2.20E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 3.12452E-15 kpt; spin; max resid(k); each band:
|
|
1.83E-16 1.08E-16 2.45E-15 9.18E-16 3.12E-15 7.16E-16 5.80E-16 1.37E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 2.85917E-15 kpt; spin; max resid(k); each band:
|
|
1.44E-16 1.73E-16 9.27E-16 2.86E-15 9.19E-16 2.70E-15 1.44E-15 5.25E-16
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 8.26603E-15 kpt; spin; max resid(k); each band:
|
|
2.99E-16 6.24E-16 1.37E-15 7.29E-16 7.07E-16 2.37E-15 8.27E-15 2.06E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 5.63273E-15 kpt; spin; max resid(k); each band:
|
|
3.16E-16 8.30E-16 1.35E-15 6.68E-16 5.97E-16 1.98E-15 1.39E-15 5.63E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 5.17065E-15 kpt; spin; max resid(k); each band:
|
|
1.54E-16 9.90E-17 5.17E-15 4.74E-16 1.05E-15 8.34E-16 1.10E-15 1.24E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 3.44980E-15 kpt; spin; max resid(k); each band:
|
|
6.93E-17 2.81E-16 1.43E-15 2.55E-15 2.84E-15 5.40E-16 1.11E-15 3.45E-15
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.30280339E+01 eigvalue= 1.25701866E+00 local= -7.97031884E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -5.24359502E+01 Hartree= 1.50310161E+01 xc= -2.81389368E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.81380308E+00 enl0= 1.21356928E-01 enl1= -6.84465363E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.96403007E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 2.63000905E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -2.08392622E+00 frxc 2 = 9.07254158E-01
|
|
Resulting in :
|
|
2DEtotal= 0.1053928200E+02 Ha. Also 2DEtotal= 0.286788448062E+03 eV
|
|
(2DErelax= -2.9640300723E+01 Ha. 2DEnonrelax= 4.0179582722E+01 Ha)
|
|
( non-var. 2DEtotal : 1.0539280817E+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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 1 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 2 94
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 3 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 4 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 5 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 6 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 7 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 8 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 9 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 10 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 11 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 12 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 13 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 14 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 15 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 16 94
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 17 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 19 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 21 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 22 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 24 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 29 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 30 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 31 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 33 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 35 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 37 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 38 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 39 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 40 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 41 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 42 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 43 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 44 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 45 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 46 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 47 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 48 88
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 49 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 3.9289456823712 -1.544E+01 6.772E-02 3.053E+01
|
|
ETOT 2 3.5107607061366 -4.182E-01 2.630E-04 2.396E-01
|
|
ETOT 3 3.5087446255297 -2.016E-03 1.557E-06 1.975E-03
|
|
ETOT 4 3.5087265552960 -1.807E-05 3.839E-08 1.531E-05
|
|
ETOT 5 3.5087265387494 -1.655E-08 1.424E-10 1.533E-05
|
|
ETOT 6 3.5087264428941 -9.586E-08 6.370E-12 1.041E-07
|
|
ETOT 7 3.5087264422430 -6.511E-10 5.627E-14 1.671E-11
|
|
|
|
At SCF step 7 vres2 = 1.67E-11 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 5.6273E-14
|
|
0.0000 0.0000 0.0000 1 2.34130E-14 kpt; spin; max resid(k); each band:
|
|
7.67E-15 8.56E-15 5.66E-15 2.34E-14 2.27E-14 8.97E-15 2.29E-14 8.99E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 4.26238E-14 kpt; spin; max resid(k); each band:
|
|
6.89E-15 4.02E-15 4.51E-15 3.52E-14 3.96E-14 7.56E-15 2.15E-14 4.26E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 3.08766E-14 kpt; spin; max resid(k); each band:
|
|
2.15E-15 4.15E-15 2.27E-14 3.09E-14 6.92E-15 3.82E-15 2.02E-14 2.49E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 4.33886E-14 kpt; spin; max resid(k); each band:
|
|
6.60E-15 3.92E-15 4.64E-15 1.52E-14 4.34E-14 8.24E-15 2.34E-14 4.27E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 2.16355E-14 kpt; spin; max resid(k); each band:
|
|
4.45E-15 1.45E-14 9.95E-15 1.36E-14 1.84E-14 1.87E-14 1.64E-14 2.16E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 2.66451E-14 kpt; spin; max resid(k); each band:
|
|
1.36E-14 3.47E-15 8.00E-15 1.03E-14 7.48E-15 8.42E-15 1.89E-14 2.66E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 1.92988E-14 kpt; spin; max resid(k); each band:
|
|
1.30E-14 3.16E-15 2.95E-15 1.13E-14 1.10E-14 1.05E-14 1.48E-14 1.93E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 2.15844E-14 kpt; spin; max resid(k); each band:
|
|
5.02E-15 1.41E-14 6.13E-15 1.45E-14 2.16E-14 2.14E-14 1.24E-14 1.22E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 2.21468E-14 kpt; spin; max resid(k); each band:
|
|
7.46E-15 6.54E-15 1.70E-14 2.21E-14 1.43E-14 1.04E-14 8.91E-15 2.08E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 1.96385E-14 kpt; spin; max resid(k); each band:
|
|
6.81E-15 9.45E-15 7.27E-15 4.96E-15 1.36E-14 1.96E-14 6.47E-15 1.74E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 3.67593E-14 kpt; spin; max resid(k); each band:
|
|
9.12E-15 6.02E-15 2.13E-14 1.96E-14 1.38E-14 9.44E-15 7.75E-15 3.68E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 3.26136E-14 kpt; spin; max resid(k); each band:
|
|
8.52E-15 7.67E-15 9.87E-15 1.01E-14 1.24E-14 2.74E-15 3.26E-14 1.25E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 2.42315E-14 kpt; spin; max resid(k); each band:
|
|
1.83E-15 1.09E-14 5.57E-15 2.42E-14 1.01E-14 1.66E-14 1.75E-14 2.08E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 2.42790E-14 kpt; spin; max resid(k); each band:
|
|
2.72E-15 9.81E-15 7.62E-15 2.43E-14 1.30E-14 1.74E-14 1.61E-14 1.96E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 2.43252E-14 kpt; spin; max resid(k); each band:
|
|
8.97E-15 3.68E-15 9.78E-15 1.70E-14 7.36E-15 5.50E-15 2.43E-14 2.08E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 2.97162E-14 kpt; spin; max resid(k); each band:
|
|
8.63E-15 4.31E-15 9.09E-15 1.65E-14 1.02E-14 4.28E-15 2.97E-14 1.89E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 2.69377E-14 kpt; spin; max resid(k); each band:
|
|
3.17E-15 2.78E-15 2.69E-14 8.36E-15 2.01E-14 1.71E-14 5.66E-15 5.32E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 3.38731E-14 kpt; spin; max resid(k); each band:
|
|
1.41E-14 3.01E-15 1.50E-14 3.39E-14 3.08E-14 1.36E-14 3.25E-14 1.28E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 5.42127E-14 kpt; spin; max resid(k); each band:
|
|
1.28E-14 3.36E-14 2.57E-14 1.85E-14 5.18E-15 6.11E-15 3.13E-14 5.42E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 3.58438E-14 kpt; spin; max resid(k); each band:
|
|
1.39E-14 2.94E-15 1.45E-14 3.48E-14 2.98E-14 1.31E-14 3.58E-14 1.23E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 2.43839E-14 kpt; spin; max resid(k); each band:
|
|
8.54E-15 9.52E-15 1.66E-14 2.44E-14 4.93E-15 1.22E-14 1.52E-14 1.65E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 3.91601E-14 kpt; spin; max resid(k); each band:
|
|
2.16E-15 1.55E-14 1.30E-14 1.35E-14 1.27E-14 3.92E-14 8.12E-15 3.32E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 4.65975E-14 kpt; spin; max resid(k); each band:
|
|
1.73E-14 1.51E-14 9.23E-15 1.30E-14 9.72E-15 4.66E-14 9.45E-15 3.60E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 1.62656E-14 kpt; spin; max resid(k); each band:
|
|
7.77E-15 9.23E-15 1.63E-14 6.61E-15 7.00E-15 1.13E-14 1.31E-14 1.51E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 2.14724E-14 kpt; spin; max resid(k); each band:
|
|
6.06E-15 6.08E-15 8.29E-15 8.83E-15 2.15E-14 6.94E-15 7.06E-15 9.82E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 2.43788E-14 kpt; spin; max resid(k); each band:
|
|
7.26E-15 8.34E-15 9.12E-15 2.44E-14 7.68E-15 1.87E-14 1.07E-14 1.75E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 2.04744E-14 kpt; spin; max resid(k); each band:
|
|
5.49E-15 6.91E-15 8.81E-15 8.34E-15 2.05E-14 8.46E-15 5.49E-15 9.99E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 2.85679E-14 kpt; spin; max resid(k); each band:
|
|
8.30E-15 8.63E-15 1.11E-14 8.44E-15 1.94E-14 2.68E-14 2.86E-14 1.34E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 1.23583E-14 kpt; spin; max resid(k); each band:
|
|
6.29E-15 9.20E-15 1.16E-14 6.37E-15 4.13E-15 7.17E-15 1.23E-14 1.24E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 1.24251E-14 kpt; spin; max resid(k); each band:
|
|
4.62E-15 9.12E-15 1.24E-14 6.28E-15 5.79E-15 7.79E-15 1.13E-14 1.24E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 3.38321E-14 kpt; spin; max resid(k); each band:
|
|
1.33E-14 2.45E-14 1.09E-14 9.94E-15 2.26E-14 2.48E-14 3.38E-14 2.58E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 2.77367E-14 kpt; spin; max resid(k); each band:
|
|
1.03E-14 3.87E-15 9.98E-15 1.08E-14 2.60E-14 2.09E-14 2.77E-14 2.45E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 2.84836E-14 kpt; spin; max resid(k); each band:
|
|
2.73E-15 1.12E-14 2.85E-14 2.24E-14 1.68E-14 6.45E-15 8.18E-15 9.67E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 3.32101E-14 kpt; spin; max resid(k); each band:
|
|
1.34E-15 2.15E-15 3.01E-14 5.97E-15 3.32E-14 1.45E-14 1.42E-14 2.10E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 1.87075E-14 kpt; spin; max resid(k); each band:
|
|
1.71E-15 3.50E-15 1.87E-14 1.14E-14 8.42E-15 1.59E-14 1.56E-14 9.91E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 3.28680E-14 kpt; spin; max resid(k); each band:
|
|
1.24E-14 9.63E-15 8.34E-15 3.29E-14 1.45E-14 3.27E-14 1.55E-14 2.33E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 1.94899E-14 kpt; spin; max resid(k); each band:
|
|
1.69E-14 7.57E-15 1.84E-14 5.11E-15 1.12E-14 5.22E-15 5.63E-15 1.95E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 4.06421E-14 kpt; spin; max resid(k); each band:
|
|
2.54E-15 5.29E-15 1.11E-14 5.32E-15 2.08E-14 1.38E-14 4.06E-14 2.39E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 4.38808E-14 kpt; spin; max resid(k); each band:
|
|
2.78E-15 5.81E-15 9.91E-15 5.58E-15 3.20E-14 1.42E-14 4.39E-14 1.36E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 1.84342E-14 kpt; spin; max resid(k); each band:
|
|
7.91E-15 1.84E-14 6.68E-15 1.50E-14 7.36E-15 9.75E-15 1.71E-14 5.94E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 1.99116E-14 kpt; spin; max resid(k); each band:
|
|
1.78E-15 7.87E-15 1.85E-15 9.33E-15 1.99E-14 7.99E-15 1.21E-14 1.89E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 4.03521E-14 kpt; spin; max resid(k); each band:
|
|
1.78E-15 7.45E-15 2.05E-14 7.88E-15 1.39E-14 4.04E-14 5.24E-15 3.08E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 1.62222E-14 kpt; spin; max resid(k); each band:
|
|
1.58E-15 8.14E-15 1.32E-15 8.18E-15 1.56E-14 1.07E-14 1.26E-14 1.62E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 3.51638E-14 kpt; spin; max resid(k); each band:
|
|
7.17E-15 3.30E-15 1.22E-14 6.27E-15 3.52E-14 7.35E-15 2.32E-14 5.52E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 2.39422E-14 kpt; spin; max resid(k); each band:
|
|
8.25E-15 1.55E-14 5.89E-15 2.39E-14 7.42E-15 1.36E-15 1.87E-14 1.23E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 3.19816E-14 kpt; spin; max resid(k); each band:
|
|
1.67E-14 5.22E-15 2.13E-14 6.39E-15 3.20E-14 7.14E-15 1.40E-14 1.77E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 3.29431E-14 kpt; spin; max resid(k); each band:
|
|
1.04E-14 1.39E-14 1.12E-14 6.37E-15 1.48E-14 2.67E-14 1.17E-14 3.29E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 5.62725E-14 kpt; spin; max resid(k); each band:
|
|
8.88E-15 1.34E-14 1.21E-14 7.01E-15 1.39E-14 2.43E-14 5.63E-14 3.03E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 2.70719E-14 kpt; spin; max resid(k); each band:
|
|
3.53E-15 2.44E-15 2.71E-14 8.34E-15 2.00E-14 1.74E-14 5.69E-15 5.30E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 3.41695E-14 kpt; spin; max resid(k); each band:
|
|
1.46E-14 3.00E-15 1.50E-14 3.42E-14 3.06E-14 1.37E-14 3.24E-14 1.25E-14
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.09983699E+01 eigvalue= 1.07471718E+00 local= -4.67191375E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.50002274E+01 Hartree= 2.44916445E+00 xc= -1.40416234E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.09245137E+00 enl0= 1.12067035E-01 enl1= -6.71060552E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.58554166E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 5.41135294E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -2.01062827E+00 frxc 2 = 9.07254158E-01
|
|
Resulting in :
|
|
2DEtotal= 0.3508726442E+01 Ha. Also 2DEtotal= 0.954773020796E+02 eV
|
|
(2DErelax= -1.5855416650E+01 Ha. 2DEnonrelax= 1.9364143092E+01 Ha)
|
|
( non-var. 2DEtotal : 3.5087266418E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 3
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 40 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 11 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 13 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 15 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 16 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 17 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 20 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 21 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 23 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 25 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 26 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 27 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 28 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 29 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 30 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 31 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 33 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 34 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 35 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 36 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 37 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 38 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 39 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 40 91
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 1 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 2 94
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 3 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 4 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 5 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 6 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 7 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 8 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 9 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 10 90
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 11 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 13 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 15 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 16 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 18 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 20 91
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 21 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 22 88
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 23 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 24 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 25 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 26 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 27 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 28 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 29 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 30 89
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 31 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 33 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 34 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 35 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 36 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 37 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 38 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 39 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 40 91
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 40 by node 0
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 115.99602983559 4.447E+01 2.032E-01 1.716E+04
|
|
ETOT 2 91.813238697025 -2.418E+01 2.719E-02 1.121E+04
|
|
ETOT 3 27.211176928423 -6.460E+01 5.172E-03 8.261E+02
|
|
ETOT 4 22.053735562877 -5.157E+00 3.883E-04 2.579E-01
|
|
ETOT 5 22.052228566713 -1.507E-03 2.910E-07 1.228E-03
|
|
ETOT 6 22.052222822014 -5.745E-06 1.733E-09 7.704E-05
|
|
ETOT 7 22.052222406140 -4.159E-07 9.534E-11 2.926E-07
|
|
ETOT 8 22.052222405416 -7.240E-10 5.610E-13 1.420E-07
|
|
ETOT 9 22.052222404526 -8.895E-10 7.858E-14 3.365E-10
|
|
|
|
At SCF step 9 vres2 = 3.37E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 7.8578E-14
|
|
0.0000 0.0000 0.0000 1 4.59286E-14 kpt; spin; max resid(k); each band:
|
|
1.63E-16 1.11E-16 2.71E-15 9.92E-15 8.51E-15 4.59E-14 1.31E-14 1.19E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 2.96669E-14 kpt; spin; max resid(k); each band:
|
|
2.02E-16 8.00E-15 8.02E-15 1.23E-14 2.97E-14 4.59E-15 3.47E-15 1.42E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 3.83897E-14 kpt; spin; max resid(k); each band:
|
|
1.86E-15 1.75E-15 2.99E-14 1.19E-14 5.02E-15 1.39E-14 4.95E-15 3.84E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 2.96278E-14 kpt; spin; max resid(k); each band:
|
|
2.02E-16 8.03E-15 8.05E-15 1.23E-14 2.96E-14 4.58E-15 3.66E-15 9.36E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 2.94478E-14 kpt; spin; max resid(k); each band:
|
|
1.41E-16 8.84E-15 1.21E-14 2.94E-14 7.54E-15 1.67E-14 5.95E-15 1.87E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 2.03101E-14 kpt; spin; max resid(k); each band:
|
|
3.36E-16 3.69E-15 1.36E-14 1.07E-14 1.38E-14 7.85E-15 1.84E-14 2.03E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 2.02794E-14 kpt; spin; max resid(k); each band:
|
|
3.37E-16 3.68E-15 1.36E-14 1.07E-14 1.38E-14 7.84E-15 1.84E-14 2.03E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 2.93690E-14 kpt; spin; max resid(k); each band:
|
|
1.41E-16 8.86E-15 1.22E-14 2.94E-14 7.53E-15 1.67E-14 5.96E-15 1.87E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 2.31842E-14 kpt; spin; max resid(k); each band:
|
|
2.29E-16 6.03E-15 1.77E-14 3.06E-15 1.99E-14 1.07E-14 3.67E-15 2.32E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 5.56590E-14 kpt; spin; max resid(k); each band:
|
|
2.79E-16 1.93E-14 2.01E-14 4.69E-15 1.35E-14 6.61E-15 3.19E-14 5.57E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 2.62832E-14 kpt; spin; max resid(k); each band:
|
|
1.26E-15 1.06E-16 2.63E-14 4.88E-15 6.96E-15 7.47E-15 1.62E-14 1.82E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 4.00201E-14 kpt; spin; max resid(k); each band:
|
|
5.65E-16 1.76E-15 1.74E-14 2.04E-14 1.68E-14 3.20E-15 1.06E-14 4.00E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 2.33384E-14 kpt; spin; max resid(k); each band:
|
|
1.13E-14 1.17E-14 7.25E-15 6.32E-15 3.40E-15 1.38E-14 1.04E-14 2.33E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 3.64607E-14 kpt; spin; max resid(k); each band:
|
|
3.09E-16 3.96E-15 1.07E-14 1.89E-14 2.01E-14 4.46E-15 6.66E-15 3.65E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 1.90804E-14 kpt; spin; max resid(k); each band:
|
|
1.65E-16 1.73E-16 1.91E-14 7.31E-15 5.88E-15 5.67E-15 8.97E-15 8.53E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 2.09218E-14 kpt; spin; max resid(k); each band:
|
|
5.15E-16 2.61E-15 4.02E-15 1.19E-14 1.89E-14 6.59E-15 7.62E-15 2.09E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 2.44856E-14 kpt; spin; max resid(k); each band:
|
|
7.69E-16 3.81E-15 1.48E-14 1.05E-14 4.30E-15 5.34E-15 7.97E-15 2.45E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 1.42861E-14 kpt; spin; max resid(k); each band:
|
|
1.71E-16 2.76E-16 1.43E-14 6.99E-15 7.03E-15 6.57E-15 8.12E-15 8.55E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 1.99496E-14 kpt; spin; max resid(k); each band:
|
|
3.98E-16 3.56E-15 1.30E-14 4.29E-15 1.99E-14 5.74E-15 5.88E-15 4.71E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 2.54028E-14 kpt; spin; max resid(k); each band:
|
|
1.68E-16 3.57E-16 2.08E-14 2.35E-14 7.90E-15 2.54E-14 1.33E-14 1.88E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 4.73910E-14 kpt; spin; max resid(k); each band:
|
|
7.97E-17 1.11E-15 1.87E-14 1.69E-14 4.74E-14 7.62E-15 7.27E-15 5.45E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 2.97620E-14 kpt; spin; max resid(k); each band:
|
|
8.98E-16 2.01E-16 2.98E-14 4.51E-15 2.04E-14 1.48E-14 1.66E-15 2.59E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 7.85784E-14 kpt; spin; max resid(k); each band:
|
|
3.20E-15 7.35E-15 1.49E-14 6.59E-15 3.36E-15 6.97E-15 4.18E-15 7.86E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 2.89618E-14 kpt; spin; max resid(k); each band:
|
|
3.88E-16 2.52E-16 5.73E-15 2.67E-14 1.48E-14 2.02E-14 2.90E-14 1.68E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 1.80311E-14 kpt; spin; max resid(k); each band:
|
|
1.87E-16 1.47E-16 1.31E-14 7.73E-15 1.80E-14 5.95E-15 9.46E-15 1.22E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 5.68546E-14 kpt; spin; max resid(k); each band:
|
|
2.61E-15 5.05E-15 1.01E-14 6.30E-15 5.97E-15 1.32E-14 5.69E-14 1.43E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 1.42728E-14 kpt; spin; max resid(k); each band:
|
|
2.61E-15 5.07E-15 1.16E-14 6.29E-15 5.97E-15 1.32E-14 1.09E-14 1.43E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 1.64685E-14 kpt; spin; max resid(k); each band:
|
|
1.34E-16 2.05E-16 7.82E-15 1.26E-14 6.94E-15 1.65E-14 1.28E-14 9.53E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 1.16713E-14 kpt; spin; max resid(k); each band:
|
|
1.01E-15 1.11E-14 3.54E-16 1.17E-14 7.56E-15 5.75E-15 3.10E-15 1.06E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 3.61041E-14 kpt; spin; max resid(k); each band:
|
|
2.51E-16 1.84E-16 7.02E-15 2.59E-15 9.94E-15 3.61E-14 8.63E-15 1.73E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 2.26087E-14 kpt; spin; max resid(k); each band:
|
|
1.29E-15 1.12E-16 2.26E-14 5.80E-15 6.39E-15 9.05E-15 2.04E-14 2.03E-14
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 3.99239E-14 kpt; spin; max resid(k); each band:
|
|
4.17E-16 4.40E-15 8.88E-15 1.69E-14 2.06E-14 4.63E-15 1.29E-14 3.99E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 -0.2500 1 3.02702E-14 kpt; spin; max resid(k); each band:
|
|
1.01E-14 1.15E-14 7.30E-15 6.72E-15 2.90E-15 1.46E-14 1.10E-14 3.03E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 -0.2500 1 3.82990E-14 kpt; spin; max resid(k); each band:
|
|
5.42E-16 2.16E-15 1.55E-14 1.84E-14 2.05E-14 3.24E-15 1.14E-14 3.83E-14
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 -0.2500 1 1.24639E-14 kpt; spin; max resid(k); each band:
|
|
1.67E-16 2.69E-16 1.25E-14 6.99E-15 6.69E-15 6.08E-15 8.45E-15 7.67E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 -0.2500 1 2.41769E-14 kpt; spin; max resid(k); each band:
|
|
7.33E-16 4.11E-15 1.50E-14 1.10E-14 4.34E-15 5.70E-15 7.64E-15 2.42E-14
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 -0.2500 1 2.40643E-14 kpt; spin; max resid(k); each band:
|
|
5.45E-16 3.00E-15 1.66E-14 1.21E-14 1.97E-14 6.83E-15 7.51E-15 2.41E-14
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 -0.2500 1 1.72479E-14 kpt; spin; max resid(k); each band:
|
|
1.59E-16 1.62E-16 1.72E-14 7.36E-15 5.55E-15 5.44E-15 9.36E-15 7.24E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 -0.2500 1 1.66305E-14 kpt; spin; max resid(k); each band:
|
|
3.87E-16 2.75E-15 1.37E-14 6.22E-15 1.66E-14 5.52E-15 6.09E-15 4.28E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 -0.2500 1 2.34466E-14 kpt; spin; max resid(k); each band:
|
|
1.70E-16 2.67E-15 2.17E-14 2.34E-14 7.51E-15 2.34E-14 1.30E-14 1.67E-14
|
|
-1.00E-01-1.00E-01
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.18619255E+01 eigvalue= 2.96700921E+00 local= -1.70549194E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -8.19240030E+01 Hartree= 1.30060984E+01 xc= -2.99688311E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 6.03137178E+00 enl0= 3.11714577E-01 enl1= -1.70274824E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.94757409E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 3.29837567E+01 fr.nonlo= 6.80566547E+00 Ewald= 3.47115095E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -5.10456884E+00 frxc 2 = 2.13160045E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2205222240E+02 Ha. Also 2DEtotal= 0.600071488816E+03 eV
|
|
(2DErelax= -4.9475740933E+01 Ha. 2DEnonrelax= 7.1527963338E+01 Ha)
|
|
( non-var. 2DEtotal : 2.2052220656E+01 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- 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 10.5396370403 0.0000000000
|
|
1 1 2 1 -1.7543974889 0.0000411261
|
|
1 1 3 1 0.0000034861 0.0000008405
|
|
1 1 1 2 -0.0000010809 0.0000031113
|
|
1 1 2 2 0.0000000233 -0.0000021009
|
|
1 1 3 2 -8.2649211236 -0.0000120440
|
|
|
|
2 1 1 1 -1.7543709711 0.0000015593
|
|
2 1 2 1 3.5089037475 0.0000000000
|
|
2 1 3 1 -0.0000000000 0.0000000000
|
|
2 1 1 2 0.0000000037 -0.0000021239
|
|
2 1 2 2 0.0000000038 0.0000042429
|
|
2 1 3 2 0.0000097925 0.0000036364
|
|
|
|
3 1 1 1 0.0000000211 0.0000174250
|
|
3 1 2 1 0.0000000420 -0.0000000069
|
|
3 1 3 1 22.0529557329 0.0000000000
|
|
3 1 1 2 -8.2651610764 -0.0000098991
|
|
3 1 2 2 0.0000115026 0.0000078206
|
|
3 1 3 2 -0.0000010859 0.0000080047
|
|
|
|
1 2 1 1 -0.0000001574 -0.0000027327
|
|
1 2 2 1 -0.0000000283 0.0000021227
|
|
1 2 3 1 -8.2649211258 0.0000120347
|
|
1 2 1 2 10.5396372657 0.0000000000
|
|
1 2 2 2 -1.7543976529 -0.0000404261
|
|
1 2 3 2 0.0000028508 0.0000001313
|
|
|
|
2 2 1 1 -0.0000000009 0.0000021193
|
|
2 2 2 1 0.0000000036 -0.0000042435
|
|
2 2 3 1 0.0000097925 -0.0000036364
|
|
2 2 1 2 -1.7543710693 -0.0000015606
|
|
2 2 2 2 3.5089039645 0.0000000000
|
|
2 2 3 2 -0.0000000000 -0.0000000000
|
|
|
|
3 2 1 1 -8.2651611299 0.0000095032
|
|
3 2 2 1 0.0000113737 -0.0000094637
|
|
3 2 3 1 -0.0000013992 -0.0000084321
|
|
3 2 1 2 0.0000004450 -0.0000175425
|
|
3 2 2 2 -0.0000000411 -0.0000000150
|
|
3 2 3 2 22.0529577004 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 0.3389599349 0.0000000000
|
|
1 1 2 1 0.1305477609 0.0000015272
|
|
1 1 3 1 0.0000000706 0.0000000170
|
|
1 1 1 2 -0.0000000348 0.0000001001
|
|
1 1 2 2 -0.0000000192 -0.0000000203
|
|
1 1 3 2 -0.1673960702 -0.0000002439
|
|
|
|
2 1 1 1 0.1305487457 0.0000000579
|
|
2 1 2 1 0.1882215978 0.0000009152
|
|
2 1 3 1 0.0000000408 0.0000000098
|
|
2 1 1 2 -0.0000000199 -0.0000000211
|
|
2 1 2 2 -0.0000000108 0.0000001247
|
|
2 1 3 2 -0.0966459372 -0.0000000558
|
|
|
|
3 1 1 1 0.0000000004 0.0000003529
|
|
3 1 2 1 0.0000000012 0.0000002036
|
|
3 1 3 1 0.2812918721 0.0000000000
|
|
3 1 1 2 -0.1674009302 -0.0000002005
|
|
3 1 2 2 -0.0966487031 0.0000000671
|
|
3 1 3 2 -0.0000000139 0.0000001021
|
|
|
|
1 2 1 1 -0.0000000051 -0.0000000879
|
|
1 2 2 1 -0.0000000040 0.0000000281
|
|
1 2 3 1 -0.1673960703 0.0000002437
|
|
1 2 1 2 0.3389599422 0.0000000000
|
|
1 2 2 2 0.1305477590 -0.0000015013
|
|
1 2 3 2 0.0000000577 0.0000000027
|
|
|
|
2 2 1 1 -0.0000000030 0.0000000280
|
|
2 2 2 1 -0.0000000022 -0.0000001203
|
|
2 2 3 1 -0.0966459372 0.0000000557
|
|
2 2 1 2 0.1305487462 -0.0000000580
|
|
2 2 2 2 0.1882216039 -0.0000009002
|
|
2 2 3 2 0.0000000333 0.0000000015
|
|
|
|
3 2 1 1 -0.1674009313 0.0000001925
|
|
3 2 2 1 -0.0966487067 -0.0000001102
|
|
3 2 3 1 -0.0000000178 -0.0000001076
|
|
3 2 1 2 0.0000000090 -0.0000003553
|
|
3 2 2 2 0.0000000042 -0.0000002055
|
|
3 2 3 2 0.2812918972 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.50000
|
|
Phonon energies in Hartree :
|
|
1.137077E-03 1.137078E-03 1.281753E-03 1.281755E-03 2.515384E-03
|
|
2.515385E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 2.495595E+02 2.495598E+02 2.813123E+02 2.813127E+02 5.520629E+02
|
|
- 5.520632E+02
|
|
|
|
================================================================================
|
|
== DATASET 6 ==================================================================
|
|
- nproc = 1
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
|
|
R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
|
|
R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
|
|
Unit cell volume ucvol= 2.3843101E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 16
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.00513
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
|
|
- Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994
|
|
- 22.00000 4.00000 940714 znucl, zion, pspdat
|
|
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 66.67453488
|
|
--- l ekb(1:nproj) -->
|
|
1 0.915537
|
|
2 -8.015692
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 3
|
|
2) idir= 2 ipert= 3
|
|
3) idir= 3 ipert= 3
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k 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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -31.833371915694 -3.183E+01 6.567E-02 0.000E+00
|
|
ETOT 2 -31.833647010244 -2.751E-04 2.912E-05 0.000E+00
|
|
ETOT 3 -31.833647117943 -1.077E-07 3.238E-08 0.000E+00
|
|
ETOT 4 -31.833647118004 -6.080E-11 6.917E-11 0.000E+00
|
|
ETOT 5 -31.833647118004 -1.776E-14 7.656E-14 0.000E+00
|
|
ETOT 6 -31.833647118004 0.000E+00 9.909E-15 0.000E+00
|
|
|
|
At SCF step 6 max residual= 9.91E-15 < tolwfr= 1.00E-14 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 9.9093E-15
|
|
0.0000 0.0000 0.0000 1 9.43622E-15 kpt; spin; max resid(k); each band:
|
|
2.79E-16 2.89E-15 5.86E-16 3.72E-15 4.87E-15 9.34E-16 2.79E-15 9.44E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 9.90929E-15 kpt; spin; max resid(k); each band:
|
|
5.80E-15 9.91E-15 4.97E-15 9.87E-15 4.23E-15 3.13E-15 1.76E-15 8.42E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 7.29828E-15 kpt; spin; max resid(k); each band:
|
|
6.66E-15 1.19E-15 2.65E-16 1.50E-15 3.92E-15 6.30E-16 3.94E-15 7.30E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 9.90929E-15 kpt; spin; max resid(k); each band:
|
|
5.80E-15 9.91E-15 4.97E-15 9.87E-15 4.23E-15 3.13E-15 1.76E-15 8.42E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 5.41988E-15 kpt; spin; max resid(k); each band:
|
|
6.37E-16 5.42E-15 2.39E-15 3.44E-15 5.41E-15 4.50E-15 3.14E-15 5.41E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 4.55584E-15 kpt; spin; max resid(k); each band:
|
|
2.18E-15 2.42E-15 1.52E-15 4.16E-15 3.36E-15 2.23E-15 3.50E-15 4.56E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 4.55584E-15 kpt; spin; max resid(k); each band:
|
|
2.18E-15 2.42E-15 1.52E-15 3.84E-15 3.36E-15 1.88E-15 3.38E-15 4.56E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 5.41988E-15 kpt; spin; max resid(k); each band:
|
|
6.37E-16 5.42E-15 2.39E-15 3.44E-15 5.41E-15 4.50E-15 3.14E-15 5.41E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 8.71350E-15 kpt; spin; max resid(k); each band:
|
|
2.50E-15 6.42E-16 4.29E-15 3.95E-15 5.96E-15 8.71E-15 7.59E-15 1.57E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 7.91350E-15 kpt; spin; max resid(k); each band:
|
|
7.91E-15 4.93E-15 8.60E-16 1.46E-15 1.35E-15 1.86E-15 3.28E-15 3.79E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 8.71350E-15 kpt; spin; max resid(k); each band:
|
|
2.50E-15 6.42E-16 4.29E-15 3.95E-15 5.96E-15 8.71E-15 7.59E-15 1.57E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 7.91349E-15 kpt; spin; max resid(k); each band:
|
|
7.91E-15 4.93E-15 8.60E-16 1.46E-15 1.35E-15 1.86E-15 3.28E-15 3.79E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 5.41988E-15 kpt; spin; max resid(k); each band:
|
|
6.37E-16 5.42E-15 2.39E-15 3.44E-15 5.41E-15 4.50E-15 3.14E-15 5.41E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 5.41988E-15 kpt; spin; max resid(k); each band:
|
|
6.37E-16 5.42E-15 2.39E-15 3.44E-15 5.41E-15 4.50E-15 3.14E-15 5.41E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 4.55584E-15 kpt; spin; max resid(k); each band:
|
|
2.18E-15 2.42E-15 1.52E-15 3.84E-15 3.36E-15 1.88E-15 3.38E-15 4.56E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 4.55584E-15 kpt; spin; max resid(k); each band:
|
|
2.18E-15 2.42E-15 1.52E-15 4.16E-15 3.36E-15 2.23E-15 3.50E-15 4.56E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 9.50116E-15 kpt; spin; max resid(k); each band:
|
|
4.93E-15 4.24E-15 3.47E-15 1.14E-15 7.98E-16 3.38E-15 4.10E-15 9.50E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 9.61678E-15 kpt; spin; max resid(k); each band:
|
|
2.15E-15 3.18E-15 2.65E-15 1.55E-15 7.13E-15 3.02E-15 9.62E-15 2.70E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 7.35833E-15 kpt; spin; max resid(k); each band:
|
|
1.36E-15 3.84E-15 1.47E-15 2.97E-15 5.51E-15 7.36E-15 1.95E-15 1.60E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 9.61604E-15 kpt; spin; max resid(k); each band:
|
|
2.15E-15 3.18E-15 2.65E-15 1.55E-15 7.13E-15 3.02E-15 9.62E-15 2.70E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 5.69092E-15 kpt; spin; max resid(k); each band:
|
|
2.98E-15 5.32E-15 1.72E-15 5.69E-15 1.75E-15 3.75E-15 2.99E-15 2.32E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 6.96707E-15 kpt; spin; max resid(k); each band:
|
|
2.98E-15 1.37E-15 1.79E-15 5.97E-15 2.04E-15 3.95E-15 1.78E-15 6.97E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 6.96707E-15 kpt; spin; max resid(k); each band:
|
|
2.98E-15 1.37E-15 1.79E-15 5.97E-15 2.04E-15 3.95E-15 1.78E-15 6.97E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 5.69092E-15 kpt; spin; max resid(k); each band:
|
|
2.98E-15 5.32E-15 1.72E-15 5.69E-15 1.75E-15 3.75E-15 2.99E-15 2.32E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 7.36764E-15 kpt; spin; max resid(k); each band:
|
|
2.78E-15 2.77E-16 2.75E-15 1.62E-15 2.06E-15 5.35E-15 7.37E-15 6.13E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 8.65038E-15 kpt; spin; max resid(k); each band:
|
|
3.46E-15 6.52E-16 8.65E-15 7.21E-15 5.66E-15 7.26E-15 5.41E-15 9.06E-16
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 7.36764E-15 kpt; spin; max resid(k); each band:
|
|
2.78E-15 2.77E-16 2.75E-15 1.62E-15 2.06E-15 5.35E-15 7.37E-15 6.13E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 8.65038E-15 kpt; spin; max resid(k); each band:
|
|
3.46E-15 6.52E-16 8.65E-15 7.21E-15 5.66E-15 7.26E-15 5.41E-15 9.06E-16
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 5.69092E-15 kpt; spin; max resid(k); each band:
|
|
2.98E-15 5.32E-15 1.72E-15 5.69E-15 1.75E-15 3.75E-15 2.99E-15 2.32E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 5.69092E-15 kpt; spin; max resid(k); each band:
|
|
2.98E-15 5.32E-15 1.72E-15 5.69E-15 1.75E-15 3.75E-15 2.99E-15 2.32E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 6.96707E-15 kpt; spin; max resid(k); each band:
|
|
2.98E-15 1.37E-15 1.79E-15 5.97E-15 2.04E-15 3.95E-15 1.78E-15 6.97E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 6.96707E-15 kpt; spin; max resid(k); each band:
|
|
2.98E-15 1.37E-15 1.79E-15 5.97E-15 2.04E-15 3.95E-15 1.78E-15 6.97E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 8.39575E-15 kpt; spin; max resid(k); each band:
|
|
3.40E-15 6.60E-15 1.42E-15 1.40E-15 8.40E-15 6.98E-15 8.39E-15 6.98E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 3.11881E-15 kpt; spin; max resid(k); each band:
|
|
1.03E-15 1.03E-15 3.12E-15 3.12E-15 2.59E-15 2.59E-15 1.85E-15 1.83E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 9.90771E-15 kpt; spin; max resid(k); each band:
|
|
9.30E-16 9.30E-16 5.47E-15 5.47E-15 1.63E-15 1.63E-15 9.91E-15 9.91E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 3.11881E-15 kpt; spin; max resid(k); each band:
|
|
1.03E-15 1.03E-15 3.12E-15 3.12E-15 2.59E-15 2.59E-15 1.85E-15 1.83E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 7.16867E-15 kpt; spin; max resid(k); each band:
|
|
5.65E-16 5.65E-16 5.39E-15 5.39E-15 7.17E-15 7.17E-15 6.94E-15 6.94E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 6.21444E-15 kpt; spin; max resid(k); each band:
|
|
4.51E-16 4.51E-16 3.72E-15 3.72E-15 6.21E-15 6.21E-15 3.31E-15 3.31E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 6.21444E-15 kpt; spin; max resid(k); each band:
|
|
4.51E-16 4.51E-16 3.72E-15 3.72E-15 6.21E-15 6.21E-15 3.31E-15 3.31E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 7.16867E-15 kpt; spin; max resid(k); each band:
|
|
5.65E-16 5.65E-16 5.39E-15 5.39E-15 7.17E-15 7.17E-15 6.94E-15 6.94E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 8.36914E-15 kpt; spin; max resid(k); each band:
|
|
7.06E-16 7.06E-16 8.37E-15 8.37E-15 2.18E-15 2.18E-15 5.29E-15 5.29E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 8.56063E-15 kpt; spin; max resid(k); each band:
|
|
1.19E-15 1.19E-15 5.60E-16 5.60E-16 1.72E-15 1.72E-15 8.56E-15 8.56E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 8.36914E-15 kpt; spin; max resid(k); each band:
|
|
7.06E-16 7.06E-16 8.37E-15 8.37E-15 2.18E-15 2.18E-15 5.29E-15 5.29E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 8.56063E-15 kpt; spin; max resid(k); each band:
|
|
1.19E-15 1.19E-15 5.60E-16 5.60E-16 1.72E-15 1.72E-15 8.56E-15 8.56E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 7.16867E-15 kpt; spin; max resid(k); each band:
|
|
5.65E-16 5.65E-16 5.39E-15 5.39E-15 7.17E-15 7.17E-15 6.94E-15 6.94E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 7.16867E-15 kpt; spin; max resid(k); each band:
|
|
5.65E-16 5.65E-16 5.39E-15 5.39E-15 7.17E-15 7.17E-15 6.94E-15 6.94E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 6.21444E-15 kpt; spin; max resid(k); each band:
|
|
4.51E-16 4.51E-16 3.72E-15 3.72E-15 6.21E-15 6.21E-15 3.31E-15 3.31E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 6.21444E-15 kpt; spin; max resid(k); each band:
|
|
4.51E-16 4.51E-16 3.72E-15 3.72E-15 6.21E-15 6.21E-15 3.31E-15 3.31E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 9.50116E-15 kpt; spin; max resid(k); each band:
|
|
4.93E-15 4.24E-15 3.47E-15 1.14E-15 7.98E-16 3.38E-15 4.10E-15 9.50E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 9.61604E-15 kpt; spin; max resid(k); each band:
|
|
2.15E-15 3.18E-15 2.65E-15 1.55E-15 7.13E-15 3.02E-15 9.62E-15 2.70E-15
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : ek2= 2.7085768891E+01
|
|
f-sum rule ratio= 2.4303181812E+00
|
|
prteigrs : about to open file t90_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 2, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
0.45700 0.33344 0.35272 -1.01612 -0.65646 -1.08434 -0.21728 -0.40752
|
|
-0.33942 0.36179
|
|
kpt# 3, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000
|
|
kpt# 4, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.45700 -0.33344 -0.35272 1.01612 0.65646 1.08434 0.21728 0.40752
|
|
0.33942 -0.36179
|
|
kpt# 5, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.0000 (reduced coord)
|
|
0.22850 0.16672 0.17636 -0.50806 -0.32823 -0.54217 -0.10864 -0.20376
|
|
-0.16971 0.18090
|
|
kpt# 6, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.0000 (reduced coord)
|
|
0.62472 -0.26714 -0.53855 0.51536 0.21474 -0.49721 -0.58258 -0.36669
|
|
-0.49199 0.52816
|
|
kpt# 7, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.0000 (reduced coord)
|
|
-0.62472 0.26714 0.53855 -0.51536 -0.21474 0.49721 0.58258 0.36669
|
|
0.49199 -0.52816
|
|
kpt# 8, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.0000 (reduced coord)
|
|
-0.22850 -0.16672 -0.17636 0.50806 0.32823 0.54217 0.10864 0.20376
|
|
0.16971 -0.18090
|
|
kpt# 9, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.0000 (reduced coord)
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 -0.00000
|
|
kpt# 10, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.0000 (reduced coord)
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 11, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.0000 (reduced coord)
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 0.00000
|
|
kpt# 12, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 13, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
|
|
-0.22850 -0.16672 -0.17636 0.50806 0.32823 0.54217 0.10864 0.20376
|
|
0.16971 -0.18090
|
|
kpt# 14, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.0000 (reduced coord)
|
|
0.22850 0.16672 0.17636 -0.50806 -0.32823 -0.54217 -0.10864 -0.20376
|
|
-0.16971 0.18090
|
|
kpt# 15, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
|
|
0.62472 -0.26714 -0.53855 0.51536 0.21474 -0.49721 -0.58258 -0.36669
|
|
-0.49199 0.52816
|
|
kpt# 16, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
|
|
-0.62472 0.26714 0.53855 -0.51536 -0.21474 0.49721 0.58258 0.36669
|
|
0.49199 -0.52816
|
|
kpt# 17, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.2500 (reduced coord)
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000
|
|
kpt# 18, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.2500 (reduced coord)
|
|
0.45052 0.40186 0.04205 -0.78862 -0.94318 -0.41619 -0.21565 -0.27768
|
|
-0.20397 -0.35629
|
|
kpt# 19, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.2500 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 20, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.2500 (reduced coord)
|
|
-0.45052 -0.40186 -0.04205 0.78862 0.94318 0.41619 0.21565 0.27768
|
|
0.20397 0.35629
|
|
kpt# 21, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.2500 (reduced coord)
|
|
0.22526 0.20093 0.02103 -0.39431 -0.47159 -0.20810 -0.10783 -0.13884
|
|
-0.10199 -0.17814
|
|
kpt# 22, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.61642 0.48315 -0.53438 -0.38053 -0.39979 -0.51619 0.23292 -0.38083
|
|
-0.39924 0.49119
|
|
kpt# 23, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.2500 (reduced coord)
|
|
-0.61642 -0.48315 0.53438 0.38053 0.39979 0.51619 -0.23292 0.38083
|
|
0.39924 -0.49119
|
|
kpt# 24, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.22526 -0.20093 -0.02103 0.39431 0.47159 0.20810 0.10783 0.13884
|
|
0.10199 0.17814
|
|
kpt# 25, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.2500 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 26, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.2500 (reduced coord)
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 27, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.2500 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 28, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.2500 (reduced coord)
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 29, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.2500 (reduced coord)
|
|
-0.22526 -0.20093 -0.02103 0.39431 0.47159 0.20810 0.10783 0.13884
|
|
0.10199 0.17814
|
|
kpt# 30, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
0.22526 0.20093 0.02103 -0.39431 -0.47159 -0.20810 -0.10783 -0.13884
|
|
-0.10199 -0.17814
|
|
kpt# 31, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.2500 (reduced coord)
|
|
0.61642 0.48315 -0.53438 -0.38053 -0.39979 -0.51619 0.23292 -0.38083
|
|
-0.39924 0.49119
|
|
kpt# 32, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.61642 -0.48315 0.53438 0.38053 0.39979 0.51619 -0.23292 0.38083
|
|
0.39924 -0.49119
|
|
kpt# 33, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced coord)
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 34, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.5000 (reduced coord)
|
|
0.43280 0.43280 -0.86216 -0.86216 0.03065 0.03065 -0.22456 -0.22456
|
|
-0.41698 -0.41698
|
|
kpt# 35, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.5000 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 36, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.5000 (reduced coord)
|
|
-0.43280 -0.43280 0.86216 0.86216 -0.03065 -0.03065 0.22456 0.22456
|
|
0.41698 0.41698
|
|
kpt# 37, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.5000 (reduced coord)
|
|
0.21640 0.21640 -0.43108 -0.43108 0.01532 0.01532 -0.11228 -0.11228
|
|
-0.20849 -0.20849
|
|
kpt# 38, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.5000 (reduced coord)
|
|
0.58774 0.58774 -0.51051 -0.51051 -0.51925 -0.51925 0.44130 0.44130
|
|
-0.27587 -0.27587
|
|
kpt# 39, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.5000 (reduced coord)
|
|
-0.58774 -0.58774 0.51051 0.51051 0.51925 0.51925 -0.44130 -0.44130
|
|
0.27587 0.27587
|
|
kpt# 40, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.5000 (reduced coord)
|
|
-0.21640 -0.21640 0.43108 0.43108 -0.01532 -0.01532 0.11228 0.11228
|
|
0.20849 0.20849
|
|
kpt# 41, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 42, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.5000 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 43, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 44, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 45, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
|
|
-0.21640 -0.21640 0.43108 0.43108 -0.01532 -0.01532 0.11228 0.11228
|
|
0.20849 0.20849
|
|
kpt# 46, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.5000 (reduced coord)
|
|
0.21640 0.21640 -0.43108 -0.43108 0.01532 0.01532 -0.11228 -0.11228
|
|
-0.20849 -0.20849
|
|
kpt# 47, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.5000 (reduced coord)
|
|
0.58774 0.58774 -0.51051 -0.51051 -0.51925 -0.51925 0.44130 0.44130
|
|
-0.27587 -0.27587
|
|
kpt# 48, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.5000 (reduced coord)
|
|
-0.58774 -0.58774 0.51051 0.51051 0.51925 0.51925 -0.44130 -0.44130
|
|
0.27587 0.27587
|
|
kpt# 49, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000
|
|
kpt# 50, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 -0.2500 (reduced coord)
|
|
0.45052 0.40186 0.04205 -0.78862 -0.94318 -0.41619 -0.21565 -0.27768
|
|
-0.20397 -0.35629
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Eight components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.12168234E+00 eigvalue= 1.94258528E-01 local= -4.70848618E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -6.58270366E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.03955194E+01 enl0= -4.06964540E-01 enl1= 2.15974239E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.18336471E+01
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.3183364712E+02 Ha. Also 2DEtotal= -0.866237591392E+03 eV
|
|
( non-var. 2DEtotal : -3.1833647100E+01 Ha)
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k 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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -31.833371920299 -3.183E+01 6.567E-02 0.000E+00
|
|
ETOT 2 -31.833647014844 -2.751E-04 3.584E-05 0.000E+00
|
|
ETOT 3 -31.833647122547 -1.077E-07 4.293E-08 0.000E+00
|
|
ETOT 4 -31.833647122607 -6.077E-11 1.062E-10 0.000E+00
|
|
ETOT 5 -31.833647122608 -4.974E-14 1.269E-13 0.000E+00
|
|
ETOT 6 -31.833647122608 -1.421E-14 9.909E-15 0.000E+00
|
|
|
|
At SCF step 6 max residual= 9.91E-15 < tolwfr= 1.00E-14 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 9.9093E-15
|
|
0.0000 0.0000 0.0000 1 8.83276E-15 kpt; spin; max resid(k); each band:
|
|
1.06E-15 8.27E-15 5.76E-16 5.39E-15 1.79E-15 2.08E-15 8.83E-15 3.80E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 5.41988E-15 kpt; spin; max resid(k); each band:
|
|
6.37E-16 5.42E-15 2.39E-15 3.44E-15 5.41E-15 4.50E-15 3.14E-15 5.41E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 8.71350E-15 kpt; spin; max resid(k); each band:
|
|
2.50E-15 6.42E-16 4.29E-15 3.95E-15 5.96E-15 8.71E-15 7.59E-15 1.57E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 5.41988E-15 kpt; spin; max resid(k); each band:
|
|
6.37E-16 5.42E-15 2.39E-15 3.44E-15 5.41E-15 4.50E-15 3.14E-15 5.41E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 9.90929E-15 kpt; spin; max resid(k); each band:
|
|
5.80E-15 9.91E-15 4.97E-15 9.87E-15 4.23E-15 3.13E-15 1.76E-15 8.42E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 4.55584E-15 kpt; spin; max resid(k); each band:
|
|
2.18E-15 2.42E-15 1.52E-15 3.84E-15 3.36E-15 1.88E-15 3.38E-15 4.56E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 7.91349E-15 kpt; spin; max resid(k); each band:
|
|
7.91E-15 4.93E-15 8.60E-16 1.46E-15 1.35E-15 1.86E-15 3.28E-15 3.79E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 7.64996E-15 kpt; spin; max resid(k); each band:
|
|
6.37E-16 5.40E-15 2.39E-15 3.44E-15 5.41E-15 4.61E-15 3.14E-15 7.65E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 7.29828E-15 kpt; spin; max resid(k); each band:
|
|
6.66E-15 1.19E-15 2.65E-16 1.50E-15 3.92E-15 6.30E-16 3.93E-15 7.30E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 4.55584E-15 kpt; spin; max resid(k); each band:
|
|
2.18E-15 2.42E-15 1.52E-15 3.84E-15 3.36E-15 1.88E-15 3.38E-15 4.56E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 8.71350E-15 kpt; spin; max resid(k); each band:
|
|
2.50E-15 6.42E-16 4.22E-15 3.95E-15 5.96E-15 8.71E-15 7.59E-15 1.58E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 4.55584E-15 kpt; spin; max resid(k); each band:
|
|
2.18E-15 2.42E-15 1.52E-15 3.84E-15 3.36E-15 1.88E-15 3.38E-15 4.56E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 9.90929E-15 kpt; spin; max resid(k); each band:
|
|
5.80E-15 9.91E-15 4.97E-15 9.87E-15 4.23E-15 3.13E-15 1.76E-15 8.42E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 7.64996E-15 kpt; spin; max resid(k); each band:
|
|
6.37E-16 5.40E-15 2.39E-15 3.44E-15 5.41E-15 4.61E-15 3.14E-15 7.65E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 7.91350E-15 kpt; spin; max resid(k); each band:
|
|
7.91E-15 4.93E-15 8.60E-16 1.46E-15 1.35E-15 1.86E-15 3.28E-15 3.79E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 4.55584E-15 kpt; spin; max resid(k); each band:
|
|
2.18E-15 2.42E-15 1.52E-15 3.84E-15 3.36E-15 1.88E-15 3.38E-15 4.56E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 9.69885E-15 kpt; spin; max resid(k); each band:
|
|
3.39E-15 1.74E-15 4.11E-15 1.54E-15 3.91E-15 6.01E-16 9.70E-15 9.26E-16
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 5.69092E-15 kpt; spin; max resid(k); each band:
|
|
2.98E-15 5.32E-15 1.72E-15 5.69E-15 1.75E-15 3.75E-15 2.99E-15 2.32E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 7.36764E-15 kpt; spin; max resid(k); each band:
|
|
2.78E-15 2.77E-16 2.75E-15 1.62E-15 2.06E-15 5.35E-15 7.37E-15 6.13E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 5.69092E-15 kpt; spin; max resid(k); each band:
|
|
2.98E-15 5.32E-15 1.72E-15 5.69E-15 1.75E-15 3.75E-15 2.99E-15 2.32E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 9.61641E-15 kpt; spin; max resid(k); each band:
|
|
2.15E-15 3.18E-15 2.65E-15 1.55E-15 7.13E-15 3.02E-15 9.62E-15 2.70E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 6.96707E-15 kpt; spin; max resid(k); each band:
|
|
2.98E-15 1.37E-15 1.79E-15 5.97E-15 2.04E-15 3.95E-15 1.78E-15 6.97E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 8.65038E-15 kpt; spin; max resid(k); each band:
|
|
3.46E-15 6.52E-16 8.65E-15 7.21E-15 5.66E-15 7.26E-15 5.41E-15 9.06E-16
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 5.69092E-15 kpt; spin; max resid(k); each band:
|
|
2.98E-15 5.32E-15 1.72E-15 5.69E-15 1.75E-15 3.75E-15 2.99E-15 2.32E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 7.35833E-15 kpt; spin; max resid(k); each band:
|
|
1.36E-15 3.84E-15 1.47E-15 2.97E-15 5.51E-15 7.36E-15 1.95E-15 1.60E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 6.96707E-15 kpt; spin; max resid(k); each band:
|
|
2.98E-15 1.37E-15 1.79E-15 5.97E-15 2.04E-15 3.95E-15 1.78E-15 6.97E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 7.36764E-15 kpt; spin; max resid(k); each band:
|
|
2.78E-15 2.77E-16 2.75E-15 1.62E-15 2.06E-15 5.35E-15 7.37E-15 6.13E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 6.96707E-15 kpt; spin; max resid(k); each band:
|
|
2.98E-15 1.37E-15 1.79E-15 5.97E-15 2.04E-15 3.95E-15 1.78E-15 6.97E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 9.61641E-15 kpt; spin; max resid(k); each band:
|
|
2.15E-15 3.18E-15 2.65E-15 1.55E-15 7.13E-15 3.02E-15 9.62E-15 2.70E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 5.69092E-15 kpt; spin; max resid(k); each band:
|
|
2.98E-15 5.32E-15 1.72E-15 5.69E-15 1.75E-15 3.75E-15 2.99E-15 2.32E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 8.65038E-15 kpt; spin; max resid(k); each band:
|
|
3.46E-15 6.52E-16 8.65E-15 7.21E-15 5.66E-15 7.26E-15 5.41E-15 9.06E-16
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 6.96707E-15 kpt; spin; max resid(k); each band:
|
|
2.98E-15 1.37E-15 1.79E-15 5.97E-15 2.04E-15 3.95E-15 1.78E-15 6.97E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 7.27326E-15 kpt; spin; max resid(k); each band:
|
|
1.10E-15 1.10E-15 1.64E-15 1.48E-15 3.58E-15 7.27E-15 3.58E-15 4.11E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 7.16867E-15 kpt; spin; max resid(k); each band:
|
|
5.65E-16 5.65E-16 5.39E-15 5.39E-15 7.17E-15 7.17E-15 6.94E-15 6.94E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 8.36914E-15 kpt; spin; max resid(k); each band:
|
|
7.06E-16 7.06E-16 8.37E-15 8.37E-15 2.18E-15 2.18E-15 5.29E-15 5.29E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 7.16867E-15 kpt; spin; max resid(k); each band:
|
|
5.65E-16 5.65E-16 5.39E-15 5.39E-15 7.17E-15 7.17E-15 6.94E-15 6.94E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 3.11881E-15 kpt; spin; max resid(k); each band:
|
|
1.03E-15 1.03E-15 3.12E-15 3.12E-15 2.59E-15 2.59E-15 1.85E-15 1.83E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 6.21444E-15 kpt; spin; max resid(k); each band:
|
|
4.51E-16 4.51E-16 3.72E-15 3.72E-15 6.21E-15 6.21E-15 3.31E-15 3.31E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 8.56063E-15 kpt; spin; max resid(k); each band:
|
|
1.19E-15 1.19E-15 5.60E-16 5.60E-16 1.72E-15 1.72E-15 8.56E-15 8.56E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 7.16867E-15 kpt; spin; max resid(k); each band:
|
|
5.65E-16 5.65E-16 5.39E-15 5.39E-15 7.17E-15 7.17E-15 6.94E-15 6.94E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 9.90771E-15 kpt; spin; max resid(k); each band:
|
|
9.30E-16 9.30E-16 5.47E-15 5.47E-15 1.63E-15 1.63E-15 9.91E-15 9.91E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 6.21444E-15 kpt; spin; max resid(k); each band:
|
|
4.51E-16 4.51E-16 3.72E-15 3.72E-15 6.21E-15 6.21E-15 3.31E-15 3.31E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 8.36914E-15 kpt; spin; max resid(k); each band:
|
|
7.06E-16 7.06E-16 8.37E-15 8.37E-15 2.18E-15 2.18E-15 5.29E-15 5.29E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 6.21444E-15 kpt; spin; max resid(k); each band:
|
|
4.51E-16 4.51E-16 3.72E-15 3.72E-15 6.21E-15 6.21E-15 3.31E-15 3.31E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 3.11881E-15 kpt; spin; max resid(k); each band:
|
|
1.03E-15 1.03E-15 3.12E-15 3.12E-15 2.59E-15 2.59E-15 1.85E-15 1.83E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 7.16867E-15 kpt; spin; max resid(k); each band:
|
|
5.65E-16 5.65E-16 5.39E-15 5.39E-15 7.17E-15 7.17E-15 6.94E-15 6.94E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 8.56063E-15 kpt; spin; max resid(k); each band:
|
|
1.19E-15 1.19E-15 5.60E-16 5.60E-16 1.72E-15 1.72E-15 8.56E-15 8.56E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 6.21444E-15 kpt; spin; max resid(k); each band:
|
|
4.51E-16 4.51E-16 3.72E-15 3.72E-15 6.21E-15 6.21E-15 3.31E-15 3.31E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 9.69885E-15 kpt; spin; max resid(k); each band:
|
|
3.39E-15 1.74E-15 4.11E-15 1.54E-15 3.91E-15 6.01E-16 9.70E-15 9.26E-16
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 5.69092E-15 kpt; spin; max resid(k); each band:
|
|
2.98E-15 5.32E-15 1.72E-15 5.69E-15 1.75E-15 3.75E-15 2.99E-15 2.32E-15
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : ek2= 2.7085768891E+01
|
|
f-sum rule ratio= 2.4303181815E+00
|
|
prteigrs : about to open file t90_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 2, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
0.22850 0.16672 0.17636 -0.50806 -0.32823 -0.54217 -0.10864 -0.20376
|
|
-0.16971 0.18090
|
|
kpt# 3, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 4, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.22850 -0.16672 -0.17636 0.50806 0.32823 0.54217 0.10864 0.20376
|
|
0.16971 -0.18090
|
|
kpt# 5, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.0000 (reduced coord)
|
|
0.45700 0.33344 0.35272 -1.01612 -0.65646 -1.08434 -0.21728 -0.40752
|
|
-0.33942 0.36179
|
|
kpt# 6, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.0000 (reduced coord)
|
|
0.62472 -0.26714 -0.53855 0.51536 0.21474 -0.49721 -0.58258 -0.36669
|
|
-0.49199 0.52816
|
|
kpt# 7, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.0000 (reduced coord)
|
|
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 8, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.0000 (reduced coord)
|
|
0.22850 0.16672 0.17636 -0.50806 -0.32823 -0.54217 -0.10864 -0.20376
|
|
-0.16971 0.18090
|
|
kpt# 9, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.0000 (reduced coord)
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 10, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.62472 0.26714 0.53855 -0.51536 -0.21474 0.49721 0.58258 0.36669
|
|
0.49199 -0.52816
|
|
kpt# 11, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.0000 (reduced coord)
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 0.00000
|
|
kpt# 12, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
0.62472 -0.26714 -0.53855 0.51536 0.21474 -0.49721 -0.58258 -0.36669
|
|
-0.49199 0.52816
|
|
kpt# 13, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
|
|
-0.45700 -0.33344 -0.35272 1.01612 0.65646 1.08434 0.21728 0.40752
|
|
0.33942 -0.36179
|
|
kpt# 14, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.0000 (reduced coord)
|
|
-0.22850 -0.16672 -0.17636 0.50806 0.32823 0.54217 0.10864 0.20376
|
|
0.16971 -0.18090
|
|
kpt# 15, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
|
|
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 16, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
|
|
-0.62472 0.26714 0.53855 -0.51536 -0.21474 0.49721 0.58258 0.36669
|
|
0.49199 -0.52816
|
|
kpt# 17, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.2500 (reduced coord)
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000
|
|
kpt# 18, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.2500 (reduced coord)
|
|
0.22526 0.20093 0.02103 -0.39431 -0.47159 -0.20810 -0.10783 -0.13884
|
|
-0.10199 -0.17814
|
|
kpt# 19, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.2500 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 20, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.2500 (reduced coord)
|
|
-0.22526 -0.20093 -0.02103 0.39431 0.47159 0.20810 0.10783 0.13884
|
|
0.10199 0.17814
|
|
kpt# 21, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.2500 (reduced coord)
|
|
0.45052 0.40186 0.04205 -0.78862 -0.94318 -0.41619 -0.21565 -0.27768
|
|
-0.20397 -0.35629
|
|
kpt# 22, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.61642 0.48315 -0.53438 -0.38053 -0.39979 -0.51619 0.23292 -0.38083
|
|
-0.39924 0.49119
|
|
kpt# 23, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.2500 (reduced coord)
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 24, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
0.22526 0.20093 0.02103 -0.39431 -0.47159 -0.20810 -0.10783 -0.13884
|
|
-0.10199 -0.17814
|
|
kpt# 25, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.2500 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 26, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.2500 (reduced coord)
|
|
-0.61642 -0.48315 0.53438 0.38053 0.39979 0.51619 -0.23292 0.38083
|
|
0.39924 -0.49119
|
|
kpt# 27, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.2500 (reduced coord)
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 28, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.2500 (reduced coord)
|
|
0.61642 0.48315 -0.53438 -0.38053 -0.39979 -0.51619 0.23292 -0.38083
|
|
-0.39924 0.49119
|
|
kpt# 29, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.2500 (reduced coord)
|
|
-0.45052 -0.40186 -0.04205 0.78862 0.94318 0.41619 0.21565 0.27768
|
|
0.20397 0.35629
|
|
kpt# 30, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.22526 -0.20093 -0.02103 0.39431 0.47159 0.20810 0.10783 0.13884
|
|
0.10199 0.17814
|
|
kpt# 31, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.2500 (reduced coord)
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 32, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.61642 -0.48315 0.53438 0.38053 0.39979 0.51619 -0.23292 0.38083
|
|
0.39924 -0.49119
|
|
kpt# 33, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 34, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.5000 (reduced coord)
|
|
0.21640 0.21640 -0.43108 -0.43108 0.01532 0.01532 -0.11228 -0.11228
|
|
-0.20849 -0.20849
|
|
kpt# 35, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 36, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.5000 (reduced coord)
|
|
-0.21640 -0.21640 0.43108 0.43108 -0.01532 -0.01532 0.11228 0.11228
|
|
0.20849 0.20849
|
|
kpt# 37, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.5000 (reduced coord)
|
|
0.43280 0.43280 -0.86216 -0.86216 0.03065 0.03065 -0.22456 -0.22456
|
|
-0.41698 -0.41698
|
|
kpt# 38, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.5000 (reduced coord)
|
|
0.58774 0.58774 -0.51051 -0.51051 -0.51925 -0.51925 0.44130 0.44130
|
|
-0.27587 -0.27587
|
|
kpt# 39, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.5000 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 40, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.5000 (reduced coord)
|
|
0.21640 0.21640 -0.43108 -0.43108 0.01532 0.01532 -0.11228 -0.11228
|
|
-0.20849 -0.20849
|
|
kpt# 41, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 42, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.5000 (reduced coord)
|
|
-0.58774 -0.58774 0.51051 0.51051 0.51925 0.51925 -0.44130 -0.44130
|
|
0.27587 0.27587
|
|
kpt# 43, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 44, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.5000 (reduced coord)
|
|
0.58774 0.58774 -0.51051 -0.51051 -0.51925 -0.51925 0.44130 0.44130
|
|
-0.27587 -0.27587
|
|
kpt# 45, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
|
|
-0.43280 -0.43280 0.86216 0.86216 -0.03065 -0.03065 0.22456 0.22456
|
|
0.41698 0.41698
|
|
kpt# 46, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.5000 (reduced coord)
|
|
-0.21640 -0.21640 0.43108 0.43108 -0.01532 -0.01532 0.11228 0.11228
|
|
0.20849 0.20849
|
|
kpt# 47, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 48, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.5000 (reduced coord)
|
|
-0.58774 -0.58774 0.51051 0.51051 0.51925 0.51925 -0.44130 -0.44130
|
|
0.27587 0.27587
|
|
kpt# 49, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 0.00000
|
|
kpt# 50, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 -0.2500 (reduced coord)
|
|
0.22526 0.20093 0.02103 -0.39431 -0.47159 -0.20810 -0.10783 -0.13884
|
|
-0.10199 -0.17814
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Eight components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.12168231E+00 eigvalue= 1.94258526E-01 local= -4.70848608E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -6.58270366E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.03955194E+01 enl0= -4.06964534E-01 enl1= 2.15974239E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.18336471E+01
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.3183364712E+02 Ha. Also 2DEtotal= -0.866237591517E+03 eV
|
|
( non-var. 2DEtotal : -3.1833647104E+01 Ha)
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k 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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -10.018598552514 -1.002E+01 4.564E-03 0.000E+00
|
|
ETOT 2 -10.018662692245 -6.414E-05 6.295E-07 0.000E+00
|
|
ETOT 3 -10.018662708649 -1.640E-08 9.479E-10 0.000E+00
|
|
ETOT 4 -10.018662708659 -1.023E-11 9.003E-13 0.000E+00
|
|
ETOT 5 -10.018662708659 7.105E-15 9.971E-15 0.000E+00
|
|
|
|
At SCF step 5 max residual= 9.97E-15 < tolwfr= 1.00E-14 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -2.0000E-02; max= 9.9710E-15
|
|
0.0000 0.0000 0.0000 1 8.26836E-15 kpt; spin; max resid(k); each band:
|
|
3.32E-15 1.55E-15 2.50E-15 8.27E-15 7.29E-15 3.82E-17 2.95E-15 2.89E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 9.52317E-15 kpt; spin; max resid(k); each band:
|
|
9.39E-15 2.38E-15 4.53E-15 4.91E-16 4.29E-15 5.15E-15 5.96E-15 9.52E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 9.97097E-15 kpt; spin; max resid(k); each band:
|
|
4.79E-15 2.30E-15 6.45E-15 9.97E-15 4.42E-15 3.37E-16 1.28E-15 1.06E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 9.52317E-15 kpt; spin; max resid(k); each band:
|
|
9.39E-15 2.38E-15 4.53E-15 4.91E-16 4.29E-15 5.15E-15 5.96E-15 9.52E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 9.52318E-15 kpt; spin; max resid(k); each band:
|
|
9.39E-15 2.38E-15 4.53E-15 4.91E-16 4.29E-15 5.15E-15 5.96E-15 9.52E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 7.97724E-15 kpt; spin; max resid(k); each band:
|
|
3.29E-16 1.40E-15 3.61E-16 4.60E-16 2.27E-15 3.04E-15 1.78E-15 7.98E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 7.97724E-15 kpt; spin; max resid(k); each band:
|
|
3.29E-16 1.40E-15 3.61E-16 4.60E-16 2.27E-15 3.04E-15 1.78E-15 7.98E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 9.52318E-15 kpt; spin; max resid(k); each band:
|
|
9.39E-15 2.38E-15 4.53E-15 4.91E-16 4.29E-15 5.15E-15 5.96E-15 9.52E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 9.97065E-15 kpt; spin; max resid(k); each band:
|
|
4.79E-15 2.30E-15 6.45E-15 9.97E-15 4.42E-15 3.37E-16 1.28E-15 1.06E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 7.97724E-15 kpt; spin; max resid(k); each band:
|
|
3.29E-16 1.40E-15 3.61E-16 4.60E-16 2.27E-15 3.04E-15 1.78E-15 7.98E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 9.97065E-15 kpt; spin; max resid(k); each band:
|
|
4.79E-15 2.30E-15 6.45E-15 9.97E-15 4.42E-15 3.37E-16 1.28E-15 1.06E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 7.97724E-15 kpt; spin; max resid(k); each band:
|
|
3.29E-16 1.40E-15 3.61E-16 4.60E-16 2.27E-15 3.04E-15 1.78E-15 7.98E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 9.52318E-15 kpt; spin; max resid(k); each band:
|
|
9.39E-15 2.38E-15 4.53E-15 4.91E-16 4.29E-15 5.15E-15 5.96E-15 9.52E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 9.52318E-15 kpt; spin; max resid(k); each band:
|
|
9.39E-15 2.38E-15 4.53E-15 4.91E-16 4.29E-15 5.15E-15 5.96E-15 9.52E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 7.97724E-15 kpt; spin; max resid(k); each band:
|
|
3.29E-16 1.40E-15 3.61E-16 4.60E-16 2.27E-15 3.04E-15 1.78E-15 7.98E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 7.97724E-15 kpt; spin; max resid(k); each band:
|
|
3.29E-16 1.40E-15 3.61E-16 4.60E-16 2.27E-15 3.04E-15 1.78E-15 7.98E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 9.82382E-15 kpt; spin; max resid(k); each band:
|
|
6.15E-15 4.38E-16 2.00E-15 9.49E-15 3.46E-15 2.46E-15 9.82E-15 9.37E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 8.36105E-15 kpt; spin; max resid(k); each band:
|
|
2.11E-15 1.62E-15 1.34E-15 8.36E-15 3.44E-15 1.64E-15 7.18E-16 2.91E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 4.51786E-15 kpt; spin; max resid(k); each band:
|
|
1.13E-15 3.65E-15 1.41E-15 1.55E-16 4.06E-15 1.45E-15 2.23E-15 4.52E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 8.36105E-15 kpt; spin; max resid(k); each band:
|
|
2.11E-15 1.62E-15 1.34E-15 8.36E-15 3.44E-15 1.64E-15 7.18E-16 2.91E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 8.36105E-15 kpt; spin; max resid(k); each band:
|
|
2.11E-15 1.62E-15 1.34E-15 8.36E-15 3.44E-15 1.64E-15 7.18E-16 2.91E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 8.76805E-15 kpt; spin; max resid(k); each band:
|
|
6.60E-15 5.83E-16 2.68E-15 1.95E-15 2.75E-15 4.64E-15 2.69E-15 8.77E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 8.76805E-15 kpt; spin; max resid(k); each band:
|
|
6.60E-15 5.83E-16 2.68E-15 1.95E-15 2.75E-15 4.64E-15 2.69E-15 8.77E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 8.36105E-15 kpt; spin; max resid(k); each band:
|
|
2.11E-15 1.62E-15 1.34E-15 8.36E-15 3.44E-15 1.64E-15 7.18E-16 2.91E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 4.51786E-15 kpt; spin; max resid(k); each band:
|
|
1.13E-15 3.65E-15 1.41E-15 1.55E-16 4.06E-15 1.45E-15 2.23E-15 4.52E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 8.76805E-15 kpt; spin; max resid(k); each band:
|
|
6.60E-15 5.83E-16 2.68E-15 1.95E-15 2.75E-15 4.64E-15 2.69E-15 8.77E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 4.51786E-15 kpt; spin; max resid(k); each band:
|
|
1.13E-15 3.65E-15 1.41E-15 1.55E-16 4.06E-15 1.45E-15 2.23E-15 4.52E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 8.76805E-15 kpt; spin; max resid(k); each band:
|
|
6.60E-15 5.83E-16 2.68E-15 1.95E-15 2.75E-15 4.64E-15 2.69E-15 8.77E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 8.36105E-15 kpt; spin; max resid(k); each band:
|
|
2.11E-15 1.62E-15 1.34E-15 8.36E-15 3.44E-15 1.64E-15 7.18E-16 2.91E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 8.36105E-15 kpt; spin; max resid(k); each band:
|
|
2.11E-15 1.62E-15 1.34E-15 8.36E-15 3.44E-15 1.64E-15 7.18E-16 2.91E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 8.76805E-15 kpt; spin; max resid(k); each band:
|
|
6.60E-15 5.83E-16 2.68E-15 1.95E-15 2.75E-15 4.64E-15 2.69E-15 8.77E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 8.76805E-15 kpt; spin; max resid(k); each band:
|
|
6.60E-15 5.83E-16 2.68E-15 1.95E-15 2.75E-15 4.64E-15 2.69E-15 8.77E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 9.17528E-15 kpt; spin; max resid(k); each band:
|
|
9.01E-15 9.01E-15 7.65E-16 7.65E-16 8.21E-15 8.32E-15 9.18E-15 7.87E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 8.36200E-15 kpt; spin; max resid(k); each band:
|
|
1.11E-15 1.11E-15 1.14E-15 1.14E-15 4.29E-15 4.29E-15 8.36E-15 1.88E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 5.41800E-15 kpt; spin; max resid(k); each band:
|
|
5.42E-15 5.42E-15 1.86E-15 1.86E-15 3.00E-15 3.00E-15 8.78E-16 8.58E-16
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 8.36200E-15 kpt; spin; max resid(k); each band:
|
|
1.11E-15 1.11E-15 1.14E-15 1.14E-15 4.29E-15 4.29E-15 8.36E-15 1.88E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 8.36194E-15 kpt; spin; max resid(k); each band:
|
|
1.11E-15 1.11E-15 1.14E-15 1.14E-15 4.29E-15 4.29E-15 8.36E-15 1.88E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 2.28085E-15 kpt; spin; max resid(k); each band:
|
|
7.55E-16 7.55E-16 1.71E-15 1.71E-15 1.74E-15 1.74E-15 2.28E-15 2.28E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 2.28085E-15 kpt; spin; max resid(k); each band:
|
|
7.55E-16 7.55E-16 1.71E-15 1.71E-15 1.74E-15 1.74E-15 2.28E-15 2.28E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 8.36189E-15 kpt; spin; max resid(k); each band:
|
|
1.11E-15 1.11E-15 1.14E-15 1.14E-15 4.29E-15 4.29E-15 8.36E-15 1.88E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 5.41800E-15 kpt; spin; max resid(k); each band:
|
|
5.42E-15 5.42E-15 1.86E-15 1.86E-15 3.00E-15 3.00E-15 8.78E-16 8.58E-16
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 2.28085E-15 kpt; spin; max resid(k); each band:
|
|
7.55E-16 7.55E-16 1.71E-15 1.71E-15 1.74E-15 1.74E-15 2.28E-15 2.28E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 5.41800E-15 kpt; spin; max resid(k); each band:
|
|
5.42E-15 5.42E-15 1.86E-15 1.86E-15 3.00E-15 3.00E-15 8.78E-16 8.58E-16
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 2.28085E-15 kpt; spin; max resid(k); each band:
|
|
7.55E-16 7.55E-16 1.71E-15 1.71E-15 1.74E-15 1.74E-15 2.28E-15 2.28E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 8.36194E-15 kpt; spin; max resid(k); each band:
|
|
1.11E-15 1.11E-15 1.14E-15 1.14E-15 4.29E-15 4.29E-15 8.36E-15 1.88E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 8.36189E-15 kpt; spin; max resid(k); each band:
|
|
1.11E-15 1.11E-15 1.14E-15 1.14E-15 4.29E-15 4.29E-15 8.36E-15 1.88E-15
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 2.28085E-15 kpt; spin; max resid(k); each band:
|
|
7.55E-16 7.55E-16 1.71E-15 1.71E-15 1.74E-15 1.74E-15 2.28E-15 2.28E-15
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 2.28085E-15 kpt; spin; max resid(k); each band:
|
|
7.55E-16 7.55E-16 1.71E-15 1.71E-15 1.74E-15 1.74E-15 2.28E-15 2.28E-15
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 9.82377E-15 kpt; spin; max resid(k); each band:
|
|
6.15E-15 4.38E-16 2.00E-15 9.49E-15 3.46E-15 2.46E-15 9.82E-15 9.37E-15
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 8.36105E-15 kpt; spin; max resid(k); each band:
|
|
2.11E-15 1.62E-15 1.34E-15 8.36E-15 3.44E-15 1.64E-15 7.18E-16 2.91E-15
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : ek2= 8.0569393989E+00
|
|
f-sum rule ratio= 2.4595764385E+00
|
|
prteigrs : about to open file t90_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000
|
|
kpt# 2, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 3, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 0.00000
|
|
kpt# 4, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.0000 (reduced coord)
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 5, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.0000 (reduced coord)
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 6, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.0000 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 7, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.0000 (reduced coord)
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 8, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.0000 (reduced coord)
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 9, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.0000 (reduced coord)
|
|
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 10, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.0000 (reduced coord)
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 11, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.0000 (reduced coord)
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 -0.00000
|
|
kpt# 12, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 13, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 14, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.0000 (reduced coord)
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 15, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 16, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 17, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.2500 (reduced coord)
|
|
0.14075 -0.37768 0.54438 -0.60336 0.03675 0.03675 -0.07468 -0.07468
|
|
0.00650 0.00240
|
|
kpt# 18, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.2500 (reduced coord)
|
|
0.13449 -0.35838 0.42531 0.17925 -0.25282 -0.07417 0.07202 -0.19324
|
|
-0.25913 -0.06437
|
|
kpt# 19, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.2500 (reduced coord)
|
|
0.10690 0.12624 -0.30604 -0.31718 0.32552 0.42001 0.06641 -0.15140
|
|
-0.36901 0.24143
|
|
kpt# 20, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.2500 (reduced coord)
|
|
0.13449 -0.35838 0.42531 0.17925 -0.25282 -0.07417 0.07202 -0.19324
|
|
-0.25913 -0.06437
|
|
kpt# 21, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.2500 (reduced coord)
|
|
0.13449 -0.35838 0.42531 0.17925 -0.25282 -0.07417 0.07202 -0.19324
|
|
-0.25913 -0.06437
|
|
kpt# 22, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.12305 -0.29317 0.09617 0.08440 -0.19751 -0.25703 0.42798 0.46785
|
|
0.38802 -0.51724
|
|
kpt# 23, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.2500 (reduced coord)
|
|
0.12305 -0.29317 0.09617 0.08440 -0.19751 -0.25703 0.42798 0.46785
|
|
0.38802 -0.51724
|
|
kpt# 24, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
0.13449 -0.35838 0.42531 0.17925 -0.25282 -0.07417 0.07202 -0.19324
|
|
-0.25913 -0.06437
|
|
kpt# 25, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.2500 (reduced coord)
|
|
0.10690 0.12624 -0.30604 -0.31718 0.32552 0.42001 0.06641 -0.15140
|
|
-0.36901 0.24143
|
|
kpt# 26, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.2500 (reduced coord)
|
|
0.12305 -0.29317 0.09617 0.08440 -0.19751 -0.25703 0.42798 0.46785
|
|
0.38802 -0.51724
|
|
kpt# 27, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.2500 (reduced coord)
|
|
0.10690 0.12624 -0.30604 -0.31718 0.32552 0.42001 0.06641 -0.15140
|
|
-0.36901 0.24143
|
|
kpt# 28, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.2500 (reduced coord)
|
|
0.12305 -0.29317 0.09617 0.08440 -0.19751 -0.25703 0.42798 0.46785
|
|
0.38802 -0.51724
|
|
kpt# 29, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.2500 (reduced coord)
|
|
0.13449 -0.35838 0.42531 0.17925 -0.25282 -0.07417 0.07202 -0.19324
|
|
-0.25913 -0.06437
|
|
kpt# 30, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
0.13449 -0.35838 0.42531 0.17925 -0.25282 -0.07417 0.07202 -0.19324
|
|
-0.25913 -0.06437
|
|
kpt# 31, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.2500 (reduced coord)
|
|
0.12305 -0.29317 0.09617 0.08440 -0.19751 -0.25703 0.42798 0.46785
|
|
0.38802 -0.51724
|
|
kpt# 32, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
0.12305 -0.29317 0.09617 0.08440 -0.19751 -0.25703 0.42798 0.46785
|
|
0.38802 -0.51724
|
|
kpt# 33, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced coord)
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 34, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 35, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.5000 (reduced coord)
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 36, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.5000 (reduced coord)
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 37, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 38, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 39, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.5000 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 40, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.5000 (reduced coord)
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 41, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 42, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.5000 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 43, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 44, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 45, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 46, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 47, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 48, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.5000 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 49, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
|
|
-0.14075 0.37768 -0.54438 0.60336 -0.03675 -0.03675 0.07468 0.07468
|
|
-0.00650 -0.00240
|
|
kpt# 50, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 -0.2500 (reduced coord)
|
|
-0.13449 0.35838 -0.42531 -0.17925 0.25282 0.07417 -0.07202 0.19324
|
|
0.25913 0.06437
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Eight components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 7.53587244E-01 eigvalue= 6.64005753E-02 local= -1.92487807E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -1.98166583E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 9.52684244E+00 enl0= -1.35679759E-01 enl1= -2.20667091E-01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.00186627E+01
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1001866271E+02 Ha. Also 2DEtotal= -0.272621676729E+03 eV
|
|
( non-var. 2DEtotal : -1.0018662701E+01 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
respfn : d/dk was computed, but no 2DTE, so no DDB output.
|
|
|
|
================================================================================
|
|
== DATASET 7 ==================================================================
|
|
- nproc = 1
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
|
|
R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
|
|
R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
|
|
Unit cell volume ucvol= 2.3843101E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 16
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.00513
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 49
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 43
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 43
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 43
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 52
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 42
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 42
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 42
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 90.578 90.463
|
|
|
|
================================================================================
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -6.9237355200947 -6.924E+00 9.987E-15 3.623E-13
|
|
|
|
At SCF step 1 max residual= 9.99E-15 < tolwfr= 1.00E-14 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.56957436E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.56957436E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.12770258E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 2.7897E-14; max= 1.4120E-11
|
|
0.0000 0.0000 0.0000 1 1.41202E-11 kpt; spin; max resid(k); each band:
|
|
5.02E-16 2.28E-15 2.21E-15 2.33E-15 3.49E-15 1.57E-15 6.01E-15 3.91E-15
|
|
1.41E-11 7.99E-15
|
|
0.2500 0.0000 0.0000 1 8.69154E-15 kpt; spin; max resid(k); each band:
|
|
1.93E-15 1.73E-15 1.59E-15 2.26E-15 3.23E-15 8.26E-15 9.32E-16 3.28E-15
|
|
1.74E-15 8.69E-15
|
|
0.5000 0.0000 0.0000 1 9.03798E-15 kpt; spin; max resid(k); each band:
|
|
9.04E-15 1.78E-15 3.30E-16 1.48E-15 5.42E-16 1.98E-15 3.18E-15 6.78E-15
|
|
2.05E-15 3.28E-15
|
|
-0.2500 0.0000 0.0000 1 8.70356E-15 kpt; spin; max resid(k); each band:
|
|
1.93E-15 1.73E-15 1.60E-15 2.27E-15 3.24E-15 8.26E-15 9.35E-16 3.28E-15
|
|
1.75E-15 8.70E-15
|
|
0.0000 0.2500 0.0000 1 8.70377E-15 kpt; spin; max resid(k); each band:
|
|
1.93E-15 1.73E-15 1.60E-15 2.27E-15 3.24E-15 8.26E-15 9.36E-16 3.28E-15
|
|
1.75E-15 8.70E-15
|
|
0.2500 0.2500 0.0000 1 9.48614E-15 kpt; spin; max resid(k); each band:
|
|
9.74E-16 9.49E-15 1.18E-15 6.48E-16 1.05E-15 1.42E-15 5.52E-15 8.68E-16
|
|
9.29E-15 7.75E-15
|
|
0.5000 0.2500 0.0000 1 9.48602E-15 kpt; spin; max resid(k); each band:
|
|
9.74E-16 9.49E-15 1.18E-15 6.48E-16 1.05E-15 1.42E-15 5.52E-15 8.68E-16
|
|
9.29E-15 7.75E-15
|
|
-0.2500 0.2500 0.0000 1 8.69195E-15 kpt; spin; max resid(k); each band:
|
|
1.93E-15 1.73E-15 1.59E-15 2.26E-15 3.23E-15 8.26E-15 9.32E-16 3.28E-15
|
|
1.74E-15 8.69E-15
|
|
0.0000 0.5000 0.0000 1 9.02233E-15 kpt; spin; max resid(k); each band:
|
|
9.02E-15 1.80E-15 3.30E-16 1.48E-15 5.43E-16 1.99E-15 3.18E-15 6.78E-15
|
|
2.06E-15 3.28E-15
|
|
0.2500 0.5000 0.0000 1 9.48921E-15 kpt; spin; max resid(k); each band:
|
|
9.75E-16 9.49E-15 1.19E-15 6.48E-16 1.06E-15 1.42E-15 5.52E-15 8.75E-16
|
|
9.29E-15 7.75E-15
|
|
0.5000 0.5000 0.0000 1 9.02232E-15 kpt; spin; max resid(k); each band:
|
|
9.02E-15 1.80E-15 3.30E-16 1.48E-15 5.43E-16 1.99E-15 3.18E-15 6.78E-15
|
|
2.06E-15 3.28E-15
|
|
-0.2500 0.5000 0.0000 1 9.48614E-15 kpt; spin; max resid(k); each band:
|
|
9.74E-16 9.49E-15 1.18E-15 6.48E-16 1.05E-15 1.42E-15 5.52E-15 8.68E-16
|
|
9.29E-15 7.75E-15
|
|
0.0000 -0.2500 0.0000 1 8.69175E-15 kpt; spin; max resid(k); each band:
|
|
1.93E-15 1.73E-15 1.59E-15 2.26E-15 3.23E-15 8.26E-15 9.32E-16 3.28E-15
|
|
1.74E-15 8.69E-15
|
|
0.2500 -0.2500 0.0000 1 8.70396E-15 kpt; spin; max resid(k); each band:
|
|
1.93E-15 1.73E-15 1.60E-15 2.27E-15 3.24E-15 8.26E-15 9.35E-16 3.28E-15
|
|
1.75E-15 8.70E-15
|
|
0.5000 -0.2500 0.0000 1 9.48910E-15 kpt; spin; max resid(k); each band:
|
|
9.75E-16 9.49E-15 1.19E-15 6.48E-16 1.06E-15 1.42E-15 5.52E-15 8.75E-16
|
|
9.29E-15 7.75E-15
|
|
-0.2500 -0.2500 0.0000 1 9.48921E-15 kpt; spin; max resid(k); each band:
|
|
9.75E-16 9.49E-15 1.19E-15 6.48E-16 1.06E-15 1.42E-15 5.52E-15 8.75E-16
|
|
9.29E-15 7.75E-15
|
|
0.0000 0.0000 0.2500 1 8.87318E-13 kpt; spin; max resid(k); each band:
|
|
5.38E-16 1.57E-15 1.29E-15 5.80E-16 9.59E-16 8.85E-16 5.02E-15 4.87E-15
|
|
2.63E-15 8.87E-13
|
|
0.2500 0.0000 0.2500 1 9.98299E-15 kpt; spin; max resid(k); each band:
|
|
1.36E-15 9.44E-16 1.33E-15 2.77E-15 1.74E-15 3.18E-15 9.98E-15 9.36E-15
|
|
3.34E-15 4.93E-15
|
|
0.5000 0.0000 0.2500 1 8.94033E-15 kpt; spin; max resid(k); each band:
|
|
2.01E-15 7.82E-15 4.57E-15 8.94E-15 1.08E-15 8.97E-16 8.52E-16 3.05E-15
|
|
2.43E-15 3.80E-15
|
|
-0.2500 0.0000 0.2500 1 9.98708E-15 kpt; spin; max resid(k); each band:
|
|
1.37E-15 9.48E-16 1.34E-15 2.78E-15 1.74E-15 3.18E-15 9.99E-15 9.36E-15
|
|
3.35E-15 4.93E-15
|
|
0.0000 0.2500 0.2500 1 9.98714E-15 kpt; spin; max resid(k); each band:
|
|
1.37E-15 9.48E-16 1.34E-15 2.78E-15 1.74E-15 3.18E-15 9.99E-15 9.36E-15
|
|
3.35E-15 4.93E-15
|
|
0.2500 0.2500 0.2500 1 9.93159E-15 kpt; spin; max resid(k); each band:
|
|
1.16E-15 1.68E-15 1.23E-15 8.80E-16 5.20E-15 6.26E-15 8.43E-16 1.03E-15
|
|
9.93E-15 4.65E-15
|
|
0.5000 0.2500 0.2500 1 9.93757E-15 kpt; spin; max resid(k); each band:
|
|
1.16E-15 1.68E-15 1.23E-15 8.82E-16 5.20E-15 6.26E-15 8.47E-16 1.04E-15
|
|
9.94E-15 4.66E-15
|
|
-0.2500 0.2500 0.2500 1 9.98299E-15 kpt; spin; max resid(k); each band:
|
|
1.36E-15 9.44E-16 1.33E-15 2.77E-15 1.74E-15 3.18E-15 9.98E-15 9.36E-15
|
|
3.34E-15 4.93E-15
|
|
0.0000 0.5000 0.2500 1 8.94482E-15 kpt; spin; max resid(k); each band:
|
|
2.01E-15 7.82E-15 4.57E-15 8.94E-15 1.09E-15 8.99E-16 8.52E-16 3.05E-15
|
|
2.43E-15 3.81E-15
|
|
0.2500 0.5000 0.2500 1 9.93159E-15 kpt; spin; max resid(k); each band:
|
|
1.16E-15 1.68E-15 1.23E-15 8.80E-16 5.20E-15 6.26E-15 8.43E-16 1.03E-15
|
|
9.93E-15 4.65E-15
|
|
0.5000 0.5000 0.2500 1 8.94485E-15 kpt; spin; max resid(k); each band:
|
|
2.01E-15 7.82E-15 4.57E-15 8.94E-15 1.09E-15 8.99E-16 8.52E-16 3.05E-15
|
|
2.43E-15 3.81E-15
|
|
-0.2500 0.5000 0.2500 1 9.93159E-15 kpt; spin; max resid(k); each band:
|
|
1.16E-15 1.68E-15 1.23E-15 8.80E-16 5.20E-15 6.26E-15 8.43E-16 1.03E-15
|
|
9.93E-15 4.65E-15
|
|
0.0000 -0.2500 0.2500 1 9.98308E-15 kpt; spin; max resid(k); each band:
|
|
1.36E-15 9.44E-16 1.33E-15 2.77E-15 1.74E-15 3.18E-15 9.98E-15 9.36E-15
|
|
3.34E-15 4.93E-15
|
|
0.2500 -0.2500 0.2500 1 9.98708E-15 kpt; spin; max resid(k); each band:
|
|
1.37E-15 9.48E-16 1.34E-15 2.78E-15 1.74E-15 3.18E-15 9.99E-15 9.36E-15
|
|
3.35E-15 4.93E-15
|
|
0.5000 -0.2500 0.2500 1 9.93757E-15 kpt; spin; max resid(k); each band:
|
|
1.16E-15 1.68E-15 1.23E-15 8.82E-16 5.20E-15 6.26E-15 8.47E-16 1.04E-15
|
|
9.94E-15 4.66E-15
|
|
-0.2500 -0.2500 0.2500 1 9.93766E-15 kpt; spin; max resid(k); each band:
|
|
1.16E-15 1.68E-15 1.23E-15 8.82E-16 5.20E-15 6.26E-15 8.47E-16 1.04E-15
|
|
9.94E-15 4.66E-15
|
|
0.0000 0.0000 0.5000 1 2.90059E-15 kpt; spin; max resid(k); each band:
|
|
2.14E-16 2.14E-16 2.34E-15 2.34E-15 2.90E-15 2.75E-15 2.48E-15 2.49E-15
|
|
2.37E-15 2.33E-15
|
|
0.2500 0.0000 0.5000 1 3.55656E-15 kpt; spin; max resid(k); each band:
|
|
1.48E-15 1.48E-15 1.11E-15 1.11E-15 1.23E-15 1.23E-15 3.52E-15 3.56E-15
|
|
2.98E-15 2.98E-15
|
|
0.5000 0.0000 0.5000 1 1.32736E-15 kpt; spin; max resid(k); each band:
|
|
7.81E-16 7.81E-16 1.03E-15 1.03E-15 1.30E-15 1.30E-15 1.06E-15 1.32E-15
|
|
1.33E-15 1.33E-15
|
|
-0.2500 0.0000 0.5000 1 3.60781E-15 kpt; spin; max resid(k); each band:
|
|
1.50E-15 1.46E-15 1.10E-15 1.12E-15 1.23E-15 1.25E-15 3.61E-15 3.56E-15
|
|
2.93E-15 3.04E-15
|
|
0.0000 0.2500 0.5000 1 3.60781E-15 kpt; spin; max resid(k); each band:
|
|
1.50E-15 1.46E-15 1.10E-15 1.12E-15 1.23E-15 1.25E-15 3.61E-15 3.56E-15
|
|
2.93E-15 3.04E-15
|
|
0.2500 0.2500 0.5000 1 3.28651E-15 kpt; spin; max resid(k); each band:
|
|
1.22E-15 1.22E-15 3.29E-15 3.29E-15 9.05E-16 9.05E-16 1.50E-15 1.50E-15
|
|
2.75E-15 2.75E-15
|
|
0.5000 0.2500 0.5000 1 3.28651E-15 kpt; spin; max resid(k); each band:
|
|
1.22E-15 1.22E-15 3.29E-15 3.29E-15 9.05E-16 9.05E-16 1.50E-15 1.50E-15
|
|
2.75E-15 2.75E-15
|
|
-0.2500 0.2500 0.5000 1 3.55655E-15 kpt; spin; max resid(k); each band:
|
|
1.48E-15 1.48E-15 1.11E-15 1.11E-15 1.23E-15 1.23E-15 3.52E-15 3.56E-15
|
|
2.98E-15 2.98E-15
|
|
0.0000 0.5000 0.5000 1 1.33935E-15 kpt; spin; max resid(k); each band:
|
|
7.78E-16 7.84E-16 1.00E-15 1.07E-15 1.28E-15 1.33E-15 1.04E-15 1.34E-15
|
|
1.32E-15 1.34E-15
|
|
0.2500 0.5000 0.5000 1 3.29752E-15 kpt; spin; max resid(k); each band:
|
|
1.22E-15 1.22E-15 3.30E-15 3.28E-15 9.05E-16 9.06E-16 1.49E-15 1.51E-15
|
|
2.78E-15 2.74E-15
|
|
0.5000 0.5000 0.5000 1 1.33929E-15 kpt; spin; max resid(k); each band:
|
|
7.78E-16 7.84E-16 1.00E-15 1.07E-15 1.28E-15 1.33E-15 1.04E-15 1.34E-15
|
|
1.32E-15 1.34E-15
|
|
-0.2500 0.5000 0.5000 1 3.28651E-15 kpt; spin; max resid(k); each band:
|
|
1.22E-15 1.22E-15 3.29E-15 3.29E-15 9.05E-16 9.05E-16 1.50E-15 1.50E-15
|
|
2.75E-15 2.75E-15
|
|
0.0000 -0.2500 0.5000 1 3.55665E-15 kpt; spin; max resid(k); each band:
|
|
1.48E-15 1.48E-15 1.11E-15 1.11E-15 1.23E-15 1.23E-15 3.52E-15 3.56E-15
|
|
2.98E-15 2.98E-15
|
|
0.2500 -0.2500 0.5000 1 3.60786E-15 kpt; spin; max resid(k); each band:
|
|
1.50E-15 1.46E-15 1.10E-15 1.12E-15 1.23E-15 1.25E-15 3.61E-15 3.56E-15
|
|
2.93E-15 3.04E-15
|
|
0.5000 -0.2500 0.5000 1 3.29751E-15 kpt; spin; max resid(k); each band:
|
|
1.22E-15 1.22E-15 3.30E-15 3.28E-15 9.05E-16 9.06E-16 1.49E-15 1.51E-15
|
|
2.78E-15 2.74E-15
|
|
-0.2500 -0.2500 0.5000 1 3.29752E-15 kpt; spin; max resid(k); each band:
|
|
1.22E-15 1.22E-15 3.30E-15 3.28E-15 9.05E-16 9.06E-16 1.49E-15 1.51E-15
|
|
2.78E-15 2.74E-15
|
|
0.0000 0.0000 -0.2500 1 8.87303E-13 kpt; spin; max resid(k); each band:
|
|
5.61E-16 1.57E-15 1.30E-15 5.89E-16 9.61E-16 8.87E-16 5.03E-15 4.88E-15
|
|
2.63E-15 8.87E-13
|
|
0.2500 0.0000 -0.2500 1 9.98302E-15 kpt; spin; max resid(k); each band:
|
|
1.36E-15 9.44E-16 1.33E-15 2.77E-15 1.74E-15 3.18E-15 9.98E-15 9.36E-15
|
|
3.34E-15 4.93E-15
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.333333333333 0.666666666667 0.500000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 1.70364517432475 2.34275000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.576203872919 5.576203872919 8.854311795636 bohr
|
|
= 2.950800000000 2.950800000000 4.685500000000 angstroms
|
|
prteigrs : about to open file t90o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.00207 Average Vxc (hartree)= -0.41341
|
|
Eigenvalues (hartree) for nkpt= 64 k points:
|
|
kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.48204 -0.23365 -0.21580 0.24748 0.24748 0.28863 0.29634 0.29634
|
|
0.40604 0.40978
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 2, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.42356 -0.19243 -0.16383 -0.01225 0.12870 0.16020 0.18388 0.30003
|
|
0.35598 0.40129
|
|
occupation numbers for kpt# 2
|
|
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 3, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.26459 -0.26234 -0.07635 -0.05181 -0.03711 0.00142 0.15717 0.24357
|
|
0.27174 0.38578
|
|
occupation numbers for kpt# 3
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 1.64403 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 4, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.42356 -0.19243 -0.16383 -0.01225 0.12870 0.16020 0.18388 0.30003
|
|
0.35598 0.40129
|
|
occupation numbers for kpt# 4
|
|
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 5, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.0000 (reduced coord)
|
|
-0.42356 -0.19243 -0.16383 -0.01225 0.12870 0.16020 0.18388 0.30003
|
|
0.35598 0.40129
|
|
occupation numbers for kpt# 5
|
|
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 6, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.0000 (reduced coord)
|
|
-0.31440 -0.13699 -0.12823 -0.10833 -0.00302 0.06828 0.07117 0.17275
|
|
0.24185 0.45724
|
|
occupation numbers for kpt# 6
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 7, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.0000 (reduced coord)
|
|
-0.31440 -0.13699 -0.12823 -0.10833 -0.00302 0.06828 0.07117 0.17275
|
|
0.24185 0.45724
|
|
occupation numbers for kpt# 7
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 8, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.0000 (reduced coord)
|
|
-0.42356 -0.19243 -0.16383 -0.01225 0.12870 0.16020 0.18388 0.30003
|
|
0.35598 0.40129
|
|
occupation numbers for kpt# 8
|
|
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 9, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.0000 (reduced coord)
|
|
-0.26459 -0.26234 -0.07635 -0.05181 -0.03711 0.00142 0.15717 0.24357
|
|
0.27174 0.38578
|
|
occupation numbers for kpt# 9
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 1.64403 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 10, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.31440 -0.13699 -0.12823 -0.10833 -0.00302 0.06828 0.07117 0.17275
|
|
0.24185 0.45724
|
|
occupation numbers for kpt# 10
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 11, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.0000 (reduced coord)
|
|
-0.26459 -0.26234 -0.07635 -0.05181 -0.03711 0.00142 0.15717 0.24357
|
|
0.27174 0.38578
|
|
occupation numbers for kpt# 11
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 1.64403 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 12, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.31440 -0.13699 -0.12823 -0.10833 -0.00302 0.06828 0.07117 0.17275
|
|
0.24185 0.45724
|
|
occupation numbers for kpt# 12
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 13, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
|
|
-0.42356 -0.19243 -0.16383 -0.01225 0.12870 0.16020 0.18388 0.30003
|
|
0.35598 0.40129
|
|
occupation numbers for kpt# 13
|
|
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 14, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.0000 (reduced coord)
|
|
-0.42356 -0.19243 -0.16383 -0.01225 0.12870 0.16020 0.18388 0.30003
|
|
0.35598 0.40129
|
|
occupation numbers for kpt# 14
|
|
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 15, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
|
|
-0.31440 -0.13699 -0.12823 -0.10833 -0.00302 0.06828 0.07117 0.17275
|
|
0.24185 0.45724
|
|
occupation numbers for kpt# 15
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 16, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
|
|
-0.31440 -0.13699 -0.12823 -0.10833 -0.00302 0.06828 0.07117 0.17275
|
|
0.24185 0.45724
|
|
occupation numbers for kpt# 16
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 17, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.2500 (reduced coord)
|
|
-0.46430 -0.33129 -0.09757 0.20180 0.25187 0.25187 0.28601 0.28601
|
|
0.36908 0.40982
|
|
occupation numbers for kpt# 17
|
|
2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 18, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.2500 (reduced coord)
|
|
-0.40663 -0.27966 -0.06611 0.00740 0.07975 0.17749 0.19266 0.26192
|
|
0.29195 0.37128
|
|
occupation numbers for kpt# 18
|
|
2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 19, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.2500 (reduced coord)
|
|
-0.24891 -0.24853 -0.13971 -0.12829 0.03915 0.08412 0.16546 0.22639
|
|
0.27550 0.30647
|
|
occupation numbers for kpt# 19
|
|
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 20, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.2500 (reduced coord)
|
|
-0.40663 -0.27966 -0.06611 0.00740 0.07975 0.17749 0.19266 0.26192
|
|
0.29195 0.37128
|
|
occupation numbers for kpt# 20
|
|
2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 21, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.2500 (reduced coord)
|
|
-0.40663 -0.27966 -0.06611 0.00740 0.07975 0.17749 0.19266 0.26192
|
|
0.29195 0.37128
|
|
occupation numbers for kpt# 21
|
|
2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 22, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.29891 -0.18623 -0.11580 -0.10061 0.00214 0.02412 0.09223 0.24936
|
|
0.30545 0.37980
|
|
occupation numbers for kpt# 22
|
|
2.00000 2.00000 2.00000 2.00000 0.92233 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 23, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.2500 (reduced coord)
|
|
-0.29891 -0.18623 -0.11580 -0.10061 0.00214 0.02412 0.09223 0.24936
|
|
0.30545 0.37980
|
|
occupation numbers for kpt# 23
|
|
2.00000 2.00000 2.00000 2.00000 0.92233 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 24, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.40663 -0.27966 -0.06611 0.00740 0.07975 0.17749 0.19266 0.26192
|
|
0.29195 0.37128
|
|
occupation numbers for kpt# 24
|
|
2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 25, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.2500 (reduced coord)
|
|
-0.24891 -0.24853 -0.13971 -0.12829 0.03915 0.08412 0.16546 0.22639
|
|
0.27550 0.30647
|
|
occupation numbers for kpt# 25
|
|
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 26, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.2500 (reduced coord)
|
|
-0.29891 -0.18623 -0.11580 -0.10061 0.00214 0.02412 0.09223 0.24936
|
|
0.30545 0.37980
|
|
occupation numbers for kpt# 26
|
|
2.00000 2.00000 2.00000 2.00000 0.92233 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 27, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.2500 (reduced coord)
|
|
-0.24891 -0.24853 -0.13971 -0.12829 0.03915 0.08412 0.16546 0.22639
|
|
0.27550 0.30647
|
|
occupation numbers for kpt# 27
|
|
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 28, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.2500 (reduced coord)
|
|
-0.29891 -0.18623 -0.11580 -0.10061 0.00214 0.02412 0.09223 0.24936
|
|
0.30545 0.37980
|
|
occupation numbers for kpt# 28
|
|
2.00000 2.00000 2.00000 2.00000 0.92233 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 29, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.2500 (reduced coord)
|
|
-0.40663 -0.27966 -0.06611 0.00740 0.07975 0.17749 0.19266 0.26192
|
|
0.29195 0.37128
|
|
occupation numbers for kpt# 29
|
|
2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 30, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.40663 -0.27966 -0.06611 0.00740 0.07975 0.17749 0.19266 0.26192
|
|
0.29195 0.37128
|
|
occupation numbers for kpt# 30
|
|
2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 31, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.2500 (reduced coord)
|
|
-0.29891 -0.18623 -0.11580 -0.10061 0.00214 0.02412 0.09223 0.24936
|
|
0.30545 0.37980
|
|
occupation numbers for kpt# 31
|
|
2.00000 2.00000 2.00000 2.00000 0.92233 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 32, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.29891 -0.18623 -0.11580 -0.10061 0.00214 0.02412 0.09223 0.24936
|
|
0.30545 0.37980
|
|
occupation numbers for kpt# 32
|
|
2.00000 2.00000 2.00000 2.00000 0.92233 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 33, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced coord)
|
|
-0.41270 -0.41270 0.04493 0.04493 0.26301 0.26301 0.26301 0.26301
|
|
0.39293 0.39293
|
|
occupation numbers for kpt# 33
|
|
2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 34, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.5000 (reduced coord)
|
|
-0.35725 -0.35725 0.01606 0.01606 0.09117 0.09117 0.21974 0.21974
|
|
0.31333 0.31333
|
|
occupation numbers for kpt# 34
|
|
2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 35, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.5000 (reduced coord)
|
|
-0.21407 -0.21407 -0.19362 -0.19362 0.11474 0.11474 0.18966 0.18966
|
|
0.28222 0.28222
|
|
occupation numbers for kpt# 35
|
|
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 36, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.5000 (reduced coord)
|
|
-0.35725 -0.35725 0.01606 0.01606 0.09117 0.09117 0.21974 0.21974
|
|
0.31333 0.31333
|
|
occupation numbers for kpt# 36
|
|
2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 37, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.5000 (reduced coord)
|
|
-0.35725 -0.35725 0.01606 0.01606 0.09117 0.09117 0.21974 0.21974
|
|
0.31333 0.31333
|
|
occupation numbers for kpt# 37
|
|
2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 38, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.5000 (reduced coord)
|
|
-0.25404 -0.25404 -0.08866 -0.08866 -0.02648 -0.02648 0.22576 0.22576
|
|
0.37638 0.37638
|
|
occupation numbers for kpt# 38
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 39, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.5000 (reduced coord)
|
|
-0.25404 -0.25404 -0.08866 -0.08866 -0.02648 -0.02648 0.22576 0.22576
|
|
0.37638 0.37638
|
|
occupation numbers for kpt# 39
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 40, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.5000 (reduced coord)
|
|
-0.35725 -0.35725 0.01606 0.01606 0.09117 0.09117 0.21974 0.21974
|
|
0.31333 0.31333
|
|
occupation numbers for kpt# 40
|
|
2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 41, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
-0.21407 -0.21407 -0.19362 -0.19362 0.11474 0.11474 0.18966 0.18966
|
|
0.28222 0.28222
|
|
occupation numbers for kpt# 41
|
|
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 42, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.5000 (reduced coord)
|
|
-0.25404 -0.25404 -0.08866 -0.08866 -0.02648 -0.02648 0.22576 0.22576
|
|
0.37638 0.37638
|
|
occupation numbers for kpt# 42
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 43, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-0.21407 -0.21407 -0.19362 -0.19362 0.11474 0.11474 0.18966 0.18966
|
|
0.28222 0.28222
|
|
occupation numbers for kpt# 43
|
|
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 44, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.5000 (reduced coord)
|
|
-0.25404 -0.25404 -0.08866 -0.08866 -0.02648 -0.02648 0.22576 0.22576
|
|
0.37638 0.37638
|
|
occupation numbers for kpt# 44
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 45, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
|
|
-0.35725 -0.35725 0.01606 0.01606 0.09117 0.09117 0.21974 0.21974
|
|
0.31333 0.31333
|
|
occupation numbers for kpt# 45
|
|
2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 46, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.5000 (reduced coord)
|
|
-0.35725 -0.35725 0.01606 0.01606 0.09117 0.09117 0.21974 0.21974
|
|
0.31333 0.31333
|
|
occupation numbers for kpt# 46
|
|
2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 47, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.5000 (reduced coord)
|
|
-0.25404 -0.25404 -0.08866 -0.08866 -0.02648 -0.02648 0.22576 0.22576
|
|
0.37638 0.37638
|
|
occupation numbers for kpt# 47
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 48, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.5000 (reduced coord)
|
|
-0.25404 -0.25404 -0.08866 -0.08866 -0.02648 -0.02648 0.22576 0.22576
|
|
0.37638 0.37638
|
|
occupation numbers for kpt# 48
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 49, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
|
|
-0.46430 -0.33129 -0.09757 0.20180 0.25187 0.25187 0.28601 0.28601
|
|
0.36908 0.40982
|
|
occupation numbers for kpt# 49
|
|
2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 50, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 -0.2500 (reduced coord)
|
|
-0.40663 -0.27966 -0.06611 0.00740 0.07975 0.17749 0.19266 0.26192
|
|
0.29195 0.37128
|
|
occupation numbers for kpt# 50
|
|
2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Total charge density [el/Bohr^3]
|
|
, Maximum= 4.5732E-02 at reduced coord. 0.0000 0.0000 0.6250
|
|
,Next maximum= 4.5732E-02 at reduced coord. 0.0000 0.0000 0.3750
|
|
, Minimum= 5.6900E-04 at reduced coord. 0.0000 0.0000 0.0000
|
|
,Next minimum= 1.1676E-03 at reduced coord. 0.3000 0.6000 0.5000
|
|
, Integrated= 8.0000E+00
|
|
|
|
--------------------------------------------------------------------------------
|
|
Components of total free energy (in Hartree) :
|
|
|
|
Kinetic energy = 2.69459003347902E+00
|
|
Hartree energy = 6.19536547235256E-02
|
|
XC energy = -3.72669839647120E+00
|
|
Ewald energy = -9.38814284262552E+00
|
|
PspCore energy = 4.47421909672971E+00
|
|
Loc. psp. energy= -1.00221741807075E+00
|
|
NL psp energy= -3.73170918246168E-02
|
|
>>>>> Internal E= -6.92361296405984E+00
|
|
|
|
-kT*entropy = -1.22556034831396E-04
|
|
>>>>>>>>> Etotal= -6.92373552009467E+00
|
|
|
|
Other information on the energy :
|
|
Total energy(eV)= -1.88404424982413E+02 ; Band energy (Ha)= -1.4908136708E+00
|
|
--------------------------------------------------------------------------------
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.56957436E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.56957436E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.12770258E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.1049E+02 GPa]
|
|
- sigma(1 1)= -1.05020486E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.05020486E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.21441182E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 8 ==================================================================
|
|
- nproc = 1
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 7.
|
|
|
|
mkfilename : get1den/=0, take file _DEN from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
|
|
R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
|
|
R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
|
|
Unit cell volume ucvol= 2.3843101E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 16
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.00513
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
==> 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 : the number of k-points, thanks to the symmetries,
|
|
is reduced to 36 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 8 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 9 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 10 86
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 11 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 13 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 15 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 16 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 17 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 20 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 21 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 25 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 27 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 28 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 29 84
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 30 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 31 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 32 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 33 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 34 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 35 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 36 84
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 8 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 9 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 10 86
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 11 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 13 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 15 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 16 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 17 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 20 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 21 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 25 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 27 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 28 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 29 84
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 30 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 31 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 32 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 33 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 34 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 35 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 36 84
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 36 by node 0
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 2.094E+01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 2.2076E+00; max= 2.0939E+01
|
|
0.0000 0.0000 0.0000 1 1.02183E+01 kpt; spin; max resid(k); each band:
|
|
1.65E+00 8.14E-02 3.79E+00 8.76E+00 9.36E+00 3.09E+00 9.23E+00 1.02E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 4.54709E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 4.60E-01 2.63E+00 2.08E+00 4.55E+00 3.71E+00 2.46E+00 2.85E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 3.68251E+00 kpt; spin; max resid(k); each band:
|
|
1.23E+00 9.58E-01 2.31E+00 9.52E-01 2.61E+00 1.71E+00 6.32E-01 3.68E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 8.84400E+00 kpt; spin; max resid(k); each band:
|
|
1.65E+00 1.41E-01 3.10E+00 4.47E+00 5.87E+00 4.95E-01 3.63E+00 8.84E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 4.79140E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.15E+00 1.82E+00 6.72E-01 3.76E+00 1.74E+00 2.83E+00 4.79E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 3.34399E+00 kpt; spin; max resid(k); each band:
|
|
9.66E-01 1.30E+00 1.55E+00 1.81E+00 1.83E+00 2.76E+00 1.10E+00 3.34E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 4.54709E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 4.60E-01 2.63E+00 2.08E+00 4.55E+00 3.71E+00 2.46E+00 2.85E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 1.13664E+01 kpt; spin; max resid(k); each band:
|
|
2.67E+00 6.77E-01 4.24E-01 2.23E-01 8.42E+00 3.77E+00 2.10E+00 1.14E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 4.79140E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.15E+00 1.82E+00 6.72E-01 3.76E+00 1.74E+00 2.83E+00 4.79E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 3.68251E+00 kpt; spin; max resid(k); each band:
|
|
1.23E+00 9.58E-01 2.31E+00 9.52E-01 2.61E+00 1.71E+00 6.32E-01 3.68E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 1.09062E+01 kpt; spin; max resid(k); each band:
|
|
1.66E+00 1.66E+00 2.32E+00 3.64E+00 8.53E+00 9.82E+00 9.45E+00 1.09E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 2.54391E+00 kpt; spin; max resid(k); each band:
|
|
9.74E-01 1.18E+00 1.65E+00 1.47E+00 2.44E+00 2.54E+00 7.70E-01 1.86E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 8.17041E+00 kpt; spin; max resid(k); each band:
|
|
1.66E+00 1.57E+00 1.15E+00 5.80E+00 2.95E+00 5.11E+00 4.06E+00 8.17E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band:
|
|
1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 2.97600E+00 kpt; spin; max resid(k); each band:
|
|
9.88E-01 1.12E+00 1.56E+00 1.97E+00 1.13E+00 2.35E+00 2.23E+00 2.98E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 5.71297E+00 kpt; spin; max resid(k); each band:
|
|
6.08E-01 2.45E+00 1.19E+00 3.32E+00 4.84E+00 3.46E+00 2.49E+00 5.71E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band:
|
|
1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 2.54391E+00 kpt; spin; max resid(k); each band:
|
|
9.74E-01 1.18E+00 1.65E+00 1.47E+00 2.44E+00 2.54E+00 7.70E-01 1.86E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band:
|
|
1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 8.17041E+00 kpt; spin; max resid(k); each band:
|
|
1.66E+00 1.57E+00 1.15E+00 5.80E+00 2.95E+00 5.11E+00 4.06E+00 8.17E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 2.97600E+00 kpt; spin; max resid(k); each band:
|
|
9.88E-01 1.12E+00 1.56E+00 1.97E+00 1.13E+00 2.35E+00 2.23E+00 2.98E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band:
|
|
1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 2.09390E+01 kpt; spin; max resid(k); each band:
|
|
3.53E-02 3.33E+00 5.76E-02 6.28E+00 4.93E-01 4.25E+00 1.90E+01 2.09E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 4.97533E+00 kpt; spin; max resid(k); each band:
|
|
1.49E-01 2.76E+00 1.68E+00 3.66E+00 5.52E-01 4.05E+00 1.34E+00 4.98E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 4.61113E+00 kpt; spin; max resid(k); each band:
|
|
2.22E-01 1.50E+00 1.06E+00 2.40E+00 1.76E+00 4.61E+00 1.49E+00 9.31E-01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 1.26362E+01 kpt; spin; max resid(k); each band:
|
|
6.02E-02 3.22E+00 2.79E-01 2.68E+00 1.43E-01 1.26E+01 3.94E+00 6.78E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 7.74012E+00 kpt; spin; max resid(k); each band:
|
|
2.16E-01 2.56E+00 4.24E-01 3.62E+00 1.71E+00 1.31E+00 1.95E+00 7.74E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 3.10128E+00 kpt; spin; max resid(k); each band:
|
|
5.15E-01 1.70E+00 8.45E-01 2.95E+00 1.25E+00 2.24E+00 3.10E+00 2.06E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 4.97533E+00 kpt; spin; max resid(k); each band:
|
|
1.49E-01 2.76E+00 1.68E+00 3.66E+00 5.52E-01 4.05E+00 1.34E+00 4.98E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 1.03904E+01 kpt; spin; max resid(k); each band:
|
|
7.30E-02 2.22E-01 1.96E-01 7.14E+00 3.19E-01 1.04E+01 4.56E+00 3.11E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 7.74012E+00 kpt; spin; max resid(k); each band:
|
|
2.16E-01 2.56E+00 4.24E-01 3.62E+00 1.71E+00 1.31E+00 1.95E+00 7.74E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 4.61113E+00 kpt; spin; max resid(k); each band:
|
|
2.22E-01 1.50E+00 1.06E+00 2.40E+00 1.76E+00 4.61E+00 1.49E+00 9.31E-01
|
|
-1.00E-01-1.00E-01
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 8.00494026E+00 eigvalue= 8.61383529E-01 local= 8.53966636E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.23619809E+01 Hartree= 1.45979922E+00 xc= -6.43925738E-01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.04936678E+00 enl0= 3.97324831E-01 enl1= -5.26992485E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.46490502E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 1.36412004E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.97324709E+00 frxc 2 = 9.07253828E-01
|
|
Resulting in :
|
|
2DEtotal= 0.7052420164E+00 Ha. Also 2DEtotal= 0.191906112232E+02 eV
|
|
(2DErelax= -1.4649050223E+01 Ha. 2DEnonrelax= 1.5354292239E+01 Ha)
|
|
( non-var. 2DEtotal : 1.5383393711E+00 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 : the number of k-points, thanks to the symmetries,
|
|
is reduced to 36 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 8 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 9 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 10 86
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 11 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 13 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 15 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 16 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 17 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 20 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 21 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 25 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 27 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 28 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 29 84
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 30 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 31 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 32 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 33 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 34 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 35 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 36 84
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 8 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 9 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 10 86
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 11 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 13 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 15 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 16 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 17 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 20 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 21 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 25 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 27 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 28 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 29 84
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 30 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 31 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 32 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 33 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 34 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 35 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 36 84
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 36 by node 0
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 2.046E+01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 2.2076E+00; max= 2.0457E+01
|
|
0.0000 0.0000 0.0000 1 9.97039E+00 kpt; spin; max resid(k); each band:
|
|
1.65E+00 8.16E-02 3.79E+00 9.21E+00 8.91E+00 3.09E+00 9.97E+00 9.48E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 8.84400E+00 kpt; spin; max resid(k); each band:
|
|
1.65E+00 1.41E-01 3.10E+00 4.47E+00 5.87E+00 4.95E-01 3.63E+00 8.84E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 1.13664E+01 kpt; spin; max resid(k); each band:
|
|
2.67E+00 6.77E-01 4.24E-01 2.23E-01 8.42E+00 3.77E+00 2.10E+00 1.14E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 4.54709E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 4.60E-01 2.63E+00 2.08E+00 4.55E+00 3.71E+00 2.46E+00 2.85E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 4.79140E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.15E+00 1.82E+00 6.72E-01 3.76E+00 1.74E+00 2.83E+00 4.79E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 4.79140E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.15E+00 1.82E+00 6.72E-01 3.76E+00 1.74E+00 2.83E+00 4.79E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 4.54709E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 4.60E-01 2.63E+00 2.08E+00 4.55E+00 3.71E+00 2.46E+00 2.85E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 3.68251E+00 kpt; spin; max resid(k); each band:
|
|
1.23E+00 9.58E-01 2.31E+00 9.52E-01 2.61E+00 1.71E+00 6.32E-01 3.68E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 3.34399E+00 kpt; spin; max resid(k); each band:
|
|
9.66E-01 1.30E+00 1.55E+00 1.81E+00 1.83E+00 2.76E+00 1.10E+00 3.34E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 3.68251E+00 kpt; spin; max resid(k); each band:
|
|
1.23E+00 9.58E-01 2.31E+00 9.52E-01 2.61E+00 1.71E+00 6.32E-01 3.68E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 1.05431E+01 kpt; spin; max resid(k); each band:
|
|
1.66E+00 1.66E+00 2.32E+00 3.64E+00 9.49E+00 8.85E+00 1.05E+01 9.82E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 8.17041E+00 kpt; spin; max resid(k); each band:
|
|
1.66E+00 1.57E+00 1.15E+00 5.80E+00 2.95E+00 5.11E+00 4.06E+00 8.17E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 5.71297E+00 kpt; spin; max resid(k); each band:
|
|
6.08E-01 2.45E+00 1.19E+00 3.32E+00 4.84E+00 3.46E+00 2.49E+00 5.71E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 8.17041E+00 kpt; spin; max resid(k); each band:
|
|
1.66E+00 1.57E+00 1.15E+00 5.80E+00 2.95E+00 5.11E+00 4.06E+00 8.17E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band:
|
|
1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band:
|
|
1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 2.54391E+00 kpt; spin; max resid(k); each band:
|
|
9.74E-01 1.18E+00 1.65E+00 1.47E+00 2.44E+00 2.54E+00 7.70E-01 1.86E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 2.97600E+00 kpt; spin; max resid(k); each band:
|
|
9.88E-01 1.12E+00 1.56E+00 1.97E+00 1.13E+00 2.35E+00 2.23E+00 2.98E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 2.54391E+00 kpt; spin; max resid(k); each band:
|
|
9.74E-01 1.18E+00 1.65E+00 1.47E+00 2.44E+00 2.54E+00 7.70E-01 1.86E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 2.97600E+00 kpt; spin; max resid(k); each band:
|
|
9.88E-01 1.12E+00 1.56E+00 1.97E+00 1.13E+00 2.35E+00 2.23E+00 2.98E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band:
|
|
1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band:
|
|
1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 2.04565E+01 kpt; spin; max resid(k); each band:
|
|
3.53E-02 3.33E+00 5.76E-02 6.28E+00 3.31E+00 1.43E+00 2.05E+01 1.95E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 1.26362E+01 kpt; spin; max resid(k); each band:
|
|
6.02E-02 3.22E+00 2.79E-01 2.68E+00 1.43E-01 1.26E+01 3.94E+00 6.78E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 1.03904E+01 kpt; spin; max resid(k); each band:
|
|
7.30E-02 2.22E-01 1.96E-01 7.14E+00 3.19E-01 1.04E+01 4.56E+00 3.11E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 4.97533E+00 kpt; spin; max resid(k); each band:
|
|
1.49E-01 2.76E+00 1.68E+00 3.66E+00 5.52E-01 4.05E+00 1.34E+00 4.98E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 7.74012E+00 kpt; spin; max resid(k); each band:
|
|
2.16E-01 2.56E+00 4.24E-01 3.62E+00 1.71E+00 1.31E+00 1.95E+00 7.74E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 7.74012E+00 kpt; spin; max resid(k); each band:
|
|
2.16E-01 2.56E+00 4.24E-01 3.62E+00 1.71E+00 1.31E+00 1.95E+00 7.74E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 4.97533E+00 kpt; spin; max resid(k); each band:
|
|
1.49E-01 2.76E+00 1.68E+00 3.66E+00 5.52E-01 4.05E+00 1.34E+00 4.98E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 4.61113E+00 kpt; spin; max resid(k); each band:
|
|
2.22E-01 1.50E+00 1.06E+00 2.40E+00 1.76E+00 4.61E+00 1.49E+00 9.31E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 3.10128E+00 kpt; spin; max resid(k); each band:
|
|
5.15E-01 1.70E+00 8.45E-01 2.95E+00 1.25E+00 2.24E+00 3.10E+00 2.06E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 4.61113E+00 kpt; spin; max resid(k); each band:
|
|
2.22E-01 1.50E+00 1.06E+00 2.40E+00 1.76E+00 4.61E+00 1.49E+00 9.31E-01
|
|
-1.00E-01-1.00E-01
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 8.00496019E+00 eigvalue= 8.61389534E-01 local= 8.53946992E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.23619809E+01 Hartree= 1.45979924E+00 xc= -6.43925743E-01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.04935036E+00 enl0= 3.97335225E-01 enl1= -5.26992017E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.46490453E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 1.36412004E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.97324709E+00 frxc 2 = 9.07253828E-01
|
|
Resulting in :
|
|
2DEtotal= 0.7052469536E+00 Ha. Also 2DEtotal= 0.191907455716E+02 eV
|
|
(2DErelax= -1.4649045285E+01 Ha. 2DEnonrelax= 1.5354292239E+01 Ha)
|
|
( non-var. 2DEtotal : 1.5383417005E+00 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 : the number of k-points, thanks to the symmetries,
|
|
is reduced to 36 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 8 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 9 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 10 86
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 11 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 13 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 15 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 16 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 17 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 20 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 21 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 25 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 27 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 28 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 29 84
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 30 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 31 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 32 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 33 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 34 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 35 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 36 84
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 8 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 9 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 10 86
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 11 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 13 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 15 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 16 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 17 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 20 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 21 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 25 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 27 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 28 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 29 84
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 30 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 31 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 32 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 33 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 34 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 35 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 36 84
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 36 by node 0
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 2.867E+01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 5.5090E+00; max= 2.8668E+01
|
|
0.0000 0.0000 0.0000 1 2.36130E+01 kpt; spin; max resid(k); each band:
|
|
5.07E+00 3.63E+00 1.32E+00 2.76E+00 2.77E+00 2.36E+01 2.53E+00 2.74E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 2.29344E+01 kpt; spin; max resid(k); each band:
|
|
4.97E+00 4.42E+00 1.11E+00 4.30E+00 6.46E+00 1.28E+01 9.82E-01 2.29E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 2.86680E+01 kpt; spin; max resid(k); each band:
|
|
6.86E+00 2.19E+00 8.79E+00 5.67E+00 1.83E+00 1.69E+00 6.38E-01 2.87E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 2.29344E+01 kpt; spin; max resid(k); each band:
|
|
4.97E+00 4.42E+00 1.11E+00 4.30E+00 6.46E+00 1.28E+01 9.82E-01 2.29E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 1.11235E+01 kpt; spin; max resid(k); each band:
|
|
4.70E+00 4.25E+00 2.75E+00 6.91E+00 3.74E+00 1.08E+01 1.11E+01 4.31E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 1.11235E+01 kpt; spin; max resid(k); each band:
|
|
4.70E+00 4.25E+00 2.75E+00 6.91E+00 3.74E+00 1.08E+01 1.11E+01 4.31E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 2.29344E+01 kpt; spin; max resid(k); each band:
|
|
4.97E+00 4.42E+00 1.11E+00 4.30E+00 6.46E+00 1.28E+01 9.82E-01 2.29E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 2.86680E+01 kpt; spin; max resid(k); each band:
|
|
6.86E+00 2.19E+00 8.79E+00 5.67E+00 1.83E+00 1.69E+00 6.38E-01 2.87E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 1.11235E+01 kpt; spin; max resid(k); each band:
|
|
4.70E+00 4.25E+00 2.75E+00 6.91E+00 3.74E+00 1.08E+01 1.11E+01 4.31E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 2.86680E+01 kpt; spin; max resid(k); each band:
|
|
6.86E+00 2.19E+00 8.79E+00 5.67E+00 1.83E+00 1.69E+00 6.38E-01 2.87E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 2.14085E+01 kpt; spin; max resid(k); each band:
|
|
4.71E+00 2.91E+00 3.69E+00 2.14E+01 5.18E+00 5.18E+00 5.16E+00 5.16E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 1.80980E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 3.16E+00 5.48E+00 3.52E+00 6.24E+00 1.81E+01 2.45E+00 1.63E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 1.31530E+01 kpt; spin; max resid(k); each band:
|
|
2.27E+00 6.33E+00 5.32E+00 4.24E+00 9.11E+00 6.61E+00 2.11E+00 1.32E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 1.80980E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 3.16E+00 5.48E+00 3.52E+00 6.24E+00 1.81E+01 2.45E+00 1.63E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 1.80980E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 3.16E+00 5.48E+00 3.52E+00 6.24E+00 1.81E+01 2.45E+00 1.63E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 1.22907E+01 kpt; spin; max resid(k); each band:
|
|
4.57E+00 2.77E+00 2.55E+00 8.99E+00 6.99E+00 1.23E+01 7.37E+00 6.99E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 1.22907E+01 kpt; spin; max resid(k); each band:
|
|
4.57E+00 2.77E+00 2.55E+00 8.99E+00 6.99E+00 1.23E+01 7.37E+00 6.99E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 1.80980E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 3.16E+00 5.48E+00 3.52E+00 6.24E+00 1.81E+01 2.45E+00 1.63E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 1.31530E+01 kpt; spin; max resid(k); each band:
|
|
2.27E+00 6.33E+00 5.32E+00 4.24E+00 9.11E+00 6.61E+00 2.11E+00 1.32E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 1.22907E+01 kpt; spin; max resid(k); each band:
|
|
4.57E+00 2.77E+00 2.55E+00 8.99E+00 6.99E+00 1.23E+01 7.37E+00 6.99E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 1.31530E+01 kpt; spin; max resid(k); each band:
|
|
2.27E+00 6.33E+00 5.32E+00 4.24E+00 9.11E+00 6.61E+00 2.11E+00 1.32E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 1.22907E+01 kpt; spin; max resid(k); each band:
|
|
4.57E+00 2.77E+00 2.55E+00 8.99E+00 6.99E+00 1.23E+01 7.37E+00 6.99E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 1.80980E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 3.16E+00 5.48E+00 3.52E+00 6.24E+00 1.81E+01 2.45E+00 1.63E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 1.80980E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 3.16E+00 5.48E+00 3.52E+00 6.24E+00 1.81E+01 2.45E+00 1.63E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 1.22907E+01 kpt; spin; max resid(k); each band:
|
|
4.57E+00 2.77E+00 2.55E+00 8.99E+00 6.99E+00 1.23E+01 7.37E+00 6.99E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 1.22907E+01 kpt; spin; max resid(k); each band:
|
|
4.57E+00 2.77E+00 2.55E+00 8.99E+00 6.99E+00 1.23E+01 7.37E+00 6.99E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 2.17855E+01 kpt; spin; max resid(k); each band:
|
|
1.44E+00 6.07E+00 4.14E+00 2.18E+01 1.13E+01 1.13E+01 5.46E+00 5.46E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 1.28440E+01 kpt; spin; max resid(k); each band:
|
|
1.60E+00 6.22E+00 5.94E+00 9.63E+00 4.37E+00 1.28E+01 1.07E+01 1.88E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 2.40758E+01 kpt; spin; max resid(k); each band:
|
|
1.99E+00 6.36E-01 3.71E+00 1.20E+01 5.88E+00 2.41E+01 1.20E+01 9.80E-01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 1.28440E+01 kpt; spin; max resid(k); each band:
|
|
1.60E+00 6.22E+00 5.94E+00 9.63E+00 4.37E+00 1.28E+01 1.07E+01 1.88E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 2.08075E+01 kpt; spin; max resid(k); each band:
|
|
2.30E+00 5.25E+00 3.23E+00 1.68E+00 7.08E+00 2.08E+01 1.30E+01 3.73E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 2.08075E+01 kpt; spin; max resid(k); each band:
|
|
2.30E+00 5.25E+00 3.23E+00 1.68E+00 7.08E+00 2.08E+01 1.30E+01 3.73E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 1.28440E+01 kpt; spin; max resid(k); each band:
|
|
1.60E+00 6.22E+00 5.94E+00 9.63E+00 4.37E+00 1.28E+01 1.07E+01 1.88E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 2.40758E+01 kpt; spin; max resid(k); each band:
|
|
1.99E+00 6.36E-01 3.71E+00 1.20E+01 5.88E+00 2.41E+01 1.20E+01 9.80E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 2.08075E+01 kpt; spin; max resid(k); each band:
|
|
2.30E+00 5.25E+00 3.23E+00 1.68E+00 7.08E+00 2.08E+01 1.30E+01 3.73E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 2.40758E+01 kpt; spin; max resid(k); each band:
|
|
1.99E+00 6.36E-01 3.71E+00 1.20E+01 5.88E+00 2.41E+01 1.20E+01 9.80E-01
|
|
-1.00E-01-1.00E-01
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.69383073E+01 eigvalue= 2.81667405E+00 local= 1.67482464E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.22027500E+02 Hartree= 2.86490619E+01 xc= -4.83182231E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 1.02297470E+01 enl0= 1.27219434E+00 enl1= -1.79619273E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -7.32404401E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 3.29837502E+01 fr.nonlo= 6.80566383E+00 Ewald= 5.92326231E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -5.13397476E+00 frxc 2 = 2.13159940E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2277922161E+02 Ha. Also 2DEtotal= 0.619854143213E+03 eV
|
|
(2DErelax= -7.3240440141E+01 Ha. 2DEnonrelax= 9.6019661749E+01 Ha)
|
|
( non-var. 2DEtotal : 2.6024948243E+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 : the number of k-points, thanks to the symmetries,
|
|
is reduced to 36 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 8 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 9 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 10 86
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 11 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 13 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 15 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 16 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 17 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 20 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 21 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 25 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 27 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 28 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 29 84
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 30 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 31 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 32 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 33 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 34 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 35 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 36 84
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 8 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 9 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 10 86
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 11 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 13 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 15 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 16 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 17 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 20 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 21 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 25 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 27 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 28 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 29 84
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 30 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 31 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 32 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 33 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 34 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 35 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 36 84
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 36 by node 0
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 2.094E+01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 2.2076E+00; max= 2.0939E+01
|
|
0.0000 0.0000 0.0000 1 1.02183E+01 kpt; spin; max resid(k); each band:
|
|
1.65E+00 8.14E-02 3.79E+00 8.76E+00 9.36E+00 3.09E+00 9.23E+00 1.02E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 4.54709E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 4.60E-01 2.63E+00 2.08E+00 4.55E+00 3.71E+00 2.46E+00 2.85E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 3.68251E+00 kpt; spin; max resid(k); each band:
|
|
1.23E+00 9.58E-01 2.31E+00 9.52E-01 2.61E+00 1.71E+00 6.32E-01 3.68E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 8.84400E+00 kpt; spin; max resid(k); each band:
|
|
1.65E+00 1.41E-01 3.10E+00 4.47E+00 5.87E+00 4.95E-01 3.63E+00 8.84E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 4.79140E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.15E+00 1.82E+00 6.72E-01 3.76E+00 1.74E+00 2.83E+00 4.79E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 3.34399E+00 kpt; spin; max resid(k); each band:
|
|
9.66E-01 1.30E+00 1.55E+00 1.81E+00 1.83E+00 2.76E+00 1.10E+00 3.34E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 4.54709E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 4.60E-01 2.63E+00 2.08E+00 4.55E+00 3.71E+00 2.46E+00 2.85E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 1.13664E+01 kpt; spin; max resid(k); each band:
|
|
2.67E+00 6.77E-01 4.24E-01 2.23E-01 8.42E+00 3.77E+00 2.10E+00 1.14E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 4.79140E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.15E+00 1.82E+00 6.72E-01 3.76E+00 1.74E+00 2.83E+00 4.79E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 3.68251E+00 kpt; spin; max resid(k); each band:
|
|
1.23E+00 9.58E-01 2.31E+00 9.52E-01 2.61E+00 1.71E+00 6.32E-01 3.68E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 1.09062E+01 kpt; spin; max resid(k); each band:
|
|
1.66E+00 1.66E+00 2.32E+00 3.64E+00 8.53E+00 9.82E+00 9.45E+00 1.09E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 2.54391E+00 kpt; spin; max resid(k); each band:
|
|
9.74E-01 1.18E+00 1.65E+00 1.47E+00 2.44E+00 2.54E+00 7.70E-01 1.86E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 8.17041E+00 kpt; spin; max resid(k); each band:
|
|
1.66E+00 1.57E+00 1.15E+00 5.80E+00 2.95E+00 5.11E+00 4.06E+00 8.17E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band:
|
|
1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 2.97600E+00 kpt; spin; max resid(k); each band:
|
|
9.88E-01 1.12E+00 1.56E+00 1.97E+00 1.13E+00 2.35E+00 2.23E+00 2.98E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 5.71297E+00 kpt; spin; max resid(k); each band:
|
|
6.08E-01 2.45E+00 1.19E+00 3.32E+00 4.84E+00 3.46E+00 2.49E+00 5.71E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band:
|
|
1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 2.54391E+00 kpt; spin; max resid(k); each band:
|
|
9.74E-01 1.18E+00 1.65E+00 1.47E+00 2.44E+00 2.54E+00 7.70E-01 1.86E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band:
|
|
1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 8.17041E+00 kpt; spin; max resid(k); each band:
|
|
1.66E+00 1.57E+00 1.15E+00 5.80E+00 2.95E+00 5.11E+00 4.06E+00 8.17E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 2.97600E+00 kpt; spin; max resid(k); each band:
|
|
9.88E-01 1.12E+00 1.56E+00 1.97E+00 1.13E+00 2.35E+00 2.23E+00 2.98E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band:
|
|
1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 2.09390E+01 kpt; spin; max resid(k); each band:
|
|
3.33E+00 3.53E-02 6.28E+00 5.76E-02 1.90E+01 2.09E+01 4.93E-01 4.25E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 4.97533E+00 kpt; spin; max resid(k); each band:
|
|
2.76E+00 1.49E-01 3.66E+00 1.68E+00 4.05E+00 5.52E-01 4.98E+00 1.34E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 4.61113E+00 kpt; spin; max resid(k); each band:
|
|
1.50E+00 2.22E-01 2.40E+00 1.06E+00 4.61E+00 1.76E+00 9.31E-01 1.49E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 1.26362E+01 kpt; spin; max resid(k); each band:
|
|
3.22E+00 6.02E-02 2.68E+00 2.79E-01 1.26E+01 1.43E-01 6.78E+00 3.94E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 7.74012E+00 kpt; spin; max resid(k); each band:
|
|
2.56E+00 2.16E-01 3.62E+00 4.24E-01 1.31E+00 1.71E+00 7.74E+00 1.95E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 3.10128E+00 kpt; spin; max resid(k); each band:
|
|
1.70E+00 5.15E-01 2.95E+00 8.45E-01 2.24E+00 1.25E+00 2.06E+00 3.10E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 4.97533E+00 kpt; spin; max resid(k); each band:
|
|
2.76E+00 1.49E-01 3.66E+00 1.68E+00 4.05E+00 5.52E-01 4.98E+00 1.34E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 1.03904E+01 kpt; spin; max resid(k); each band:
|
|
2.22E-01 7.30E-02 7.14E+00 1.96E-01 1.04E+01 3.19E-01 3.11E+00 4.56E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 7.74012E+00 kpt; spin; max resid(k); each band:
|
|
2.56E+00 2.16E-01 3.62E+00 4.24E-01 1.31E+00 1.71E+00 7.74E+00 1.95E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 4.61113E+00 kpt; spin; max resid(k); each band:
|
|
1.50E+00 2.22E-01 2.40E+00 1.06E+00 4.61E+00 1.76E+00 9.31E-01 1.49E+00
|
|
-1.00E-01-1.00E-01
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 8.00494007E+00 eigvalue= 8.61383512E-01 local= 8.53966610E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.23619809E+01 Hartree= 1.45979927E+00 xc= -6.43925608E-01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.04936677E+00 enl0= 3.97324812E-01 enl1= -5.26992477E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.46490502E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 1.36412004E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.97324715E+00 frxc 2 = 9.07253989E-01
|
|
Resulting in :
|
|
2DEtotal= 0.7052421083E+00 Ha. Also 2DEtotal= 0.191906137227E+02 eV
|
|
(2DErelax= -1.4649050234E+01 Ha. 2DEnonrelax= 1.5354292343E+01 Ha)
|
|
( non-var. 2DEtotal : 1.5383395036E+00 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 : the number of k-points, thanks to the symmetries,
|
|
is reduced to 36 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 8 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 9 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 10 86
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 11 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 13 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 15 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 16 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 17 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 20 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 21 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 25 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 27 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 28 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 29 84
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 30 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 31 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 32 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 33 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 34 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 35 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 36 84
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 8 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 9 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 10 86
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 11 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 13 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 15 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 16 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 17 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 20 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 21 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 25 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 27 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 28 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 29 84
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 30 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 31 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 32 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 33 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 34 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 35 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 36 84
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 36 by node 0
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 2.046E+01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 2.2076E+00; max= 2.0457E+01
|
|
0.0000 0.0000 0.0000 1 9.97039E+00 kpt; spin; max resid(k); each band:
|
|
1.65E+00 8.16E-02 3.79E+00 9.21E+00 8.91E+00 3.09E+00 9.97E+00 9.48E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 8.84400E+00 kpt; spin; max resid(k); each band:
|
|
1.65E+00 1.41E-01 3.10E+00 4.47E+00 5.87E+00 4.95E-01 3.63E+00 8.84E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 1.13664E+01 kpt; spin; max resid(k); each band:
|
|
2.67E+00 6.77E-01 4.24E-01 2.23E-01 8.42E+00 3.77E+00 2.10E+00 1.14E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 4.54709E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 4.60E-01 2.63E+00 2.08E+00 4.55E+00 3.71E+00 2.46E+00 2.85E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 4.79140E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.15E+00 1.82E+00 6.72E-01 3.76E+00 1.74E+00 2.83E+00 4.79E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 4.79140E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.15E+00 1.82E+00 6.72E-01 3.76E+00 1.74E+00 2.83E+00 4.79E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 4.54709E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 4.60E-01 2.63E+00 2.08E+00 4.55E+00 3.71E+00 2.46E+00 2.85E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 3.68251E+00 kpt; spin; max resid(k); each band:
|
|
1.23E+00 9.58E-01 2.31E+00 9.52E-01 2.61E+00 1.71E+00 6.32E-01 3.68E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 3.34399E+00 kpt; spin; max resid(k); each band:
|
|
9.66E-01 1.30E+00 1.55E+00 1.81E+00 1.83E+00 2.76E+00 1.10E+00 3.34E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 3.68251E+00 kpt; spin; max resid(k); each band:
|
|
1.23E+00 9.58E-01 2.31E+00 9.52E-01 2.61E+00 1.71E+00 6.32E-01 3.68E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 1.05431E+01 kpt; spin; max resid(k); each band:
|
|
1.66E+00 1.66E+00 2.32E+00 3.64E+00 9.49E+00 8.85E+00 1.05E+01 9.82E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 8.17041E+00 kpt; spin; max resid(k); each band:
|
|
1.66E+00 1.57E+00 1.15E+00 5.80E+00 2.95E+00 5.11E+00 4.06E+00 8.17E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 5.71297E+00 kpt; spin; max resid(k); each band:
|
|
6.08E-01 2.45E+00 1.19E+00 3.32E+00 4.84E+00 3.46E+00 2.49E+00 5.71E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 8.17041E+00 kpt; spin; max resid(k); each band:
|
|
1.66E+00 1.57E+00 1.15E+00 5.80E+00 2.95E+00 5.11E+00 4.06E+00 8.17E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band:
|
|
1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band:
|
|
1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 2.54391E+00 kpt; spin; max resid(k); each band:
|
|
9.74E-01 1.18E+00 1.65E+00 1.47E+00 2.44E+00 2.54E+00 7.70E-01 1.86E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 2.97600E+00 kpt; spin; max resid(k); each band:
|
|
9.88E-01 1.12E+00 1.56E+00 1.97E+00 1.13E+00 2.35E+00 2.23E+00 2.98E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 2.54391E+00 kpt; spin; max resid(k); each band:
|
|
9.74E-01 1.18E+00 1.65E+00 1.47E+00 2.44E+00 2.54E+00 7.70E-01 1.86E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 2.97600E+00 kpt; spin; max resid(k); each band:
|
|
9.88E-01 1.12E+00 1.56E+00 1.97E+00 1.13E+00 2.35E+00 2.23E+00 2.98E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band:
|
|
1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band:
|
|
1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 2.04566E+01 kpt; spin; max resid(k); each band:
|
|
3.33E+00 3.53E-02 6.28E+00 5.76E-02 2.05E+01 1.95E+01 3.31E+00 1.43E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 1.26362E+01 kpt; spin; max resid(k); each band:
|
|
3.22E+00 6.02E-02 2.68E+00 2.79E-01 1.26E+01 1.43E-01 6.78E+00 3.94E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 1.03904E+01 kpt; spin; max resid(k); each band:
|
|
2.22E-01 7.30E-02 7.14E+00 1.96E-01 1.04E+01 3.19E-01 3.11E+00 4.56E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 4.97533E+00 kpt; spin; max resid(k); each band:
|
|
2.76E+00 1.49E-01 3.66E+00 1.68E+00 4.05E+00 5.52E-01 4.98E+00 1.34E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 7.74012E+00 kpt; spin; max resid(k); each band:
|
|
2.56E+00 2.16E-01 3.62E+00 4.24E-01 1.31E+00 1.71E+00 7.74E+00 1.95E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 7.74012E+00 kpt; spin; max resid(k); each band:
|
|
2.56E+00 2.16E-01 3.62E+00 4.24E-01 1.31E+00 1.71E+00 7.74E+00 1.95E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 4.97533E+00 kpt; spin; max resid(k); each band:
|
|
2.76E+00 1.49E-01 3.66E+00 1.68E+00 4.05E+00 5.52E-01 4.98E+00 1.34E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 4.61113E+00 kpt; spin; max resid(k); each band:
|
|
1.50E+00 2.22E-01 2.40E+00 1.06E+00 4.61E+00 1.76E+00 9.31E-01 1.49E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 3.10128E+00 kpt; spin; max resid(k); each band:
|
|
1.70E+00 5.15E-01 2.95E+00 8.45E-01 2.24E+00 1.25E+00 2.06E+00 3.10E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 4.61113E+00 kpt; spin; max resid(k); each band:
|
|
1.50E+00 2.22E-01 2.40E+00 1.06E+00 4.61E+00 1.76E+00 9.31E-01 1.49E+00
|
|
-1.00E-01-1.00E-01
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 8.00496001E+00 eigvalue= 8.61389519E-01 local= 8.53946968E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.23619809E+01 Hartree= 1.45979927E+00 xc= -6.43925606E-01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.04935037E+00 enl0= 3.97335206E-01 enl1= -5.26992010E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.46490453E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 1.36412004E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.97324715E+00 frxc 2 = 9.07253989E-01
|
|
Resulting in :
|
|
2DEtotal= 0.7052470716E+00 Ha. Also 2DEtotal= 0.191907487815E+02 eV
|
|
(2DErelax= -1.4649045271E+01 Ha. 2DEnonrelax= 1.5354292343E+01 Ha)
|
|
( non-var. 2DEtotal : 1.5383418429E+00 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 : the number of k-points, thanks to the symmetries,
|
|
is reduced to 36 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 8 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 9 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 10 86
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 11 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 13 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 15 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 16 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 17 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 20 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 21 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 25 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 27 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 28 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 29 84
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 30 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 31 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 32 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 33 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 34 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 35 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 36 84
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 8 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 9 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 10 86
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 11 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 12 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 13 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 14 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 15 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 16 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 17 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 20 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 21 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 25 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 27 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 28 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 29 84
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 30 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 31 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 32 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 33 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 34 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 35 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 36 84
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 36 by node 0
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 2.867E+01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 5.5090E+00; max= 2.8668E+01
|
|
0.0000 0.0000 0.0000 1 2.36130E+01 kpt; spin; max resid(k); each band:
|
|
5.07E+00 3.63E+00 1.32E+00 2.76E+00 2.77E+00 2.36E+01 2.53E+00 2.74E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 2.29344E+01 kpt; spin; max resid(k); each band:
|
|
4.97E+00 4.42E+00 1.11E+00 4.30E+00 6.46E+00 1.28E+01 9.82E-01 2.29E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 2.86680E+01 kpt; spin; max resid(k); each band:
|
|
6.86E+00 2.19E+00 8.79E+00 5.67E+00 1.83E+00 1.69E+00 6.38E-01 2.87E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 2.29344E+01 kpt; spin; max resid(k); each band:
|
|
4.97E+00 4.42E+00 1.11E+00 4.30E+00 6.46E+00 1.28E+01 9.82E-01 2.29E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 1.11235E+01 kpt; spin; max resid(k); each band:
|
|
4.70E+00 4.25E+00 2.75E+00 6.91E+00 3.74E+00 1.08E+01 1.11E+01 4.31E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 1.11235E+01 kpt; spin; max resid(k); each band:
|
|
4.70E+00 4.25E+00 2.75E+00 6.91E+00 3.74E+00 1.08E+01 1.11E+01 4.31E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 2.29344E+01 kpt; spin; max resid(k); each band:
|
|
4.97E+00 4.42E+00 1.11E+00 4.30E+00 6.46E+00 1.28E+01 9.82E-01 2.29E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 2.86680E+01 kpt; spin; max resid(k); each band:
|
|
6.86E+00 2.19E+00 8.79E+00 5.67E+00 1.83E+00 1.69E+00 6.38E-01 2.87E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 1.11235E+01 kpt; spin; max resid(k); each band:
|
|
4.70E+00 4.25E+00 2.75E+00 6.91E+00 3.74E+00 1.08E+01 1.11E+01 4.31E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 2.86680E+01 kpt; spin; max resid(k); each band:
|
|
6.86E+00 2.19E+00 8.79E+00 5.67E+00 1.83E+00 1.69E+00 6.38E-01 2.87E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 2.14085E+01 kpt; spin; max resid(k); each band:
|
|
4.71E+00 2.91E+00 3.69E+00 2.14E+01 5.18E+00 5.18E+00 5.16E+00 5.16E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 1.80980E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 3.16E+00 5.48E+00 3.52E+00 6.24E+00 1.81E+01 2.45E+00 1.63E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 1.31530E+01 kpt; spin; max resid(k); each band:
|
|
2.27E+00 6.33E+00 5.32E+00 4.24E+00 9.11E+00 6.61E+00 2.11E+00 1.32E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 1.80980E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 3.16E+00 5.48E+00 3.52E+00 6.24E+00 1.81E+01 2.45E+00 1.63E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 1.80980E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 3.16E+00 5.48E+00 3.52E+00 6.24E+00 1.81E+01 2.45E+00 1.63E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 1.22907E+01 kpt; spin; max resid(k); each band:
|
|
4.57E+00 2.77E+00 2.55E+00 8.99E+00 6.99E+00 1.23E+01 7.37E+00 6.99E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 1.22907E+01 kpt; spin; max resid(k); each band:
|
|
4.57E+00 2.77E+00 2.55E+00 8.99E+00 6.99E+00 1.23E+01 7.37E+00 6.99E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 1.80980E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 3.16E+00 5.48E+00 3.52E+00 6.24E+00 1.81E+01 2.45E+00 1.63E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 1.31530E+01 kpt; spin; max resid(k); each band:
|
|
2.27E+00 6.33E+00 5.32E+00 4.24E+00 9.11E+00 6.61E+00 2.11E+00 1.32E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 1.22907E+01 kpt; spin; max resid(k); each band:
|
|
4.57E+00 2.77E+00 2.55E+00 8.99E+00 6.99E+00 1.23E+01 7.37E+00 6.99E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 1.31530E+01 kpt; spin; max resid(k); each band:
|
|
2.27E+00 6.33E+00 5.32E+00 4.24E+00 9.11E+00 6.61E+00 2.11E+00 1.32E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 1.22907E+01 kpt; spin; max resid(k); each band:
|
|
4.57E+00 2.77E+00 2.55E+00 8.99E+00 6.99E+00 1.23E+01 7.37E+00 6.99E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 1.80980E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 3.16E+00 5.48E+00 3.52E+00 6.24E+00 1.81E+01 2.45E+00 1.63E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 1.80980E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 3.16E+00 5.48E+00 3.52E+00 6.24E+00 1.81E+01 2.45E+00 1.63E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 1.22907E+01 kpt; spin; max resid(k); each band:
|
|
4.57E+00 2.77E+00 2.55E+00 8.99E+00 6.99E+00 1.23E+01 7.37E+00 6.99E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 1.22907E+01 kpt; spin; max resid(k); each band:
|
|
4.57E+00 2.77E+00 2.55E+00 8.99E+00 6.99E+00 1.23E+01 7.37E+00 6.99E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 2.17855E+01 kpt; spin; max resid(k); each band:
|
|
6.07E+00 1.44E+00 2.18E+01 4.14E+00 5.46E+00 5.46E+00 1.13E+01 1.13E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 1.28440E+01 kpt; spin; max resid(k); each band:
|
|
6.22E+00 1.60E+00 9.63E+00 5.94E+00 1.28E+01 4.37E+00 1.88E+00 1.07E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 2.40758E+01 kpt; spin; max resid(k); each band:
|
|
6.36E-01 1.99E+00 1.20E+01 3.71E+00 2.41E+01 5.88E+00 9.80E-01 1.20E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 1.28440E+01 kpt; spin; max resid(k); each band:
|
|
6.22E+00 1.60E+00 9.63E+00 5.94E+00 1.28E+01 4.37E+00 1.88E+00 1.07E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 2.08075E+01 kpt; spin; max resid(k); each band:
|
|
5.25E+00 2.30E+00 1.68E+00 3.23E+00 2.08E+01 7.08E+00 3.73E+00 1.30E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 2.08075E+01 kpt; spin; max resid(k); each band:
|
|
5.25E+00 2.30E+00 1.68E+00 3.23E+00 2.08E+01 7.08E+00 3.73E+00 1.30E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 1.28440E+01 kpt; spin; max resid(k); each band:
|
|
6.22E+00 1.60E+00 9.63E+00 5.94E+00 1.28E+01 4.37E+00 1.88E+00 1.07E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 2.40758E+01 kpt; spin; max resid(k); each band:
|
|
6.36E-01 1.99E+00 1.20E+01 3.71E+00 2.41E+01 5.88E+00 9.80E-01 1.20E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 2.08075E+01 kpt; spin; max resid(k); each band:
|
|
5.25E+00 2.30E+00 1.68E+00 3.23E+00 2.08E+01 7.08E+00 3.73E+00 1.30E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 2.40758E+01 kpt; spin; max resid(k); each band:
|
|
6.36E-01 1.99E+00 1.20E+01 3.71E+00 2.41E+01 5.88E+00 9.80E-01 1.20E+01
|
|
-1.00E-01-1.00E-01
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.69383072E+01 eigvalue= 2.81667404E+00 local= 1.67482467E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.22027500E+02 Hartree= 2.86490619E+01 xc= -4.83182235E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 1.02297469E+01 enl0= 1.27219434E+00 enl1= -1.79619273E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -7.32404402E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 3.29837502E+01 fr.nonlo= 6.80566383E+00 Ewald= 5.92326231E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -5.13397478E+00 frxc 2 = 2.13160140E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2277922357E+02 Ha. Also 2DEtotal= 0.619854196727E+03 eV
|
|
(2DErelax= -7.3240440158E+01 Ha. 2DEnonrelax= 9.6019663733E+01 Ha)
|
|
( non-var. 2DEtotal : 2.6024950266E+01 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- 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 1.5383393711 0.0000000000
|
|
1 1 2 1 -0.7692920496 0.0000000000
|
|
1 1 3 1 -0.0000003020 0.0000000000
|
|
1 1 1 2 -1.5719939709 0.0000000000
|
|
1 1 2 2 0.7861221661 -0.0000000000
|
|
1 1 3 2 -0.0000003439 0.0000000000
|
|
|
|
2 1 1 1 -0.7692945713 0.0000000000
|
|
2 1 2 1 1.5383417005 0.0000000000
|
|
2 1 3 1 0.0000003342 0.0000000000
|
|
2 1 1 2 0.7861218532 -0.0000000000
|
|
2 1 2 2 -1.5720019472 -0.0000000000
|
|
2 1 3 2 0.0000003454 0.0000000000
|
|
|
|
3 1 1 1 0.0000001351 0.0000000000
|
|
3 1 2 1 -0.0000001182 0.0000000000
|
|
3 1 3 1 26.0249482435 0.0000000000
|
|
3 1 1 2 -0.0000001198 0.0000000000
|
|
3 1 2 2 0.0000001025 0.0000000000
|
|
3 1 3 2 -26.4538020388 0.0000000000
|
|
|
|
1 2 1 1 -1.5719940081 -0.0000000000
|
|
1 2 2 1 0.7861221738 0.0000000000
|
|
1 2 3 1 0.0000003430 -0.0000000000
|
|
1 2 1 2 1.5383395036 0.0000000000
|
|
1 2 2 2 -0.7692921273 0.0000000000
|
|
1 2 3 2 0.0000002974 0.0000000000
|
|
|
|
2 2 1 1 0.7861218737 0.0000000000
|
|
2 2 2 1 -1.5720019652 0.0000000000
|
|
2 2 3 1 -0.0000003425 -0.0000000000
|
|
2 2 1 2 -0.7692946238 0.0000000000
|
|
2 2 2 2 1.5383418429 0.0000000000
|
|
2 2 3 2 -0.0000003323 0.0000000000
|
|
|
|
3 2 1 1 0.0000001303 -0.0000000000
|
|
3 2 2 1 -0.0000001340 -0.0000000000
|
|
3 2 3 1 -26.4538020139 -0.0000000000
|
|
3 2 1 2 -0.0000001084 0.0000000000
|
|
3 2 2 2 0.0000000961 0.0000000000
|
|
3 2 3 2 26.0249502656 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 0.0494737543 0.0000000000
|
|
1 1 2 1 -0.0000045441 0.0000000000
|
|
1 1 3 1 -0.0000000061 0.0000000000
|
|
1 1 1 2 -0.0505561028 0.0000000000
|
|
1 1 2 2 0.0000046487 0.0000000000
|
|
1 1 3 2 -0.0000000070 0.0000000000
|
|
|
|
2 1 1 1 -0.0000046377 0.0000000000
|
|
2 1 2 1 0.0494685530 0.0000000000
|
|
2 1 3 1 0.0000000043 0.0000000000
|
|
2 1 1 2 0.0000046371 0.0000000000
|
|
2 1 2 2 -0.0505510837 -0.0000000000
|
|
2 1 3 2 0.0000000041 0.0000000000
|
|
|
|
3 1 1 1 0.0000000027 0.0000000000
|
|
3 1 2 1 -0.0000000012 0.0000000000
|
|
3 1 3 1 0.3319557932 0.0000000000
|
|
3 1 1 2 -0.0000000024 0.0000000000
|
|
3 1 2 2 0.0000000010 0.0000000000
|
|
3 1 3 2 -0.3374259482 0.0000000000
|
|
|
|
1 2 1 1 -0.0505561040 -0.0000000000
|
|
1 2 2 1 0.0000046483 -0.0000000000
|
|
1 2 3 1 0.0000000069 -0.0000000000
|
|
1 2 1 2 0.0494737585 0.0000000000
|
|
1 2 2 2 -0.0000045445 0.0000000000
|
|
1 2 3 2 0.0000000060 0.0000000000
|
|
|
|
2 2 1 1 0.0000046371 -0.0000000000
|
|
2 2 2 1 -0.0505510843 0.0000000000
|
|
2 2 3 1 -0.0000000040 -0.0000000000
|
|
2 2 1 2 -0.0000046372 0.0000000000
|
|
2 2 2 2 0.0494685578 0.0000000000
|
|
2 2 3 2 -0.0000000043 0.0000000000
|
|
|
|
3 2 1 1 0.0000000026 -0.0000000000
|
|
3 2 2 1 -0.0000000016 -0.0000000000
|
|
3 2 3 1 -0.3374259479 -0.0000000000
|
|
3 2 1 2 -0.0000000022 0.0000000000
|
|
3 2 2 2 0.0000000010 0.0000000000
|
|
3 2 3 2 0.3319558190 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
-2.503469E-04 -1.113693E-04 -1.113585E-04 1.070468E-03 1.070581E-03
|
|
2.769363E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -5.494479E+01 -2.444273E+01 -2.444037E+01 2.349406E+02 2.349654E+02
|
|
- 6.078048E+02
|
|
|
|
================================================================================
|
|
== DATASET 9 ==================================================================
|
|
- nproc = 1
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 7.
|
|
|
|
mkfilename : get1den/=0, take file _DEN from output of DATASET 3.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
|
|
R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
|
|
R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
|
|
Unit cell volume ucvol= 2.3843101E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.5000 0.0000 0.0000 ngfft= 10 10 16
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 1.79639
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
|
|
- Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994
|
|
- 22.00000 4.00000 940714 znucl, zion, pspdat
|
|
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 66.67453488
|
|
--- l ekb(1:nproj) -->
|
|
1 0.915537
|
|
2 -8.015692
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
==> 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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 1 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 3 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 6 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 8 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 13 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 14 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 15 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 16 88
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 17 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 19 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 21 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 22 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 24 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 29 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 30 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 31 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 33 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 35 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 37 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 38 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 39 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 40 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 45 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 46 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 47 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 48 94
|
|
- newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 49 82
|
|
- newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 1.509E+01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 2.2079E+00; max= 1.5089E+01
|
|
0.0000 0.0000 0.0000 1 8.35179E+00 kpt; spin; max resid(k); each band:
|
|
2.02E+00 1.42E-01 4.06E+00 6.26E+00 7.52E+00 2.04E+00 6.41E+00 8.35E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 4.93416E+00 kpt; spin; max resid(k); each band:
|
|
1.73E+00 5.32E-01 3.23E+00 2.21E+00 4.93E+00 3.79E+00 2.85E+00 2.85E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 3.52015E+00 kpt; spin; max resid(k); each band:
|
|
1.31E+00 1.18E+00 2.65E+00 1.07E+00 2.88E+00 2.12E+00 8.11E-01 3.52E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 4.93403E+00 kpt; spin; max resid(k); each band:
|
|
1.73E+00 5.32E-01 3.23E+00 2.21E+00 4.93E+00 3.79E+00 2.84E+00 2.85E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 9.48931E+00 kpt; spin; max resid(k); each band:
|
|
2.01E+00 2.07E-01 3.46E+00 4.56E+00 4.86E+00 6.11E-01 3.80E+00 9.49E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 5.26559E+00 kpt; spin; max resid(k); each band:
|
|
1.70E+00 1.29E+00 2.08E+00 7.46E-01 4.26E+00 1.68E+00 2.78E+00 5.27E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 3.62989E+00 kpt; spin; max resid(k); each band:
|
|
1.15E+00 1.56E+00 1.65E+00 1.88E+00 2.04E+00 2.72E+00 1.03E+00 3.63E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 4.80938E+00 kpt; spin; max resid(k); each band:
|
|
1.76E+00 5.32E-01 3.20E+00 2.33E+00 4.81E+00 3.81E+00 2.84E+00 3.10E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 1.00492E+01 kpt; spin; max resid(k); each band:
|
|
2.83E+00 7.91E-01 3.79E-01 2.68E-01 7.16E+00 3.64E+00 2.08E+00 1.00E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 5.68826E+00 kpt; spin; max resid(k); each band:
|
|
1.75E+00 1.35E+00 2.18E+00 7.17E-01 4.44E+00 1.73E+00 2.91E+00 5.69E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 3.62146E+00 kpt; spin; max resid(k); each band:
|
|
1.36E+00 1.12E+00 2.58E+00 1.08E+00 2.48E+00 1.96E+00 8.02E-01 3.62E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 5.68784E+00 kpt; spin; max resid(k); each band:
|
|
1.75E+00 1.35E+00 2.18E+00 7.17E-01 4.44E+00 1.73E+00 2.91E+00 5.69E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 9.48931E+00 kpt; spin; max resid(k); each band:
|
|
2.01E+00 2.07E-01 3.46E+00 4.56E+00 4.86E+00 6.11E-01 3.80E+00 9.49E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 4.80931E+00 kpt; spin; max resid(k); each band:
|
|
1.76E+00 5.32E-01 3.20E+00 2.33E+00 4.81E+00 3.81E+00 2.84E+00 3.10E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 3.62989E+00 kpt; spin; max resid(k); each band:
|
|
1.15E+00 1.56E+00 1.65E+00 1.88E+00 2.04E+00 2.72E+00 1.03E+00 3.63E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 5.26539E+00 kpt; spin; max resid(k); each band:
|
|
1.70E+00 1.29E+00 2.08E+00 7.46E-01 4.26E+00 1.68E+00 2.78E+00 5.27E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 8.60757E+00 kpt; spin; max resid(k); each band:
|
|
2.01E+00 1.93E+00 2.26E+00 2.59E+00 6.11E+00 7.82E+00 6.51E+00 8.61E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 4.24767E+00 kpt; spin; max resid(k); each band:
|
|
1.73E+00 1.68E+00 2.32E+00 2.40E+00 4.00E+00 4.25E+00 3.28E+00 3.65E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 2.95571E+00 kpt; spin; max resid(k); each band:
|
|
1.22E+00 1.28E+00 1.94E+00 1.61E+00 2.64E+00 2.96E+00 9.38E-01 2.33E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 4.24769E+00 kpt; spin; max resid(k); each band:
|
|
1.73E+00 1.68E+00 2.32E+00 2.40E+00 4.00E+00 4.25E+00 3.28E+00 3.65E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 7.49135E+00 kpt; spin; max resid(k); each band:
|
|
2.00E+00 1.82E+00 1.20E+00 5.51E+00 2.65E+00 3.90E+00 4.20E+00 7.49E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 5.59179E+00 kpt; spin; max resid(k); each band:
|
|
1.69E+00 1.44E+00 2.24E+00 1.67E+00 2.06E+00 1.84E+00 4.91E+00 5.59E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 3.41888E+00 kpt; spin; max resid(k); each band:
|
|
1.18E+00 1.36E+00 1.74E+00 2.23E+00 1.29E+00 2.56E+00 2.52E+00 3.42E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 4.02012E+00 kpt; spin; max resid(k); each band:
|
|
1.75E+00 1.67E+00 2.31E+00 2.41E+00 3.95E+00 4.02E+00 2.98E+00 3.46E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 5.92411E+00 kpt; spin; max resid(k); each band:
|
|
7.35E-01 2.70E+00 1.29E+00 3.38E+00 3.89E+00 3.22E+00 2.47E+00 5.92E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 5.80195E+00 kpt; spin; max resid(k); each band:
|
|
1.74E+00 1.46E+00 2.25E+00 1.60E+00 2.06E+00 1.78E+00 5.09E+00 5.80E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 2.66125E+00 kpt; spin; max resid(k); each band:
|
|
1.16E+00 1.33E+00 1.71E+00 1.51E+00 2.25E+00 2.66E+00 9.43E-01 1.97E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 5.80154E+00 kpt; spin; max resid(k); each band:
|
|
1.74E+00 1.46E+00 2.25E+00 1.60E+00 2.06E+00 1.78E+00 5.09E+00 5.80E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 7.49151E+00 kpt; spin; max resid(k); each band:
|
|
2.00E+00 1.82E+00 1.20E+00 5.51E+00 2.65E+00 3.90E+00 4.20E+00 7.49E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 4.02008E+00 kpt; spin; max resid(k); each band:
|
|
1.75E+00 1.67E+00 2.31E+00 2.41E+00 3.95E+00 4.02E+00 2.98E+00 3.46E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 3.41888E+00 kpt; spin; max resid(k); each band:
|
|
1.18E+00 1.36E+00 1.74E+00 2.23E+00 1.29E+00 2.56E+00 2.52E+00 3.42E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 5.59157E+00 kpt; spin; max resid(k); each band:
|
|
1.69E+00 1.44E+00 2.24E+00 1.67E+00 2.06E+00 1.84E+00 4.91E+00 5.59E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 1.50885E+01 kpt; spin; max resid(k); each band:
|
|
5.04E-02 3.97E+00 1.93E-01 4.70E+00 3.97E-01 3.80E+00 1.28E+01 1.51E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 5.65094E+00 kpt; spin; max resid(k); each band:
|
|
1.63E-01 3.30E+00 1.76E+00 4.13E+00 6.30E-01 4.21E+00 1.41E+00 5.65E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 5.42690E+00 kpt; spin; max resid(k); each band:
|
|
2.48E-01 1.99E+00 1.19E+00 2.49E+00 2.05E+00 5.43E+00 1.74E+00 1.23E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 5.65045E+00 kpt; spin; max resid(k); each band:
|
|
1.63E-01 3.30E+00 1.76E+00 4.13E+00 6.30E-01 4.21E+00 1.41E+00 5.65E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 1.02780E+01 kpt; spin; max resid(k); each band:
|
|
7.22E-02 3.82E+00 3.21E-01 2.55E+00 2.53E-01 1.03E+01 4.18E+00 6.60E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 8.79456E+00 kpt; spin; max resid(k); each band:
|
|
2.20E-01 3.02E+00 4.42E-01 4.30E+00 1.74E+00 1.41E+00 1.98E+00 8.79E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 3.27288E+00 kpt; spin; max resid(k); each band:
|
|
5.16E-01 1.98E+00 8.58E-01 3.27E+00 1.22E+00 2.55E+00 3.08E+00 2.54E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 5.25379E+00 kpt; spin; max resid(k); each band:
|
|
1.62E-01 3.31E+00 1.79E+00 4.13E+00 6.32E-01 3.57E+00 1.48E+00 5.25E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 7.63833E+00 kpt; spin; max resid(k); each band:
|
|
9.68E-02 3.48E-01 1.94E-01 7.64E+00 3.49E-01 7.59E+00 4.57E+00 3.14E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 9.05639E+00 kpt; spin; max resid(k); each band:
|
|
2.18E-01 3.08E+00 4.49E-01 4.32E+00 1.82E+00 1.35E+00 2.04E+00 9.06E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 4.12295E+00 kpt; spin; max resid(k); each band:
|
|
2.29E-01 1.88E+00 1.08E+00 2.53E+00 1.80E+00 4.12E+00 1.52E+00 1.20E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 9.05557E+00 kpt; spin; max resid(k); each band:
|
|
2.18E-01 3.08E+00 4.49E-01 4.32E+00 1.82E+00 1.35E+00 2.04E+00 9.06E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 1.02780E+01 kpt; spin; max resid(k); each band:
|
|
7.22E-02 3.82E+00 3.21E-01 2.55E+00 2.53E-01 1.03E+01 4.18E+00 6.60E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 5.25457E+00 kpt; spin; max resid(k); each band:
|
|
1.62E-01 3.31E+00 1.79E+00 4.13E+00 6.32E-01 3.57E+00 1.48E+00 5.25E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 3.27288E+00 kpt; spin; max resid(k); each band:
|
|
5.16E-01 1.98E+00 8.58E-01 3.27E+00 1.22E+00 2.55E+00 3.08E+00 2.54E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 8.79374E+00 kpt; spin; max resid(k); each band:
|
|
2.20E-01 3.02E+00 4.42E-01 4.30E+00 1.74E+00 1.41E+00 1.98E+00 8.79E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 8.60757E+00 kpt; spin; max resid(k); each band:
|
|
2.01E+00 1.93E+00 2.26E+00 2.59E+00 6.11E+00 7.82E+00 6.51E+00 8.61E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 4.24767E+00 kpt; spin; max resid(k); each band:
|
|
1.73E+00 1.68E+00 2.32E+00 2.40E+00 4.00E+00 4.25E+00 3.28E+00 3.65E+00
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.00449637E+01 eigvalue= 1.05319488E+00 local= 9.04586353E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -5.31660244E+01 Hartree= 1.51806498E+01 xc= -2.42545611E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.47963874E+00 enl0= 4.97679028E-01 enl1= -7.12314584E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.15539138E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 2.77402616E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -2.08392688E+00 frxc 2 = 9.07253828E-01
|
|
Resulting in :
|
|
2DEtotal= 0.1006584024E+02 Ha. Also 2DEtotal= 0.273905442513E+03 eV
|
|
(2DErelax= -3.1553913826E+01 Ha. 2DEnonrelax= 4.1619754061E+01 Ha)
|
|
( non-var. 2DEtotal : 1.1475168951E+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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 1 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 3 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 6 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 8 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 13 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 14 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 15 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 16 88
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 17 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 19 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 21 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 22 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 24 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 29 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 30 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 31 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 33 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 35 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 37 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 38 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 39 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 40 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 45 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 46 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 47 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 48 94
|
|
- newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 49 82
|
|
- newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 1.611E+01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 2.1403E+00; max= 1.6110E+01
|
|
0.0000 0.0000 0.0000 1 8.85994E+00 kpt; spin; max resid(k); each band:
|
|
1.79E+00 9.32E-02 3.86E+00 7.28E+00 8.26E+00 2.51E+00 8.02E+00 8.86E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 8.83200E+00 kpt; spin; max resid(k); each band:
|
|
1.76E+00 1.56E-01 3.33E+00 4.40E+00 5.78E+00 5.17E-01 3.85E+00 8.83E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 1.03729E+01 kpt; spin; max resid(k); each band:
|
|
2.63E+00 6.89E-01 4.67E-01 2.37E-01 8.75E+00 3.92E+00 2.21E+00 1.04E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 8.83200E+00 kpt; spin; max resid(k); each band:
|
|
1.76E+00 1.56E-01 3.33E+00 4.40E+00 5.78E+00 5.17E-01 3.85E+00 8.83E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 4.63087E+00 kpt; spin; max resid(k); each band:
|
|
1.58E+00 4.87E-01 2.84E+00 2.27E+00 4.63E+00 3.74E+00 2.51E+00 3.06E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 4.84802E+00 kpt; spin; max resid(k); each band:
|
|
1.52E+00 1.15E+00 1.87E+00 6.34E-01 3.78E+00 1.68E+00 2.76E+00 4.85E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 4.84798E+00 kpt; spin; max resid(k); each band:
|
|
1.52E+00 1.15E+00 1.87E+00 6.34E-01 3.78E+00 1.68E+00 2.76E+00 4.85E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 4.63070E+00 kpt; spin; max resid(k); each band:
|
|
1.58E+00 4.87E-01 2.84E+00 2.27E+00 4.63E+00 3.74E+00 2.51E+00 3.06E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 2.89270E+00 kpt; spin; max resid(k); each band:
|
|
1.30E+00 9.98E-01 2.49E+00 1.03E+00 2.32E+00 1.72E+00 5.97E-01 2.89E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 3.47473E+00 kpt; spin; max resid(k); each band:
|
|
1.12E+00 1.35E+00 1.63E+00 1.86E+00 2.09E+00 2.68E+00 1.04E+00 3.47E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 2.89270E+00 kpt; spin; max resid(k); each band:
|
|
1.30E+00 9.98E-01 2.49E+00 1.03E+00 2.32E+00 1.72E+00 5.97E-01 2.89E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 3.47462E+00 kpt; spin; max resid(k); each band:
|
|
1.12E+00 1.35E+00 1.63E+00 1.86E+00 2.09E+00 2.68E+00 1.04E+00 3.47E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 4.63070E+00 kpt; spin; max resid(k); each band:
|
|
1.58E+00 4.87E-01 2.84E+00 2.27E+00 4.63E+00 3.74E+00 2.51E+00 3.06E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 4.63071E+00 kpt; spin; max resid(k); each band:
|
|
1.58E+00 4.87E-01 2.84E+00 2.27E+00 4.63E+00 3.74E+00 2.51E+00 3.06E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 4.84798E+00 kpt; spin; max resid(k); each band:
|
|
1.52E+00 1.15E+00 1.87E+00 6.34E-01 3.78E+00 1.68E+00 2.76E+00 4.85E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 4.84798E+00 kpt; spin; max resid(k); each band:
|
|
1.52E+00 1.15E+00 1.87E+00 6.34E-01 3.78E+00 1.68E+00 2.76E+00 4.85E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 8.37632E+00 kpt; spin; max resid(k); each band:
|
|
1.78E+00 1.75E+00 2.18E+00 2.94E+00 7.28E+00 7.61E+00 8.02E+00 8.38E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 7.93480E+00 kpt; spin; max resid(k); each band:
|
|
1.77E+00 1.67E+00 1.28E+00 5.77E+00 3.06E+00 5.04E+00 4.63E+00 7.93E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 6.61736E+00 kpt; spin; max resid(k); each band:
|
|
6.46E-01 2.52E+00 1.29E+00 3.50E+00 5.46E+00 3.99E+00 2.58E+00 6.62E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 7.93476E+00 kpt; spin; max resid(k); each band:
|
|
1.77E+00 1.67E+00 1.28E+00 5.77E+00 3.06E+00 5.04E+00 4.63E+00 7.93E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 3.84559E+00 kpt; spin; max resid(k); each band:
|
|
1.57E+00 1.50E+00 2.08E+00 2.33E+00 3.85E+00 3.84E+00 2.63E+00 3.28E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 5.14846E+00 kpt; spin; max resid(k); each band:
|
|
1.52E+00 1.27E+00 2.00E+00 1.53E+00 1.95E+00 1.79E+00 4.49E+00 5.15E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 5.14841E+00 kpt; spin; max resid(k); each band:
|
|
1.52E+00 1.27E+00 2.00E+00 1.53E+00 1.95E+00 1.79E+00 4.49E+00 5.15E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 3.84553E+00 kpt; spin; max resid(k); each band:
|
|
1.57E+00 1.50E+00 2.08E+00 2.33E+00 3.85E+00 3.84E+00 2.63E+00 3.28E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 2.46808E+00 kpt; spin; max resid(k); each band:
|
|
1.04E+00 1.27E+00 1.65E+00 1.45E+00 2.12E+00 2.47E+00 7.22E-01 1.94E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 3.11399E+00 kpt; spin; max resid(k); each band:
|
|
1.13E+00 1.23E+00 1.65E+00 2.02E+00 1.17E+00 2.30E+00 2.46E+00 3.11E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 2.46808E+00 kpt; spin; max resid(k); each band:
|
|
1.04E+00 1.27E+00 1.65E+00 1.45E+00 2.12E+00 2.47E+00 7.22E-01 1.94E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 3.11390E+00 kpt; spin; max resid(k); each band:
|
|
1.13E+00 1.23E+00 1.65E+00 2.02E+00 1.17E+00 2.30E+00 2.46E+00 3.11E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 3.84553E+00 kpt; spin; max resid(k); each band:
|
|
1.57E+00 1.50E+00 2.08E+00 2.33E+00 3.85E+00 3.84E+00 2.63E+00 3.28E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 3.84556E+00 kpt; spin; max resid(k); each band:
|
|
1.57E+00 1.50E+00 2.08E+00 2.33E+00 3.85E+00 3.84E+00 2.63E+00 3.28E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 5.14841E+00 kpt; spin; max resid(k); each band:
|
|
1.52E+00 1.27E+00 2.00E+00 1.53E+00 1.95E+00 1.79E+00 4.49E+00 5.15E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 5.14841E+00 kpt; spin; max resid(k); each band:
|
|
1.52E+00 1.27E+00 2.00E+00 1.53E+00 1.95E+00 1.79E+00 4.49E+00 5.15E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 1.61100E+01 kpt; spin; max resid(k); each band:
|
|
3.80E-02 3.56E+00 1.01E-01 5.16E+00 2.95E+00 1.22E+00 1.43E+01 1.61E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 1.26566E+01 kpt; spin; max resid(k); each band:
|
|
5.75E-02 3.44E+00 3.11E-01 2.67E+00 1.63E-01 1.27E+01 4.03E+00 7.14E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 1.22583E+01 kpt; spin; max resid(k); each band:
|
|
7.31E-02 2.87E-01 2.44E-01 7.36E+00 4.23E-01 1.23E+01 4.97E+00 3.30E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 1.26566E+01 kpt; spin; max resid(k); each band:
|
|
5.75E-02 3.44E+00 3.11E-01 2.67E+00 1.63E-01 1.27E+01 4.03E+00 7.14E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 4.72566E+00 kpt; spin; max resid(k); each band:
|
|
1.54E-01 2.97E+00 1.71E+00 3.81E+00 6.03E-01 3.34E+00 1.39E+00 4.73E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 7.87502E+00 kpt; spin; max resid(k); each band:
|
|
2.06E-01 2.69E+00 4.04E-01 3.88E+00 1.67E+00 1.39E+00 1.91E+00 7.88E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 7.87483E+00 kpt; spin; max resid(k); each band:
|
|
2.06E-01 2.69E+00 4.04E-01 3.88E+00 1.67E+00 1.39E+00 1.91E+00 7.87E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 4.72566E+00 kpt; spin; max resid(k); each band:
|
|
1.54E-01 2.97E+00 1.71E+00 3.81E+00 6.03E-01 3.34E+00 1.39E+00 4.73E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 3.83445E+00 kpt; spin; max resid(k); each band:
|
|
2.25E-01 1.62E+00 1.05E+00 2.48E+00 1.75E+00 3.83E+00 1.48E+00 9.12E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 3.10103E+00 kpt; spin; max resid(k); each band:
|
|
5.13E-01 1.89E+00 8.59E-01 3.10E+00 1.24E+00 2.32E+00 3.06E+00 2.49E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 3.83445E+00 kpt; spin; max resid(k); each band:
|
|
2.25E-01 1.62E+00 1.05E+00 2.48E+00 1.75E+00 3.83E+00 1.48E+00 9.12E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 3.10094E+00 kpt; spin; max resid(k); each band:
|
|
5.13E-01 1.89E+00 8.59E-01 3.10E+00 1.24E+00 2.32E+00 3.06E+00 2.49E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 4.72566E+00 kpt; spin; max resid(k); each band:
|
|
1.54E-01 2.97E+00 1.71E+00 3.81E+00 6.03E-01 3.34E+00 1.39E+00 4.73E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 4.72571E+00 kpt; spin; max resid(k); each band:
|
|
1.54E-01 2.97E+00 1.71E+00 3.82E+00 6.03E-01 3.34E+00 1.39E+00 4.73E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 7.87483E+00 kpt; spin; max resid(k); each band:
|
|
2.06E-01 2.69E+00 4.04E-01 3.88E+00 1.67E+00 1.39E+00 1.91E+00 7.87E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 7.87483E+00 kpt; spin; max resid(k); each band:
|
|
2.06E-01 2.69E+00 4.04E-01 3.88E+00 1.67E+00 1.39E+00 1.91E+00 7.87E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 8.37633E+00 kpt; spin; max resid(k); each band:
|
|
1.78E+00 1.75E+00 2.18E+00 2.94E+00 7.28E+00 7.61E+00 8.02E+00 8.38E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 7.93480E+00 kpt; spin; max resid(k); each band:
|
|
1.77E+00 1.67E+00 1.28E+00 5.77E+00 3.06E+00 5.04E+00 4.63E+00 7.93E+00
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 8.63192465E+00 eigvalue= 9.28532094E-01 local= 8.85160659E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.28276334E+01 Hartree= 1.63001519E+00 xc= -8.88824756E-01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 1.70620770E+00 enl0= 4.40153631E-01 enl1= -5.82138966E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.53158539E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 5.46030299E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -2.01062850E+00 frxc 2 = 9.07253828E-01
|
|
Resulting in :
|
|
2DEtotal= 0.4097239885E+01 Ha. Also 2DEtotal= 0.111491567272E+03 eV
|
|
(2DErelax= -1.5315853894E+01 Ha. 2DEnonrelax= 1.9413093779E+01 Ha)
|
|
( non-var. 2DEtotal : 5.0885822496E+00 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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 1 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 3 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 6 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 8 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 13 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 14 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 15 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 16 88
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 17 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 19 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 21 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 22 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 24 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 29 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 30 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 31 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 33 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 35 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 37 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 38 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 39 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 40 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 45 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 46 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 47 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 48 94
|
|
- newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 49 82
|
|
- newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 2.684E+01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 5.3110E+00; max= 2.6840E+01
|
|
0.0000 0.0000 0.0000 1 2.35091E+01 kpt; spin; max resid(k); each band:
|
|
4.90E+00 3.48E+00 8.31E-01 2.28E+00 2.11E+00 2.35E+01 2.46E+00 2.39E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 2.24360E+01 kpt; spin; max resid(k); each band:
|
|
4.84E+00 4.37E+00 9.43E-01 4.34E+00 6.00E+00 1.25E+01 9.60E-01 2.24E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 2.63493E+01 kpt; spin; max resid(k); each band:
|
|
6.82E+00 2.21E+00 8.96E+00 5.84E+00 2.44E+00 1.42E+00 5.98E-01 2.63E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 2.24360E+01 kpt; spin; max resid(k); each band:
|
|
4.84E+00 4.37E+00 9.43E-01 4.34E+00 6.00E+00 1.25E+01 9.60E-01 2.24E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 2.40845E+01 kpt; spin; max resid(k); each band:
|
|
4.85E+00 4.30E+00 8.88E-01 4.29E+00 5.81E+00 1.26E+01 1.03E+00 2.41E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 1.05320E+01 kpt; spin; max resid(k); each band:
|
|
4.62E+00 4.11E+00 2.69E+00 6.44E+00 3.36E+00 1.01E+01 1.05E+01 3.89E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 1.05320E+01 kpt; spin; max resid(k); each band:
|
|
4.62E+00 4.11E+00 2.69E+00 6.44E+00 3.36E+00 1.01E+01 1.05E+01 3.89E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 2.40845E+01 kpt; spin; max resid(k); each band:
|
|
4.85E+00 4.30E+00 8.88E-01 4.29E+00 5.81E+00 1.26E+01 1.03E+00 2.41E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 2.50072E+01 kpt; spin; max resid(k); each band:
|
|
6.73E+00 2.14E+00 9.24E+00 6.04E+00 2.22E+00 1.45E+00 5.77E-01 2.50E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 1.05525E+01 kpt; spin; max resid(k); each band:
|
|
4.61E+00 4.29E+00 2.79E+00 6.71E+00 3.33E+00 1.05E+01 1.06E+01 3.80E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 2.50072E+01 kpt; spin; max resid(k); each band:
|
|
6.73E+00 2.14E+00 9.24E+00 6.04E+00 2.22E+00 1.45E+00 5.77E-01 2.50E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 1.05525E+01 kpt; spin; max resid(k); each band:
|
|
4.61E+00 4.29E+00 2.79E+00 6.71E+00 3.33E+00 1.05E+01 1.06E+01 3.80E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 2.40845E+01 kpt; spin; max resid(k); each band:
|
|
4.85E+00 4.30E+00 8.88E-01 4.29E+00 5.81E+00 1.26E+01 1.03E+00 2.41E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 2.40845E+01 kpt; spin; max resid(k); each band:
|
|
4.85E+00 4.30E+00 8.88E-01 4.29E+00 5.81E+00 1.26E+01 1.03E+00 2.41E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 1.05320E+01 kpt; spin; max resid(k); each band:
|
|
4.62E+00 4.11E+00 2.69E+00 6.44E+00 3.36E+00 1.01E+01 1.05E+01 3.89E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 1.05320E+01 kpt; spin; max resid(k); each band:
|
|
4.62E+00 4.11E+00 2.69E+00 6.44E+00 3.36E+00 1.01E+01 1.05E+01 3.89E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 2.02553E+01 kpt; spin; max resid(k); each band:
|
|
4.59E+00 2.81E+00 3.58E+00 2.03E+01 4.23E+00 4.20E+00 4.25E+00 4.34E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 1.83040E+01 kpt; spin; max resid(k); each band:
|
|
4.58E+00 3.12E+00 5.33E+00 3.44E+00 6.17E+00 1.83E+01 2.64E+00 1.57E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 1.51080E+01 kpt; spin; max resid(k); each band:
|
|
2.27E+00 6.26E+00 5.55E+00 4.53E+00 8.84E+00 6.11E+00 2.01E+00 1.51E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 1.83040E+01 kpt; spin; max resid(k); each band:
|
|
4.58E+00 3.12E+00 5.33E+00 3.44E+00 6.17E+00 1.83E+01 2.64E+00 1.57E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 1.86443E+01 kpt; spin; max resid(k); each band:
|
|
4.57E+00 3.04E+00 5.90E+00 3.38E+00 5.99E+00 1.86E+01 2.27E+00 1.40E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 1.24761E+01 kpt; spin; max resid(k); each band:
|
|
4.45E+00 2.80E+00 2.59E+00 8.77E+00 6.62E+00 1.25E+01 7.09E+00 6.87E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 1.24761E+01 kpt; spin; max resid(k); each band:
|
|
4.45E+00 2.80E+00 2.59E+00 8.77E+00 6.62E+00 1.25E+01 7.09E+00 6.87E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 1.86443E+01 kpt; spin; max resid(k); each band:
|
|
4.57E+00 3.04E+00 5.90E+00 3.38E+00 5.99E+00 1.86E+01 2.27E+00 1.40E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 1.28899E+01 kpt; spin; max resid(k); each band:
|
|
2.23E+00 6.22E+00 5.00E+00 4.22E+00 8.78E+00 6.04E+00 1.99E+00 1.29E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 1.22305E+01 kpt; spin; max resid(k); each band:
|
|
4.51E+00 2.68E+00 2.60E+00 8.65E+00 6.68E+00 1.22E+01 7.01E+00 7.03E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 1.28899E+01 kpt; spin; max resid(k); each band:
|
|
2.23E+00 6.22E+00 5.00E+00 4.22E+00 8.78E+00 6.04E+00 1.99E+00 1.29E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 1.22305E+01 kpt; spin; max resid(k); each band:
|
|
4.51E+00 2.68E+00 2.60E+00 8.65E+00 6.68E+00 1.22E+01 7.01E+00 7.03E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 1.86443E+01 kpt; spin; max resid(k); each band:
|
|
4.57E+00 3.04E+00 5.90E+00 3.38E+00 5.99E+00 1.86E+01 2.27E+00 1.40E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 1.86443E+01 kpt; spin; max resid(k); each band:
|
|
4.57E+00 3.04E+00 5.90E+00 3.38E+00 5.99E+00 1.86E+01 2.27E+00 1.40E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 1.24761E+01 kpt; spin; max resid(k); each band:
|
|
4.45E+00 2.80E+00 2.59E+00 8.77E+00 6.62E+00 1.25E+01 7.09E+00 6.87E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 1.24761E+01 kpt; spin; max resid(k); each band:
|
|
4.45E+00 2.80E+00 2.59E+00 8.77E+00 6.62E+00 1.25E+01 7.09E+00 6.87E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 1.83874E+01 kpt; spin; max resid(k); each band:
|
|
1.48E+00 5.89E+00 3.52E+00 1.84E+01 9.67E+00 9.24E+00 3.94E+00 4.12E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 1.24828E+01 kpt; spin; max resid(k); each band:
|
|
1.76E+00 5.93E+00 5.53E+00 9.25E+00 3.92E+00 1.25E+01 1.09E+01 1.88E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 2.68397E+01 kpt; spin; max resid(k); each band:
|
|
1.99E+00 4.48E-01 4.24E+00 1.19E+01 6.62E+00 2.68E+01 1.32E+01 7.40E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 1.24828E+01 kpt; spin; max resid(k); each band:
|
|
1.76E+00 5.93E+00 5.53E+00 9.25E+00 3.92E+00 1.25E+01 1.09E+01 1.88E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 1.20245E+01 kpt; spin; max resid(k); each band:
|
|
1.70E+00 5.93E+00 5.77E+00 9.09E+00 4.17E+00 1.20E+01 1.05E+01 1.94E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 2.05443E+01 kpt; spin; max resid(k); each band:
|
|
2.37E+00 5.01E+00 3.14E+00 1.62E+00 6.90E+00 2.05E+01 1.24E+01 3.78E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 2.05443E+01 kpt; spin; max resid(k); each band:
|
|
2.37E+00 5.01E+00 3.14E+00 1.62E+00 6.90E+00 2.05E+01 1.24E+01 3.78E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 1.20245E+01 kpt; spin; max resid(k); each band:
|
|
1.70E+00 5.93E+00 5.77E+00 9.09E+00 4.17E+00 1.20E+01 1.05E+01 1.94E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 2.40653E+01 kpt; spin; max resid(k); each band:
|
|
2.00E+00 5.10E-01 3.85E+00 1.15E+01 5.98E+00 2.41E+01 1.12E+01 8.49E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 2.02891E+01 kpt; spin; max resid(k); each band:
|
|
2.49E+00 5.01E+00 2.97E+00 1.69E+00 6.91E+00 2.03E+01 1.22E+01 3.14E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 2.40653E+01 kpt; spin; max resid(k); each band:
|
|
2.00E+00 5.10E-01 3.85E+00 1.15E+01 5.98E+00 2.41E+01 1.12E+01 8.49E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 2.02891E+01 kpt; spin; max resid(k); each band:
|
|
2.49E+00 5.01E+00 2.97E+00 1.69E+00 6.91E+00 2.03E+01 1.22E+01 3.14E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 1.20245E+01 kpt; spin; max resid(k); each band:
|
|
1.70E+00 5.93E+00 5.77E+00 9.09E+00 4.17E+00 1.20E+01 1.05E+01 1.94E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 1.20245E+01 kpt; spin; max resid(k); each band:
|
|
1.70E+00 5.93E+00 5.77E+00 9.09E+00 4.17E+00 1.20E+01 1.05E+01 1.94E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 2.05443E+01 kpt; spin; max resid(k); each band:
|
|
2.37E+00 5.01E+00 3.14E+00 1.62E+00 6.90E+00 2.05E+01 1.24E+01 3.78E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 2.05443E+01 kpt; spin; max resid(k); each band:
|
|
2.37E+00 5.01E+00 3.14E+00 1.62E+00 6.90E+00 2.05E+01 1.24E+01 3.78E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 2.02553E+01 kpt; spin; max resid(k); each band:
|
|
4.59E+00 2.81E+00 3.58E+00 2.03E+01 4.23E+00 4.20E+00 4.25E+00 4.34E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 1.83040E+01 kpt; spin; max resid(k); each band:
|
|
4.58E+00 3.12E+00 5.33E+00 3.44E+00 6.17E+00 1.83E+01 2.64E+00 1.57E+01
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.47320369E+01 eigvalue= 2.52859418E+00 local= 1.86333684E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -7.45777309E+01 Hartree= 8.78232932E+00 xc= -3.24218192E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 7.19820547E+00 enl0= 1.39897900E+00 enl1= -1.70564498E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.83728809E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 3.29837502E+01 fr.nonlo= 6.80566383E+00 Ewald= 2.97876712E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -5.10455323E+00 frxc 2 = 2.13159940E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1823125042E+02 Ha. Also 2DEtotal= 0.496097553423E+03 eV
|
|
(2DErelax= -4.8372880942E+01 Ha. 2DEnonrelax= 6.6604131362E+01 Ha)
|
|
( non-var. 2DEtotal : 2.0787041004E+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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 1 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 3 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 6 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 8 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 13 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 14 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 15 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 16 88
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 17 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 19 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 21 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 22 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 24 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 29 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 30 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 31 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 33 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 35 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 37 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 38 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 39 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 40 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 45 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 46 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 47 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 48 94
|
|
- newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 49 82
|
|
- newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 1.509E+01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 2.2079E+00; max= 1.5088E+01
|
|
0.0000 0.0000 0.0000 1 8.35179E+00 kpt; spin; max resid(k); each band:
|
|
2.02E+00 1.42E-01 4.06E+00 6.26E+00 7.52E+00 2.04E+00 6.41E+00 8.35E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 4.93416E+00 kpt; spin; max resid(k); each band:
|
|
1.73E+00 5.32E-01 3.23E+00 2.21E+00 4.93E+00 3.79E+00 2.85E+00 2.85E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 3.52015E+00 kpt; spin; max resid(k); each band:
|
|
1.31E+00 1.18E+00 2.65E+00 1.07E+00 2.88E+00 2.12E+00 8.11E-01 3.52E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 4.93403E+00 kpt; spin; max resid(k); each band:
|
|
1.73E+00 5.32E-01 3.23E+00 2.21E+00 4.93E+00 3.79E+00 2.84E+00 2.85E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 9.48931E+00 kpt; spin; max resid(k); each band:
|
|
2.01E+00 2.07E-01 3.46E+00 4.56E+00 4.86E+00 6.11E-01 3.80E+00 9.49E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 5.26559E+00 kpt; spin; max resid(k); each band:
|
|
1.70E+00 1.29E+00 2.08E+00 7.46E-01 4.26E+00 1.68E+00 2.78E+00 5.27E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 3.62989E+00 kpt; spin; max resid(k); each band:
|
|
1.15E+00 1.56E+00 1.65E+00 1.88E+00 2.04E+00 2.72E+00 1.03E+00 3.63E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 4.80938E+00 kpt; spin; max resid(k); each band:
|
|
1.76E+00 5.32E-01 3.20E+00 2.33E+00 4.81E+00 3.81E+00 2.84E+00 3.10E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 1.00492E+01 kpt; spin; max resid(k); each band:
|
|
2.83E+00 7.91E-01 3.79E-01 2.68E-01 7.16E+00 3.64E+00 2.08E+00 1.00E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 5.68826E+00 kpt; spin; max resid(k); each band:
|
|
1.75E+00 1.35E+00 2.18E+00 7.17E-01 4.44E+00 1.73E+00 2.91E+00 5.69E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 3.62146E+00 kpt; spin; max resid(k); each band:
|
|
1.36E+00 1.12E+00 2.58E+00 1.08E+00 2.48E+00 1.96E+00 8.02E-01 3.62E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 5.68784E+00 kpt; spin; max resid(k); each band:
|
|
1.75E+00 1.35E+00 2.18E+00 7.17E-01 4.44E+00 1.73E+00 2.91E+00 5.69E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 9.48931E+00 kpt; spin; max resid(k); each band:
|
|
2.01E+00 2.07E-01 3.46E+00 4.56E+00 4.86E+00 6.11E-01 3.80E+00 9.49E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 4.80931E+00 kpt; spin; max resid(k); each band:
|
|
1.76E+00 5.32E-01 3.20E+00 2.33E+00 4.81E+00 3.81E+00 2.84E+00 3.10E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 3.62989E+00 kpt; spin; max resid(k); each band:
|
|
1.15E+00 1.56E+00 1.65E+00 1.88E+00 2.04E+00 2.72E+00 1.03E+00 3.63E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 5.26539E+00 kpt; spin; max resid(k); each band:
|
|
1.70E+00 1.29E+00 2.08E+00 7.46E-01 4.26E+00 1.68E+00 2.78E+00 5.27E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 8.60757E+00 kpt; spin; max resid(k); each band:
|
|
2.01E+00 1.93E+00 2.26E+00 2.59E+00 6.11E+00 7.82E+00 6.51E+00 8.61E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 4.24767E+00 kpt; spin; max resid(k); each band:
|
|
1.73E+00 1.68E+00 2.32E+00 2.40E+00 4.00E+00 4.25E+00 3.28E+00 3.65E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 2.95571E+00 kpt; spin; max resid(k); each band:
|
|
1.22E+00 1.28E+00 1.94E+00 1.61E+00 2.64E+00 2.96E+00 9.38E-01 2.33E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 4.24769E+00 kpt; spin; max resid(k); each band:
|
|
1.73E+00 1.68E+00 2.32E+00 2.40E+00 4.00E+00 4.25E+00 3.28E+00 3.65E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 7.49135E+00 kpt; spin; max resid(k); each band:
|
|
2.00E+00 1.82E+00 1.20E+00 5.51E+00 2.65E+00 3.90E+00 4.20E+00 7.49E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 5.59179E+00 kpt; spin; max resid(k); each band:
|
|
1.69E+00 1.44E+00 2.24E+00 1.67E+00 2.06E+00 1.84E+00 4.91E+00 5.59E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 3.41888E+00 kpt; spin; max resid(k); each band:
|
|
1.18E+00 1.36E+00 1.74E+00 2.23E+00 1.29E+00 2.56E+00 2.52E+00 3.42E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 4.02012E+00 kpt; spin; max resid(k); each band:
|
|
1.75E+00 1.67E+00 2.31E+00 2.41E+00 3.95E+00 4.02E+00 2.98E+00 3.46E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 5.92411E+00 kpt; spin; max resid(k); each band:
|
|
7.35E-01 2.70E+00 1.29E+00 3.38E+00 3.89E+00 3.22E+00 2.47E+00 5.92E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 5.80195E+00 kpt; spin; max resid(k); each band:
|
|
1.74E+00 1.46E+00 2.25E+00 1.60E+00 2.06E+00 1.78E+00 5.09E+00 5.80E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 2.66125E+00 kpt; spin; max resid(k); each band:
|
|
1.16E+00 1.33E+00 1.71E+00 1.51E+00 2.25E+00 2.66E+00 9.43E-01 1.97E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 5.80154E+00 kpt; spin; max resid(k); each band:
|
|
1.74E+00 1.46E+00 2.25E+00 1.60E+00 2.06E+00 1.78E+00 5.09E+00 5.80E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 7.49151E+00 kpt; spin; max resid(k); each band:
|
|
2.00E+00 1.82E+00 1.20E+00 5.51E+00 2.65E+00 3.90E+00 4.20E+00 7.49E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 4.02008E+00 kpt; spin; max resid(k); each band:
|
|
1.75E+00 1.67E+00 2.31E+00 2.41E+00 3.95E+00 4.02E+00 2.98E+00 3.46E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 3.41888E+00 kpt; spin; max resid(k); each band:
|
|
1.18E+00 1.36E+00 1.74E+00 2.23E+00 1.29E+00 2.56E+00 2.52E+00 3.42E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 5.59157E+00 kpt; spin; max resid(k); each band:
|
|
1.69E+00 1.44E+00 2.24E+00 1.67E+00 2.06E+00 1.84E+00 4.91E+00 5.59E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 1.50885E+01 kpt; spin; max resid(k); each band:
|
|
3.97E+00 5.04E-02 4.70E+00 1.93E-01 1.28E+01 1.51E+01 3.97E-01 3.80E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 5.65094E+00 kpt; spin; max resid(k); each band:
|
|
3.30E+00 1.63E-01 4.13E+00 1.76E+00 4.21E+00 6.30E-01 5.65E+00 1.41E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 5.42690E+00 kpt; spin; max resid(k); each band:
|
|
1.99E+00 2.48E-01 2.49E+00 1.19E+00 5.43E+00 2.05E+00 1.23E+00 1.74E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 5.65045E+00 kpt; spin; max resid(k); each band:
|
|
3.30E+00 1.63E-01 4.13E+00 1.76E+00 4.21E+00 6.30E-01 5.65E+00 1.41E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 1.02780E+01 kpt; spin; max resid(k); each band:
|
|
3.82E+00 7.22E-02 2.55E+00 3.21E-01 1.03E+01 2.53E-01 6.60E+00 4.18E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 8.79456E+00 kpt; spin; max resid(k); each band:
|
|
3.02E+00 2.20E-01 4.30E+00 4.42E-01 1.41E+00 1.74E+00 8.79E+00 1.98E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 3.27288E+00 kpt; spin; max resid(k); each band:
|
|
1.98E+00 5.16E-01 3.27E+00 8.58E-01 2.55E+00 1.22E+00 2.54E+00 3.08E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 5.25379E+00 kpt; spin; max resid(k); each band:
|
|
3.31E+00 1.62E-01 4.13E+00 1.79E+00 3.57E+00 6.32E-01 5.25E+00 1.48E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 7.63833E+00 kpt; spin; max resid(k); each band:
|
|
3.48E-01 9.68E-02 7.64E+00 1.94E-01 7.59E+00 3.49E-01 3.14E+00 4.57E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 9.05639E+00 kpt; spin; max resid(k); each band:
|
|
3.08E+00 2.18E-01 4.32E+00 4.49E-01 1.35E+00 1.82E+00 9.06E+00 2.04E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 4.12295E+00 kpt; spin; max resid(k); each band:
|
|
1.88E+00 2.29E-01 2.53E+00 1.08E+00 4.12E+00 1.80E+00 1.20E+00 1.52E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 9.05557E+00 kpt; spin; max resid(k); each band:
|
|
3.08E+00 2.18E-01 4.32E+00 4.49E-01 1.35E+00 1.82E+00 9.06E+00 2.04E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 1.02780E+01 kpt; spin; max resid(k); each band:
|
|
3.82E+00 7.22E-02 2.55E+00 3.21E-01 1.03E+01 2.53E-01 6.60E+00 4.18E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 5.25457E+00 kpt; spin; max resid(k); each band:
|
|
3.31E+00 1.62E-01 4.13E+00 1.79E+00 3.57E+00 6.32E-01 5.25E+00 1.48E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 3.27288E+00 kpt; spin; max resid(k); each band:
|
|
1.98E+00 5.16E-01 3.27E+00 8.58E-01 2.55E+00 1.22E+00 2.54E+00 3.08E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 8.79374E+00 kpt; spin; max resid(k); each band:
|
|
3.02E+00 2.20E-01 4.30E+00 4.42E-01 1.41E+00 1.74E+00 8.79E+00 1.98E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 8.60757E+00 kpt; spin; max resid(k); each band:
|
|
2.01E+00 1.93E+00 2.26E+00 2.59E+00 6.11E+00 7.82E+00 6.51E+00 8.61E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 4.24767E+00 kpt; spin; max resid(k); each band:
|
|
1.73E+00 1.68E+00 2.32E+00 2.40E+00 4.00E+00 4.25E+00 3.28E+00 3.65E+00
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.00449635E+01 eigvalue= 1.05319486E+00 local= 9.04586359E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -5.31660243E+01 Hartree= 1.51806498E+01 xc= -2.42545593E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.47963867E+00 enl0= 4.97679017E-01 enl1= -7.12314576E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.15539137E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 2.77402616E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -2.08392691E+00 frxc 2 = 9.07253989E-01
|
|
Resulting in :
|
|
2DEtotal= 0.1006584044E+02 Ha. Also 2DEtotal= 0.273905448153E+03 eV
|
|
(2DErelax= -3.1553913745E+01 Ha. 2DEnonrelax= 4.1619754187E+01 Ha)
|
|
( non-var. 2DEtotal : 1.1475169177E+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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 1 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 3 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 6 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 8 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 13 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 14 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 15 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 16 88
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 17 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 19 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 21 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 22 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 24 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 29 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 30 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 31 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 33 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 35 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 37 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 38 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 39 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 40 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 45 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 46 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 47 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 48 94
|
|
- newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 49 82
|
|
- newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 1.611E+01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 2.1403E+00; max= 1.6110E+01
|
|
0.0000 0.0000 0.0000 1 8.85994E+00 kpt; spin; max resid(k); each band:
|
|
1.79E+00 9.32E-02 3.86E+00 7.28E+00 8.26E+00 2.51E+00 8.02E+00 8.86E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 8.83200E+00 kpt; spin; max resid(k); each band:
|
|
1.76E+00 1.56E-01 3.33E+00 4.40E+00 5.78E+00 5.17E-01 3.85E+00 8.83E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 1.03729E+01 kpt; spin; max resid(k); each band:
|
|
2.63E+00 6.89E-01 4.67E-01 2.37E-01 8.75E+00 3.92E+00 2.21E+00 1.04E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 8.83200E+00 kpt; spin; max resid(k); each band:
|
|
1.76E+00 1.56E-01 3.33E+00 4.40E+00 5.78E+00 5.17E-01 3.85E+00 8.83E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 4.63087E+00 kpt; spin; max resid(k); each band:
|
|
1.58E+00 4.87E-01 2.84E+00 2.27E+00 4.63E+00 3.74E+00 2.51E+00 3.06E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 4.84802E+00 kpt; spin; max resid(k); each band:
|
|
1.52E+00 1.15E+00 1.87E+00 6.34E-01 3.78E+00 1.68E+00 2.76E+00 4.85E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 4.84798E+00 kpt; spin; max resid(k); each band:
|
|
1.52E+00 1.15E+00 1.87E+00 6.34E-01 3.78E+00 1.68E+00 2.76E+00 4.85E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 4.63070E+00 kpt; spin; max resid(k); each band:
|
|
1.58E+00 4.87E-01 2.84E+00 2.27E+00 4.63E+00 3.74E+00 2.51E+00 3.06E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 2.89270E+00 kpt; spin; max resid(k); each band:
|
|
1.30E+00 9.98E-01 2.49E+00 1.03E+00 2.32E+00 1.72E+00 5.97E-01 2.89E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 3.47473E+00 kpt; spin; max resid(k); each band:
|
|
1.12E+00 1.35E+00 1.63E+00 1.86E+00 2.09E+00 2.68E+00 1.04E+00 3.47E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 2.89270E+00 kpt; spin; max resid(k); each band:
|
|
1.30E+00 9.98E-01 2.49E+00 1.03E+00 2.32E+00 1.72E+00 5.97E-01 2.89E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 3.47462E+00 kpt; spin; max resid(k); each band:
|
|
1.12E+00 1.35E+00 1.63E+00 1.86E+00 2.09E+00 2.68E+00 1.04E+00 3.47E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 4.63070E+00 kpt; spin; max resid(k); each band:
|
|
1.58E+00 4.87E-01 2.84E+00 2.27E+00 4.63E+00 3.74E+00 2.51E+00 3.06E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 4.63071E+00 kpt; spin; max resid(k); each band:
|
|
1.58E+00 4.87E-01 2.84E+00 2.27E+00 4.63E+00 3.74E+00 2.51E+00 3.06E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 4.84798E+00 kpt; spin; max resid(k); each band:
|
|
1.52E+00 1.15E+00 1.87E+00 6.34E-01 3.78E+00 1.68E+00 2.76E+00 4.85E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 4.84798E+00 kpt; spin; max resid(k); each band:
|
|
1.52E+00 1.15E+00 1.87E+00 6.34E-01 3.78E+00 1.68E+00 2.76E+00 4.85E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 8.37632E+00 kpt; spin; max resid(k); each band:
|
|
1.78E+00 1.75E+00 2.18E+00 2.94E+00 7.28E+00 7.61E+00 8.02E+00 8.38E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 7.93480E+00 kpt; spin; max resid(k); each band:
|
|
1.77E+00 1.67E+00 1.28E+00 5.77E+00 3.06E+00 5.04E+00 4.63E+00 7.93E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 6.61736E+00 kpt; spin; max resid(k); each band:
|
|
6.46E-01 2.52E+00 1.29E+00 3.50E+00 5.46E+00 3.99E+00 2.58E+00 6.62E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 7.93476E+00 kpt; spin; max resid(k); each band:
|
|
1.77E+00 1.67E+00 1.28E+00 5.77E+00 3.06E+00 5.04E+00 4.63E+00 7.93E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 3.84559E+00 kpt; spin; max resid(k); each band:
|
|
1.57E+00 1.50E+00 2.08E+00 2.33E+00 3.85E+00 3.84E+00 2.63E+00 3.28E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 5.14846E+00 kpt; spin; max resid(k); each band:
|
|
1.52E+00 1.27E+00 2.00E+00 1.53E+00 1.95E+00 1.79E+00 4.49E+00 5.15E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 5.14841E+00 kpt; spin; max resid(k); each band:
|
|
1.52E+00 1.27E+00 2.00E+00 1.53E+00 1.95E+00 1.79E+00 4.49E+00 5.15E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 3.84553E+00 kpt; spin; max resid(k); each band:
|
|
1.57E+00 1.50E+00 2.08E+00 2.33E+00 3.85E+00 3.84E+00 2.63E+00 3.28E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 2.46808E+00 kpt; spin; max resid(k); each band:
|
|
1.04E+00 1.27E+00 1.65E+00 1.45E+00 2.12E+00 2.47E+00 7.22E-01 1.94E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 3.11399E+00 kpt; spin; max resid(k); each band:
|
|
1.13E+00 1.23E+00 1.65E+00 2.02E+00 1.17E+00 2.30E+00 2.46E+00 3.11E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 2.46808E+00 kpt; spin; max resid(k); each band:
|
|
1.04E+00 1.27E+00 1.65E+00 1.45E+00 2.12E+00 2.47E+00 7.22E-01 1.94E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 3.11390E+00 kpt; spin; max resid(k); each band:
|
|
1.13E+00 1.23E+00 1.65E+00 2.02E+00 1.17E+00 2.30E+00 2.46E+00 3.11E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 3.84553E+00 kpt; spin; max resid(k); each band:
|
|
1.57E+00 1.50E+00 2.08E+00 2.33E+00 3.85E+00 3.84E+00 2.63E+00 3.28E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 3.84556E+00 kpt; spin; max resid(k); each band:
|
|
1.57E+00 1.50E+00 2.08E+00 2.33E+00 3.85E+00 3.84E+00 2.63E+00 3.28E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 5.14841E+00 kpt; spin; max resid(k); each band:
|
|
1.52E+00 1.27E+00 2.00E+00 1.53E+00 1.95E+00 1.79E+00 4.49E+00 5.15E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 5.14841E+00 kpt; spin; max resid(k); each band:
|
|
1.52E+00 1.27E+00 2.00E+00 1.53E+00 1.95E+00 1.79E+00 4.49E+00 5.15E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 1.61100E+01 kpt; spin; max resid(k); each band:
|
|
3.56E+00 3.80E-02 5.16E+00 1.01E-01 1.43E+01 1.61E+01 2.95E+00 1.22E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 1.26566E+01 kpt; spin; max resid(k); each band:
|
|
3.44E+00 5.75E-02 2.67E+00 3.11E-01 1.27E+01 1.63E-01 7.14E+00 4.03E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 1.22583E+01 kpt; spin; max resid(k); each band:
|
|
2.87E-01 7.31E-02 7.36E+00 2.44E-01 1.23E+01 4.23E-01 3.30E+00 4.97E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 1.26566E+01 kpt; spin; max resid(k); each band:
|
|
3.44E+00 5.75E-02 2.67E+00 3.11E-01 1.27E+01 1.63E-01 7.14E+00 4.03E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 4.72566E+00 kpt; spin; max resid(k); each band:
|
|
2.97E+00 1.54E-01 3.81E+00 1.71E+00 3.34E+00 6.03E-01 4.73E+00 1.39E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 7.87502E+00 kpt; spin; max resid(k); each band:
|
|
2.69E+00 2.06E-01 3.88E+00 4.04E-01 1.39E+00 1.67E+00 7.88E+00 1.91E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 7.87483E+00 kpt; spin; max resid(k); each band:
|
|
2.69E+00 2.06E-01 3.88E+00 4.04E-01 1.39E+00 1.67E+00 7.87E+00 1.91E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 4.72566E+00 kpt; spin; max resid(k); each band:
|
|
2.97E+00 1.54E-01 3.81E+00 1.71E+00 3.34E+00 6.03E-01 4.73E+00 1.39E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 3.83445E+00 kpt; spin; max resid(k); each band:
|
|
1.62E+00 2.25E-01 2.48E+00 1.05E+00 3.83E+00 1.75E+00 9.12E-01 1.48E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 3.10103E+00 kpt; spin; max resid(k); each band:
|
|
1.89E+00 5.13E-01 3.10E+00 8.59E-01 2.32E+00 1.24E+00 2.49E+00 3.06E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 3.83445E+00 kpt; spin; max resid(k); each band:
|
|
1.62E+00 2.25E-01 2.48E+00 1.05E+00 3.83E+00 1.75E+00 9.12E-01 1.48E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 3.10094E+00 kpt; spin; max resid(k); each band:
|
|
1.89E+00 5.13E-01 3.10E+00 8.59E-01 2.32E+00 1.24E+00 2.49E+00 3.06E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 4.72566E+00 kpt; spin; max resid(k); each band:
|
|
2.97E+00 1.54E-01 3.81E+00 1.71E+00 3.34E+00 6.03E-01 4.73E+00 1.39E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 4.72571E+00 kpt; spin; max resid(k); each band:
|
|
2.97E+00 1.54E-01 3.82E+00 1.71E+00 3.34E+00 6.03E-01 4.73E+00 1.39E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 7.87483E+00 kpt; spin; max resid(k); each band:
|
|
2.69E+00 2.06E-01 3.88E+00 4.04E-01 1.39E+00 1.67E+00 7.87E+00 1.91E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 7.87483E+00 kpt; spin; max resid(k); each band:
|
|
2.69E+00 2.06E-01 3.88E+00 4.04E-01 1.39E+00 1.67E+00 7.87E+00 1.91E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 8.37633E+00 kpt; spin; max resid(k); each band:
|
|
1.78E+00 1.75E+00 2.18E+00 2.94E+00 7.28E+00 7.61E+00 8.02E+00 8.38E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 7.93480E+00 kpt; spin; max resid(k); each band:
|
|
1.77E+00 1.67E+00 1.28E+00 5.77E+00 3.06E+00 5.04E+00 4.63E+00 7.93E+00
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 8.63192448E+00 eigvalue= 9.28532079E-01 local= 8.85160646E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.28276333E+01 Hartree= 1.63001519E+00 xc= -8.88824604E-01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 1.70620769E+00 enl0= 4.40153615E-01 enl1= -5.82138962E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.53158538E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 5.46030299E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -2.01062852E+00 frxc 2 = 9.07253989E-01
|
|
Resulting in :
|
|
2DEtotal= 0.4097240098E+01 Ha. Also 2DEtotal= 0.111491573073E+03 eV
|
|
(2DErelax= -1.5315853827E+01 Ha. 2DEnonrelax= 1.9413093925E+01 Ha)
|
|
( non-var. 2DEtotal : 5.0885824595E+00 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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 1 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 3 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 5 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 6 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 7 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 8 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 13 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 14 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 15 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 16 88
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 17 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 19 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 21 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 22 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 24 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 29 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 30 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 31 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 33 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 35 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 37 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 38 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 39 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 40 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 45 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 46 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 47 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 48 94
|
|
- newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 49 82
|
|
- newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 2.684E+01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 5.3110E+00; max= 2.6840E+01
|
|
0.0000 0.0000 0.0000 1 2.35091E+01 kpt; spin; max resid(k); each band:
|
|
4.90E+00 3.48E+00 8.31E-01 2.28E+00 2.11E+00 2.35E+01 2.46E+00 2.39E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 2.24360E+01 kpt; spin; max resid(k); each band:
|
|
4.84E+00 4.37E+00 9.43E-01 4.34E+00 6.00E+00 1.25E+01 9.60E-01 2.24E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 2.63493E+01 kpt; spin; max resid(k); each band:
|
|
6.82E+00 2.21E+00 8.96E+00 5.84E+00 2.44E+00 1.42E+00 5.98E-01 2.63E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 2.24360E+01 kpt; spin; max resid(k); each band:
|
|
4.84E+00 4.37E+00 9.43E-01 4.34E+00 6.00E+00 1.25E+01 9.60E-01 2.24E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 2.40845E+01 kpt; spin; max resid(k); each band:
|
|
4.85E+00 4.30E+00 8.88E-01 4.29E+00 5.81E+00 1.26E+01 1.03E+00 2.41E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 1.05320E+01 kpt; spin; max resid(k); each band:
|
|
4.62E+00 4.11E+00 2.69E+00 6.44E+00 3.36E+00 1.01E+01 1.05E+01 3.89E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 1.05320E+01 kpt; spin; max resid(k); each band:
|
|
4.62E+00 4.11E+00 2.69E+00 6.44E+00 3.36E+00 1.01E+01 1.05E+01 3.89E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 2.40845E+01 kpt; spin; max resid(k); each band:
|
|
4.85E+00 4.30E+00 8.88E-01 4.29E+00 5.81E+00 1.26E+01 1.03E+00 2.41E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 2.50072E+01 kpt; spin; max resid(k); each band:
|
|
6.73E+00 2.14E+00 9.24E+00 6.04E+00 2.22E+00 1.45E+00 5.77E-01 2.50E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 1.05525E+01 kpt; spin; max resid(k); each band:
|
|
4.61E+00 4.29E+00 2.79E+00 6.71E+00 3.33E+00 1.05E+01 1.06E+01 3.80E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 2.50072E+01 kpt; spin; max resid(k); each band:
|
|
6.73E+00 2.14E+00 9.24E+00 6.04E+00 2.22E+00 1.45E+00 5.77E-01 2.50E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 1.05525E+01 kpt; spin; max resid(k); each band:
|
|
4.61E+00 4.29E+00 2.79E+00 6.71E+00 3.33E+00 1.05E+01 1.06E+01 3.80E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 2.40845E+01 kpt; spin; max resid(k); each band:
|
|
4.85E+00 4.30E+00 8.88E-01 4.29E+00 5.81E+00 1.26E+01 1.03E+00 2.41E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 2.40845E+01 kpt; spin; max resid(k); each band:
|
|
4.85E+00 4.30E+00 8.88E-01 4.29E+00 5.81E+00 1.26E+01 1.03E+00 2.41E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 1.05320E+01 kpt; spin; max resid(k); each band:
|
|
4.62E+00 4.11E+00 2.69E+00 6.44E+00 3.36E+00 1.01E+01 1.05E+01 3.89E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 1.05320E+01 kpt; spin; max resid(k); each band:
|
|
4.62E+00 4.11E+00 2.69E+00 6.44E+00 3.36E+00 1.01E+01 1.05E+01 3.89E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 2.02553E+01 kpt; spin; max resid(k); each band:
|
|
4.59E+00 2.81E+00 3.58E+00 2.03E+01 4.23E+00 4.20E+00 4.25E+00 4.34E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 1.83040E+01 kpt; spin; max resid(k); each band:
|
|
4.58E+00 3.12E+00 5.33E+00 3.44E+00 6.17E+00 1.83E+01 2.64E+00 1.57E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 1.51080E+01 kpt; spin; max resid(k); each band:
|
|
2.27E+00 6.26E+00 5.55E+00 4.53E+00 8.84E+00 6.11E+00 2.01E+00 1.51E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 1.83040E+01 kpt; spin; max resid(k); each band:
|
|
4.58E+00 3.12E+00 5.33E+00 3.44E+00 6.17E+00 1.83E+01 2.64E+00 1.57E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 1.86443E+01 kpt; spin; max resid(k); each band:
|
|
4.57E+00 3.04E+00 5.90E+00 3.38E+00 5.99E+00 1.86E+01 2.27E+00 1.40E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 1.24761E+01 kpt; spin; max resid(k); each band:
|
|
4.45E+00 2.80E+00 2.59E+00 8.77E+00 6.62E+00 1.25E+01 7.09E+00 6.87E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 1.24761E+01 kpt; spin; max resid(k); each band:
|
|
4.45E+00 2.80E+00 2.59E+00 8.77E+00 6.62E+00 1.25E+01 7.09E+00 6.87E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 1.86443E+01 kpt; spin; max resid(k); each band:
|
|
4.57E+00 3.04E+00 5.90E+00 3.38E+00 5.99E+00 1.86E+01 2.27E+00 1.40E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 1.28899E+01 kpt; spin; max resid(k); each band:
|
|
2.23E+00 6.22E+00 5.00E+00 4.22E+00 8.78E+00 6.04E+00 1.99E+00 1.29E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 1.22305E+01 kpt; spin; max resid(k); each band:
|
|
4.51E+00 2.68E+00 2.60E+00 8.65E+00 6.68E+00 1.22E+01 7.01E+00 7.03E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 1.28899E+01 kpt; spin; max resid(k); each band:
|
|
2.23E+00 6.22E+00 5.00E+00 4.22E+00 8.78E+00 6.04E+00 1.99E+00 1.29E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 1.22305E+01 kpt; spin; max resid(k); each band:
|
|
4.51E+00 2.68E+00 2.60E+00 8.65E+00 6.68E+00 1.22E+01 7.01E+00 7.03E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 1.86443E+01 kpt; spin; max resid(k); each band:
|
|
4.57E+00 3.04E+00 5.90E+00 3.38E+00 5.99E+00 1.86E+01 2.27E+00 1.40E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 1.86443E+01 kpt; spin; max resid(k); each band:
|
|
4.57E+00 3.04E+00 5.90E+00 3.38E+00 5.99E+00 1.86E+01 2.27E+00 1.40E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 1.24761E+01 kpt; spin; max resid(k); each band:
|
|
4.45E+00 2.80E+00 2.59E+00 8.77E+00 6.62E+00 1.25E+01 7.09E+00 6.87E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 1.24761E+01 kpt; spin; max resid(k); each band:
|
|
4.45E+00 2.80E+00 2.59E+00 8.77E+00 6.62E+00 1.25E+01 7.09E+00 6.87E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 1.83874E+01 kpt; spin; max resid(k); each band:
|
|
5.89E+00 1.48E+00 1.84E+01 3.52E+00 3.94E+00 4.12E+00 9.67E+00 9.24E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 1.24828E+01 kpt; spin; max resid(k); each band:
|
|
5.93E+00 1.76E+00 9.25E+00 5.53E+00 1.25E+01 3.92E+00 1.88E+00 1.09E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 2.68397E+01 kpt; spin; max resid(k); each band:
|
|
4.48E-01 1.99E+00 1.19E+01 4.24E+00 2.68E+01 6.62E+00 7.40E-01 1.32E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 1.24828E+01 kpt; spin; max resid(k); each band:
|
|
5.93E+00 1.76E+00 9.25E+00 5.53E+00 1.25E+01 3.92E+00 1.88E+00 1.09E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 1.20245E+01 kpt; spin; max resid(k); each band:
|
|
5.93E+00 1.70E+00 9.09E+00 5.77E+00 1.20E+01 4.17E+00 1.94E+00 1.05E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 2.05443E+01 kpt; spin; max resid(k); each band:
|
|
5.01E+00 2.37E+00 1.62E+00 3.14E+00 2.05E+01 6.90E+00 3.78E+00 1.24E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 2.05443E+01 kpt; spin; max resid(k); each band:
|
|
5.01E+00 2.37E+00 1.62E+00 3.14E+00 2.05E+01 6.90E+00 3.78E+00 1.24E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 1.20245E+01 kpt; spin; max resid(k); each band:
|
|
5.93E+00 1.70E+00 9.09E+00 5.77E+00 1.20E+01 4.17E+00 1.94E+00 1.05E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 2.40653E+01 kpt; spin; max resid(k); each band:
|
|
5.10E-01 2.00E+00 1.15E+01 3.85E+00 2.41E+01 5.98E+00 8.49E-01 1.12E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 2.02891E+01 kpt; spin; max resid(k); each band:
|
|
5.01E+00 2.49E+00 1.69E+00 2.97E+00 2.03E+01 6.91E+00 3.14E+00 1.22E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 2.40653E+01 kpt; spin; max resid(k); each band:
|
|
5.10E-01 2.00E+00 1.15E+01 3.85E+00 2.41E+01 5.98E+00 8.49E-01 1.12E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 2.02891E+01 kpt; spin; max resid(k); each band:
|
|
5.01E+00 2.49E+00 1.69E+00 2.97E+00 2.03E+01 6.91E+00 3.14E+00 1.22E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 1.20245E+01 kpt; spin; max resid(k); each band:
|
|
5.93E+00 1.70E+00 9.09E+00 5.77E+00 1.20E+01 4.17E+00 1.94E+00 1.05E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 1.20245E+01 kpt; spin; max resid(k); each band:
|
|
5.93E+00 1.70E+00 9.09E+00 5.77E+00 1.20E+01 4.17E+00 1.94E+00 1.05E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 2.05443E+01 kpt; spin; max resid(k); each band:
|
|
5.01E+00 2.37E+00 1.62E+00 3.14E+00 2.05E+01 6.90E+00 3.78E+00 1.24E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 2.05443E+01 kpt; spin; max resid(k); each band:
|
|
5.01E+00 2.37E+00 1.62E+00 3.14E+00 2.05E+01 6.90E+00 3.78E+00 1.24E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 2.02553E+01 kpt; spin; max resid(k); each band:
|
|
4.59E+00 2.81E+00 3.58E+00 2.03E+01 4.23E+00 4.20E+00 4.25E+00 4.34E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 1.83040E+01 kpt; spin; max resid(k); each band:
|
|
4.58E+00 3.12E+00 5.33E+00 3.44E+00 6.17E+00 1.83E+01 2.64E+00 1.57E+01
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.47320368E+01 eigvalue= 2.52859419E+00 local= 1.86333688E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -7.45777310E+01 Hartree= 8.78232933E+00 xc= -3.24218197E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 7.19820545E+00 enl0= 1.39897900E+00 enl1= -1.70564498E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.83728811E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 3.29837502E+01 fr.nonlo= 6.80566383E+00 Ewald= 2.97876712E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -5.10455323E+00 frxc 2 = 2.13160140E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1823125221E+02 Ha. Also 2DEtotal= 0.496097602106E+03 eV
|
|
(2DErelax= -4.8372881148E+01 Ha. 2DEnonrelax= 6.6604133357E+01 Ha)
|
|
( non-var. 2DEtotal : 2.0787042926E+01 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- 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 11.4756273596 0.0000000000
|
|
1 1 2 1 -2.5443458076 -0.0000168686
|
|
1 1 3 1 0.0000035102 -0.0000003874
|
|
1 1 1 2 0.3546968998 0.0000036848
|
|
1 1 2 2 1.1927434677 0.0000123736
|
|
1 1 3 2 -0.0000045397 -0.0000004203
|
|
|
|
2 1 1 1 -2.5276944455 0.0000006628
|
|
2 1 2 1 5.0889275199 0.0000000000
|
|
2 1 3 1 0.0000007004 0.0000000019
|
|
2 1 1 2 1.1889304669 0.0000054592
|
|
2 1 2 2 -2.3850303922 -0.0000081994
|
|
2 1 3 2 0.0000006638 -0.0000000028
|
|
|
|
3 1 1 1 -0.0000006673 -0.0000000077
|
|
3 1 2 1 -0.0000000051 0.0000000101
|
|
3 1 3 1 20.7884412604 0.0000000000
|
|
3 1 1 2 0.0000000310 -0.0000000054
|
|
3 1 2 2 0.0000004633 0.0000000162
|
|
3 1 3 2 -8.7307119116 -0.0000025011
|
|
|
|
1 2 1 1 0.3546969114 -0.0000036484
|
|
1 2 2 1 1.1927434071 -0.0000124039
|
|
1 2 3 1 0.0000038862 -0.0000003280
|
|
1 2 1 2 11.4756275855 0.0000000000
|
|
1 2 2 2 -2.5443460596 0.0000167702
|
|
1 2 3 2 -0.0000044014 -0.0000004510
|
|
|
|
2 2 1 1 1.1889304835 -0.0000054346
|
|
2 2 2 1 -2.3850303933 0.0000082025
|
|
2 2 3 1 -0.0000006597 -0.0000000028
|
|
2 2 1 2 -2.5276945793 -0.0000006861
|
|
2 2 2 2 5.0889277299 0.0000000000
|
|
2 2 3 2 -0.0000006997 0.0000000019
|
|
|
|
3 2 1 1 0.0000002046 -0.0000000054
|
|
3 2 2 1 -0.0000004153 0.0000000162
|
|
3 2 3 1 -8.7307118780 0.0000024845
|
|
3 2 1 2 0.0000005424 -0.0000000077
|
|
3 2 2 2 0.0000000405 0.0000000101
|
|
3 2 3 2 20.7884431830 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 0.3690618461 0.0000000000
|
|
1 1 2 1 0.1185917922 -0.0000006264
|
|
1 1 3 1 0.0000000711 -0.0000000078
|
|
1 1 1 2 0.0114072276 0.0000001185
|
|
1 1 2 2 0.0508793770 0.0000005279
|
|
1 1 3 2 -0.0000000919 -0.0000000085
|
|
|
|
2 1 1 1 0.1192101528 0.0000000246
|
|
2 1 2 1 0.2324909663 -0.0000003475
|
|
2 1 3 1 0.0000000574 -0.0000000045
|
|
2 1 1 2 0.0507377784 0.0000002711
|
|
2 1 2 2 -0.0474053916 0.0000000702
|
|
2 1 3 2 -0.0000000376 -0.0000000050
|
|
|
|
3 1 1 1 -0.0000000135 -0.0000000002
|
|
3 1 2 1 -0.0000000079 0.0000000001
|
|
3 1 3 1 0.2651626218 0.0000000000
|
|
3 1 1 2 0.0000000006 -0.0000000001
|
|
3 1 2 2 0.0000000112 0.0000000003
|
|
3 1 3 2 -0.1113627728 -0.0000000319
|
|
|
|
1 2 1 1 0.0114072279 -0.0000001173
|
|
1 2 2 1 0.0508793750 -0.0000005284
|
|
1 2 3 1 0.0000000787 -0.0000000066
|
|
1 2 1 2 0.3690618534 0.0000000000
|
|
1 2 2 2 0.1185917870 0.0000006228
|
|
1 2 3 2 -0.0000000891 -0.0000000091
|
|
|
|
2 2 1 1 0.0507377793 -0.0000002696
|
|
2 2 2 1 -0.0474053925 -0.0000000698
|
|
2 2 3 1 0.0000000300 -0.0000000039
|
|
2 2 1 2 0.1192101520 -0.0000000255
|
|
2 2 2 2 0.2324909694 0.0000003448
|
|
2 2 3 2 -0.0000000678 -0.0000000052
|
|
|
|
3 2 1 1 0.0000000041 -0.0000000001
|
|
3 2 2 1 -0.0000000073 0.0000000003
|
|
3 2 3 1 -0.1113627723 0.0000000317
|
|
3 2 1 2 0.0000000110 -0.0000000002
|
|
3 2 2 2 0.0000000073 0.0000000001
|
|
3 2 3 2 0.2651626463 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
9.981572E-04 1.327458E-03 1.659506E-03 2.077017E-03 2.133240E-03
|
|
2.341680E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 2.190702E+02 2.913434E+02 3.642194E+02 4.558525E+02 4.681920E+02
|
|
- 5.139393E+02
|
|
|
|
================================================================================
|
|
== DATASET 10 ==================================================================
|
|
- nproc = 1
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 7.
|
|
|
|
mkfilename : get1den/=0, take file _DEN from output of DATASET 4.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
|
|
R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
|
|
R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
|
|
Unit cell volume ucvol= 2.3843101E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.5000 ngfft= 10 10 16
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 1.88166
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
|
|
- Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994
|
|
- 22.00000 4.00000 940714 znucl, zion, pspdat
|
|
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 66.67453488
|
|
--- l ekb(1:nproj) -->
|
|
1 0.915537
|
|
2 -8.015692
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
==> 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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 1 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 2 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 3 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 4 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 5 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 6 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 7 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 8 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 9 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 10 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 11 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 12 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 13 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 14 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 15 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 16 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 53 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 54 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 55 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 56 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 57 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 58 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 59 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 60 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 61 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 62 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 63 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 64 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 33 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 35 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 36 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 37 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 38 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 39 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 40 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 41 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 42 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 43 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 44 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 45 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 46 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 47 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 48 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 1.964E+01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 2.1333E+00; max= 1.9643E+01
|
|
0.0000 0.0000 0.0000 1 1.08751E+01 kpt; spin; max resid(k); each band:
|
|
1.65E+00 6.51E-02 3.93E+00 8.82E+00 9.82E+00 3.35E+00 9.34E+00 1.09E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band:
|
|
1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 3.05079E+00 kpt; spin; max resid(k); each band:
|
|
1.22E+00 9.54E-01 2.32E+00 9.59E-01 2.49E+00 1.72E+00 6.37E-01 3.05E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band:
|
|
1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 8.71847E+00 kpt; spin; max resid(k); each band:
|
|
1.67E+00 1.38E-01 3.22E+00 4.54E+00 6.08E+00 5.27E-01 3.99E+00 8.72E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band:
|
|
1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 3.43425E+00 kpt; spin; max resid(k); each band:
|
|
1.01E+00 1.27E+00 1.60E+00 1.79E+00 1.92E+00 2.65E+00 1.08E+00 3.43E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band:
|
|
1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 9.65142E+00 kpt; spin; max resid(k); each band:
|
|
2.57E+00 6.59E-01 3.46E-01 1.80E-01 7.95E+00 3.59E+00 2.12E+00 9.65E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band:
|
|
1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 3.05079E+00 kpt; spin; max resid(k); each band:
|
|
1.22E+00 9.54E-01 2.32E+00 9.59E-01 2.49E+00 1.72E+00 6.37E-01 3.05E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band:
|
|
1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 8.71847E+00 kpt; spin; max resid(k); each band:
|
|
1.67E+00 1.38E-01 3.22E+00 4.54E+00 6.08E+00 5.27E-01 3.99E+00 8.72E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band:
|
|
1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 3.43425E+00 kpt; spin; max resid(k); each band:
|
|
1.01E+00 1.27E+00 1.60E+00 1.79E+00 1.92E+00 2.65E+00 1.08E+00 3.43E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band:
|
|
1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 1.09362E+01 kpt; spin; max resid(k); each band:
|
|
1.66E+00 1.68E+00 2.32E+00 3.55E+00 8.56E+00 9.85E+00 9.45E+00 1.09E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 2.50134E+00 kpt; spin; max resid(k); each band:
|
|
9.84E-01 1.18E+00 1.61E+00 1.45E+00 2.33E+00 2.50E+00 7.35E-01 1.89E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 7.59240E+00 kpt; spin; max resid(k); each band:
|
|
1.67E+00 1.56E+00 1.15E+00 5.78E+00 3.03E+00 4.93E+00 4.25E+00 7.59E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band:
|
|
1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 3.02384E+00 kpt; spin; max resid(k); each band:
|
|
9.89E-01 1.10E+00 1.57E+00 1.98E+00 1.08E+00 2.25E+00 2.22E+00 3.02E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 5.86029E+00 kpt; spin; max resid(k); each band:
|
|
6.09E-01 2.45E+00 1.18E+00 3.26E+00 4.80E+00 3.50E+00 2.41E+00 5.86E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band:
|
|
1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 2.50134E+00 kpt; spin; max resid(k); each band:
|
|
9.84E-01 1.18E+00 1.61E+00 1.45E+00 2.33E+00 2.50E+00 7.35E-01 1.89E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band:
|
|
1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 7.59240E+00 kpt; spin; max resid(k); each band:
|
|
1.67E+00 1.56E+00 1.15E+00 5.78E+00 3.03E+00 4.93E+00 4.25E+00 7.59E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 3.02384E+00 kpt; spin; max resid(k); each band:
|
|
9.89E-01 1.10E+00 1.57E+00 1.98E+00 1.08E+00 2.25E+00 2.22E+00 3.02E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band:
|
|
1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 1.96426E+01 kpt; spin; max resid(k); each band:
|
|
3.09E-02 3.36E+00 4.86E-02 5.89E+00 4.44E-01 4.01E+00 1.87E+01 1.96E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band:
|
|
1.36E-01 2.74E+00 1.59E+00 3.56E+00 5.01E-01 3.83E+00 1.27E+00 4.38E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 4.65462E+00 kpt; spin; max resid(k); each band:
|
|
2.13E-01 1.44E+00 1.01E+00 2.49E+00 1.67E+00 4.65E+00 1.68E+00 9.35E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band:
|
|
1.36E-01 2.74E+00 1.59E+00 3.56E+00 5.01E-01 3.83E+00 1.27E+00 4.38E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 1.20133E+01 kpt; spin; max resid(k); each band:
|
|
4.73E-02 3.20E+00 2.25E-01 2.58E+00 1.21E-01 1.20E+01 3.92E+00 6.10E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band:
|
|
1.94E-01 2.56E+00 4.12E-01 3.44E+00 1.63E+00 1.35E+00 1.83E+00 7.95E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 3.00597E+00 kpt; spin; max resid(k); each band:
|
|
5.00E-01 1.62E+00 8.47E-01 2.82E+00 1.19E+00 2.30E+00 3.01E+00 2.05E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band:
|
|
1.36E-01 2.74E+00 1.59E+00 3.56E+00 5.01E-01 3.83E+00 1.27E+00 4.38E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 1.11087E+01 kpt; spin; max resid(k); each band:
|
|
7.00E-02 2.26E-01 1.91E-01 7.42E+00 3.48E-01 1.11E+01 5.19E+00 3.10E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band:
|
|
1.94E-01 2.56E+00 4.12E-01 3.44E+00 1.63E+00 1.35E+00 1.83E+00 7.95E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 4.65462E+00 kpt; spin; max resid(k); each band:
|
|
2.13E-01 1.44E+00 1.01E+00 2.49E+00 1.67E+00 4.65E+00 1.68E+00 9.35E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band:
|
|
1.94E-01 2.56E+00 4.12E-01 3.44E+00 1.63E+00 1.35E+00 1.83E+00 7.95E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 1.20133E+01 kpt; spin; max resid(k); each band:
|
|
4.73E-02 3.20E+00 2.25E-01 2.58E+00 1.21E-01 1.20E+01 3.92E+00 6.10E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band:
|
|
1.36E-01 2.74E+00 1.59E+00 3.56E+00 5.01E-01 3.83E+00 1.27E+00 4.38E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 3.00597E+00 kpt; spin; max resid(k); each band:
|
|
5.00E-01 1.62E+00 8.47E-01 2.82E+00 1.19E+00 2.30E+00 3.01E+00 2.05E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band:
|
|
1.94E-01 2.56E+00 4.12E-01 3.44E+00 1.63E+00 1.35E+00 1.83E+00 7.95E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 1.09362E+01 kpt; spin; max resid(k); each band:
|
|
1.66E+00 1.68E+00 2.32E+00 3.55E+00 8.56E+00 9.85E+00 9.45E+00 1.09E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 8.02614086E+00 eigvalue= 8.81560842E-01 local= 8.47181237E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.25445300E+01 Hartree= 1.46618436E+00 xc= -8.03953454E-01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.29965517E+00 enl0= 3.83959420E-01 enl1= -5.35879597E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.48025975E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 1.34612255E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.97324694E+00 frxc 2 = 9.07253828E-01
|
|
Resulting in :
|
|
2DEtotal= 0.5336974022E+00 Ha. Also 2DEtotal= 0.145226448759E+02 eV
|
|
(2DErelax= -1.4802597494E+01 Ha. 2DEnonrelax= 1.5336294896E+01 Ha)
|
|
( non-var. 2DEtotal : 1.3846319269E+00 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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 1 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 2 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 3 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 4 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 5 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 6 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 7 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 8 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 9 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 10 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 11 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 12 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 13 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 14 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 15 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 16 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 53 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 54 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 55 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 56 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 57 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 58 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 59 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 60 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 61 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 62 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 63 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 64 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 33 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 35 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 36 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 37 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 38 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 39 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 40 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 41 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 42 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 43 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 44 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 45 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 46 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 47 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 48 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 1.940E+01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 2.1333E+00; max= 1.9397E+01
|
|
0.0000 0.0000 0.0000 1 1.04919E+01 kpt; spin; max resid(k); each band:
|
|
1.65E+00 6.51E-02 3.93E+00 9.57E+00 9.07E+00 3.35E+00 1.05E+01 9.73E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 8.71847E+00 kpt; spin; max resid(k); each band:
|
|
1.67E+00 1.38E-01 3.22E+00 4.54E+00 6.08E+00 5.27E-01 3.99E+00 8.72E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 9.65142E+00 kpt; spin; max resid(k); each band:
|
|
2.57E+00 6.59E-01 3.46E-01 1.80E-01 7.95E+00 3.59E+00 2.12E+00 9.65E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 8.71847E+00 kpt; spin; max resid(k); each band:
|
|
1.67E+00 1.38E-01 3.22E+00 4.54E+00 6.08E+00 5.27E-01 3.99E+00 8.72E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band:
|
|
1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band:
|
|
1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band:
|
|
1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band:
|
|
1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 3.05079E+00 kpt; spin; max resid(k); each band:
|
|
1.22E+00 9.54E-01 2.32E+00 9.59E-01 2.49E+00 1.72E+00 6.37E-01 3.05E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 3.43425E+00 kpt; spin; max resid(k); each band:
|
|
1.01E+00 1.27E+00 1.60E+00 1.79E+00 1.92E+00 2.65E+00 1.08E+00 3.43E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 3.05079E+00 kpt; spin; max resid(k); each band:
|
|
1.22E+00 9.54E-01 2.32E+00 9.59E-01 2.49E+00 1.72E+00 6.37E-01 3.05E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 3.43425E+00 kpt; spin; max resid(k); each band:
|
|
1.01E+00 1.27E+00 1.60E+00 1.79E+00 1.92E+00 2.65E+00 1.08E+00 3.43E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band:
|
|
1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band:
|
|
1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band:
|
|
1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band:
|
|
1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 1.05644E+01 kpt; spin; max resid(k); each band:
|
|
1.66E+00 1.68E+00 2.32E+00 3.55E+00 9.53E+00 8.88E+00 1.06E+01 9.82E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 7.59240E+00 kpt; spin; max resid(k); each band:
|
|
1.67E+00 1.56E+00 1.15E+00 5.78E+00 3.03E+00 4.93E+00 4.25E+00 7.59E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 5.86029E+00 kpt; spin; max resid(k); each band:
|
|
6.09E-01 2.45E+00 1.18E+00 3.26E+00 4.80E+00 3.50E+00 2.41E+00 5.86E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 7.59240E+00 kpt; spin; max resid(k); each band:
|
|
1.67E+00 1.56E+00 1.15E+00 5.78E+00 3.03E+00 4.93E+00 4.25E+00 7.59E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band:
|
|
1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band:
|
|
1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 2.50134E+00 kpt; spin; max resid(k); each band:
|
|
9.84E-01 1.18E+00 1.61E+00 1.45E+00 2.33E+00 2.50E+00 7.35E-01 1.89E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 3.02384E+00 kpt; spin; max resid(k); each band:
|
|
9.89E-01 1.10E+00 1.57E+00 1.98E+00 1.08E+00 2.25E+00 2.22E+00 3.02E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 2.50134E+00 kpt; spin; max resid(k); each band:
|
|
9.84E-01 1.18E+00 1.61E+00 1.45E+00 2.33E+00 2.50E+00 7.35E-01 1.89E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 3.02384E+00 kpt; spin; max resid(k); each band:
|
|
9.89E-01 1.10E+00 1.57E+00 1.98E+00 1.08E+00 2.25E+00 2.22E+00 3.02E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band:
|
|
1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band:
|
|
1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 1.93974E+01 kpt; spin; max resid(k); each band:
|
|
3.09E-02 3.36E+00 4.86E-02 5.89E+00 3.12E+00 1.34E+00 1.94E+01 1.89E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 1.20133E+01 kpt; spin; max resid(k); each band:
|
|
4.73E-02 3.20E+00 2.25E-01 2.58E+00 1.21E-01 1.20E+01 3.92E+00 6.10E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 1.11087E+01 kpt; spin; max resid(k); each band:
|
|
7.00E-02 2.26E-01 1.91E-01 7.42E+00 3.48E-01 1.11E+01 5.19E+00 3.10E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 1.20133E+01 kpt; spin; max resid(k); each band:
|
|
4.73E-02 3.20E+00 2.25E-01 2.58E+00 1.21E-01 1.20E+01 3.92E+00 6.10E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band:
|
|
1.36E-01 2.74E+00 1.59E+00 3.56E+00 5.01E-01 3.83E+00 1.27E+00 4.38E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band:
|
|
1.94E-01 2.56E+00 4.12E-01 3.44E+00 1.63E+00 1.35E+00 1.83E+00 7.95E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band:
|
|
1.94E-01 2.56E+00 4.12E-01 3.44E+00 1.63E+00 1.35E+00 1.83E+00 7.95E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band:
|
|
1.36E-01 2.74E+00 1.59E+00 3.56E+00 5.01E-01 3.83E+00 1.27E+00 4.38E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 4.65462E+00 kpt; spin; max resid(k); each band:
|
|
2.13E-01 1.44E+00 1.01E+00 2.49E+00 1.67E+00 4.65E+00 1.68E+00 9.35E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 3.00597E+00 kpt; spin; max resid(k); each band:
|
|
5.00E-01 1.62E+00 8.47E-01 2.82E+00 1.19E+00 2.30E+00 3.01E+00 2.05E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 4.65462E+00 kpt; spin; max resid(k); each band:
|
|
2.13E-01 1.44E+00 1.01E+00 2.49E+00 1.67E+00 4.65E+00 1.68E+00 9.35E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 3.00597E+00 kpt; spin; max resid(k); each band:
|
|
5.00E-01 1.62E+00 8.47E-01 2.82E+00 1.19E+00 2.30E+00 3.01E+00 2.05E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band:
|
|
1.36E-01 2.74E+00 1.59E+00 3.56E+00 5.01E-01 3.83E+00 1.27E+00 4.38E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band:
|
|
1.36E-01 2.74E+00 1.59E+00 3.56E+00 5.01E-01 3.83E+00 1.27E+00 4.38E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band:
|
|
1.94E-01 2.56E+00 4.12E-01 3.44E+00 1.63E+00 1.35E+00 1.83E+00 7.95E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band:
|
|
1.94E-01 2.56E+00 4.12E-01 3.44E+00 1.63E+00 1.35E+00 1.83E+00 7.95E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 1.05644E+01 kpt; spin; max resid(k); each band:
|
|
1.66E+00 1.68E+00 2.32E+00 3.55E+00 9.53E+00 8.88E+00 1.06E+01 9.82E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 7.59240E+00 kpt; spin; max resid(k); each band:
|
|
1.67E+00 1.56E+00 1.15E+00 5.78E+00 3.03E+00 4.93E+00 4.25E+00 7.59E+00
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 8.02614186E+00 eigvalue= 8.81561880E-01 local= 8.47178774E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.25445300E+01 Hartree= 1.46618438E+00 xc= -8.03953464E-01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.29965332E+00 enl0= 3.83961723E-01 enl1= -5.35879657E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.48025981E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 1.34612255E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.97324694E+00 frxc 2 = 9.07253828E-01
|
|
Resulting in :
|
|
2DEtotal= 0.5336968237E+00 Ha. Also 2DEtotal= 0.145226291335E+02 eV
|
|
(2DErelax= -1.4802598073E+01 Ha. 2DEnonrelax= 1.5336294896E+01 Ha)
|
|
( non-var. 2DEtotal : 1.3846316220E+00 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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 1 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 2 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 3 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 4 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 5 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 6 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 7 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 8 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 9 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 10 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 11 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 12 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 13 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 14 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 15 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 16 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 53 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 54 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 55 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 56 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 57 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 58 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 59 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 60 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 61 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 62 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 63 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 64 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 33 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 35 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 36 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 37 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 38 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 39 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 40 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 41 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 42 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 43 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 44 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 45 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 46 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 47 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 48 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 3.157E+01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 5.2586E+00; max= 3.1573E+01
|
|
0.0000 0.0000 0.0000 1 3.15731E+01 kpt; spin; max resid(k); each band:
|
|
4.96E+00 3.72E+00 1.50E+00 2.30E+00 2.30E+00 3.16E+01 2.54E+00 2.54E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 2.30931E+01 kpt; spin; max resid(k); each band:
|
|
4.92E+00 4.22E+00 1.22E+00 4.12E+00 5.94E+00 1.29E+01 9.20E-01 2.31E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 2.46130E+01 kpt; spin; max resid(k); each band:
|
|
6.92E+00 2.24E+00 8.01E+00 5.99E+00 2.24E+00 1.65E+00 5.57E-01 2.46E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 2.30931E+01 kpt; spin; max resid(k); each band:
|
|
4.92E+00 4.22E+00 1.22E+00 4.12E+00 5.94E+00 1.29E+01 9.20E-01 2.31E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 2.30931E+01 kpt; spin; max resid(k); each band:
|
|
4.92E+00 4.22E+00 1.22E+00 4.12E+00 5.94E+00 1.29E+01 9.20E-01 2.31E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 1.07512E+01 kpt; spin; max resid(k); each band:
|
|
4.69E+00 4.25E+00 2.76E+00 6.54E+00 3.62E+00 1.06E+01 1.08E+01 4.23E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 1.07512E+01 kpt; spin; max resid(k); each band:
|
|
4.69E+00 4.25E+00 2.76E+00 6.54E+00 3.62E+00 1.06E+01 1.08E+01 4.23E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 2.30931E+01 kpt; spin; max resid(k); each band:
|
|
4.92E+00 4.22E+00 1.22E+00 4.12E+00 5.94E+00 1.29E+01 9.20E-01 2.31E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 2.46130E+01 kpt; spin; max resid(k); each band:
|
|
6.92E+00 2.24E+00 8.01E+00 5.99E+00 2.24E+00 1.65E+00 5.57E-01 2.46E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 1.07512E+01 kpt; spin; max resid(k); each band:
|
|
4.69E+00 4.25E+00 2.76E+00 6.54E+00 3.62E+00 1.06E+01 1.08E+01 4.23E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 2.46130E+01 kpt; spin; max resid(k); each band:
|
|
6.92E+00 2.24E+00 8.01E+00 5.99E+00 2.24E+00 1.65E+00 5.57E-01 2.46E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 1.07512E+01 kpt; spin; max resid(k); each band:
|
|
4.69E+00 4.25E+00 2.76E+00 6.54E+00 3.62E+00 1.06E+01 1.08E+01 4.23E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 2.30931E+01 kpt; spin; max resid(k); each band:
|
|
4.92E+00 4.22E+00 1.22E+00 4.12E+00 5.94E+00 1.29E+01 9.20E-01 2.31E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 2.30931E+01 kpt; spin; max resid(k); each band:
|
|
4.92E+00 4.22E+00 1.22E+00 4.12E+00 5.94E+00 1.29E+01 9.20E-01 2.31E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 1.07512E+01 kpt; spin; max resid(k); each band:
|
|
4.69E+00 4.25E+00 2.76E+00 6.54E+00 3.62E+00 1.06E+01 1.08E+01 4.23E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 1.07512E+01 kpt; spin; max resid(k); each band:
|
|
4.69E+00 4.25E+00 2.76E+00 6.54E+00 3.62E+00 1.06E+01 1.08E+01 4.23E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 1.99820E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 2.97E+00 3.58E+00 2.00E+01 4.70E+00 4.70E+00 4.71E+00 4.71E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 1.79308E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 1.33006E+01 kpt; spin; max resid(k); each band:
|
|
2.25E+00 6.16E+00 5.21E+00 4.39E+00 8.56E+00 5.90E+00 1.80E+00 1.33E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 1.79308E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 1.79308E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 1.24805E+01 kpt; spin; max resid(k); each band:
|
|
4.55E+00 2.72E+00 2.48E+00 8.58E+00 6.64E+00 1.25E+01 7.03E+00 6.98E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 1.24805E+01 kpt; spin; max resid(k); each band:
|
|
4.55E+00 2.72E+00 2.48E+00 8.58E+00 6.64E+00 1.25E+01 7.03E+00 6.98E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 1.79308E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 1.33006E+01 kpt; spin; max resid(k); each band:
|
|
2.25E+00 6.16E+00 5.21E+00 4.39E+00 8.56E+00 5.90E+00 1.80E+00 1.33E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 1.24805E+01 kpt; spin; max resid(k); each band:
|
|
4.55E+00 2.72E+00 2.48E+00 8.58E+00 6.64E+00 1.25E+01 7.03E+00 6.98E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 1.33006E+01 kpt; spin; max resid(k); each band:
|
|
2.25E+00 6.16E+00 5.21E+00 4.39E+00 8.56E+00 5.90E+00 1.80E+00 1.33E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 1.24805E+01 kpt; spin; max resid(k); each band:
|
|
4.55E+00 2.72E+00 2.48E+00 8.58E+00 6.64E+00 1.25E+01 7.03E+00 6.98E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 1.79308E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 1.79308E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 1.24805E+01 kpt; spin; max resid(k); each band:
|
|
4.55E+00 2.72E+00 2.48E+00 8.58E+00 6.64E+00 1.25E+01 7.03E+00 6.98E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 1.24805E+01 kpt; spin; max resid(k); each band:
|
|
4.55E+00 2.72E+00 2.48E+00 8.58E+00 6.64E+00 1.25E+01 7.03E+00 6.98E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 1.42050E+01 kpt; spin; max resid(k); each band:
|
|
1.39E+00 6.22E+00 3.36E+00 1.42E+01 1.02E+01 1.02E+01 4.41E+00 4.51E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 1.02674E+01 kpt; spin; max resid(k); each band:
|
|
1.64E+00 6.26E+00 5.35E+00 8.49E+00 3.98E+00 1.03E+01 1.00E+01 1.67E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 2.05796E+01 kpt; spin; max resid(k); each band:
|
|
1.89E+00 5.94E-01 3.61E+00 1.17E+01 5.57E+00 2.06E+01 1.31E+01 9.82E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 1.02674E+01 kpt; spin; max resid(k); each band:
|
|
1.64E+00 6.26E+00 5.35E+00 8.49E+00 3.98E+00 1.03E+01 1.00E+01 1.67E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 1.02674E+01 kpt; spin; max resid(k); each band:
|
|
1.64E+00 6.26E+00 5.35E+00 8.49E+00 3.98E+00 1.03E+01 1.00E+01 1.67E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 2.01559E+01 kpt; spin; max resid(k); each band:
|
|
2.33E+00 5.22E+00 3.03E+00 1.49E+00 6.75E+00 2.02E+01 1.27E+01 2.77E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 2.01559E+01 kpt; spin; max resid(k); each band:
|
|
2.33E+00 5.22E+00 3.03E+00 1.49E+00 6.75E+00 2.02E+01 1.27E+01 2.77E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 1.02674E+01 kpt; spin; max resid(k); each band:
|
|
1.64E+00 6.26E+00 5.35E+00 8.49E+00 3.98E+00 1.03E+01 1.00E+01 1.67E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 2.05796E+01 kpt; spin; max resid(k); each band:
|
|
1.89E+00 5.94E-01 3.61E+00 1.17E+01 5.57E+00 2.06E+01 1.31E+01 9.82E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 2.01559E+01 kpt; spin; max resid(k); each band:
|
|
2.33E+00 5.22E+00 3.03E+00 1.49E+00 6.75E+00 2.02E+01 1.27E+01 2.77E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 2.05796E+01 kpt; spin; max resid(k); each band:
|
|
1.89E+00 5.94E-01 3.61E+00 1.17E+01 5.57E+00 2.06E+01 1.31E+01 9.82E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 2.01559E+01 kpt; spin; max resid(k); each band:
|
|
2.33E+00 5.22E+00 3.03E+00 1.49E+00 6.75E+00 2.02E+01 1.27E+01 2.77E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 1.02674E+01 kpt; spin; max resid(k); each band:
|
|
1.64E+00 6.26E+00 5.35E+00 8.49E+00 3.98E+00 1.03E+01 1.00E+01 1.67E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 1.02674E+01 kpt; spin; max resid(k); each band:
|
|
1.64E+00 6.26E+00 5.35E+00 8.49E+00 3.98E+00 1.03E+01 1.00E+01 1.67E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 2.01559E+01 kpt; spin; max resid(k); each band:
|
|
2.33E+00 5.22E+00 3.03E+00 1.49E+00 6.75E+00 2.02E+01 1.27E+01 2.77E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 2.01559E+01 kpt; spin; max resid(k); each band:
|
|
2.33E+00 5.22E+00 3.03E+00 1.49E+00 6.75E+00 2.02E+01 1.27E+01 2.77E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 1.99857E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 2.97E+00 3.58E+00 2.00E+01 4.70E+00 4.70E+00 4.71E+00 4.71E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 1.79321E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.53797390E+01 eigvalue= 2.61645447E+00 local= 2.01661415E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.62686743E+02 Hartree= 1.02739519E+02 xc= -6.37854181E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 9.84183175E+00 enl0= 1.20597670E+00 enl1= -1.83630747E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.43628224E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 3.29837502E+01 fr.nonlo= 6.80566383E+00 Ewald= 1.25434837E+02
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -5.13399757E+00 frxc 2 = 2.13159940E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1859362888E+02 Ha. Also 2DEtotal= 0.505958372696E+03 eV
|
|
(2DErelax= -1.4362822439E+02 Ha. 2DEnonrelax= 1.6222185327E+02 Ha)
|
|
( non-var. 2DEtotal : 2.1696944470E+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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 1 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 2 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 3 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 4 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 5 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 6 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 7 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 8 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 9 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 10 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 11 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 12 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 13 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 14 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 15 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 16 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 53 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 54 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 55 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 56 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 57 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 58 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 59 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 60 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 61 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 62 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 63 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 64 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 33 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 35 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 36 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 37 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 38 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 39 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 40 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 41 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 42 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 43 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 44 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 45 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 46 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 47 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 48 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 1.964E+01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 2.1333E+00; max= 1.9643E+01
|
|
0.0000 0.0000 0.0000 1 1.08751E+01 kpt; spin; max resid(k); each band:
|
|
1.65E+00 6.51E-02 3.93E+00 8.82E+00 9.82E+00 3.35E+00 9.34E+00 1.09E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band:
|
|
1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 3.05079E+00 kpt; spin; max resid(k); each band:
|
|
1.22E+00 9.54E-01 2.32E+00 9.59E-01 2.49E+00 1.72E+00 6.37E-01 3.05E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band:
|
|
1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 8.71847E+00 kpt; spin; max resid(k); each band:
|
|
1.67E+00 1.38E-01 3.22E+00 4.54E+00 6.08E+00 5.27E-01 3.99E+00 8.72E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band:
|
|
1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 3.43425E+00 kpt; spin; max resid(k); each band:
|
|
1.01E+00 1.27E+00 1.60E+00 1.79E+00 1.92E+00 2.65E+00 1.08E+00 3.43E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band:
|
|
1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 9.65142E+00 kpt; spin; max resid(k); each band:
|
|
2.57E+00 6.59E-01 3.46E-01 1.80E-01 7.95E+00 3.59E+00 2.12E+00 9.65E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band:
|
|
1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 3.05079E+00 kpt; spin; max resid(k); each band:
|
|
1.22E+00 9.54E-01 2.32E+00 9.59E-01 2.49E+00 1.72E+00 6.37E-01 3.05E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band:
|
|
1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 8.71847E+00 kpt; spin; max resid(k); each band:
|
|
1.67E+00 1.38E-01 3.22E+00 4.54E+00 6.08E+00 5.27E-01 3.99E+00 8.72E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band:
|
|
1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 3.43425E+00 kpt; spin; max resid(k); each band:
|
|
1.01E+00 1.27E+00 1.60E+00 1.79E+00 1.92E+00 2.65E+00 1.08E+00 3.43E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band:
|
|
1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 1.09362E+01 kpt; spin; max resid(k); each band:
|
|
1.66E+00 1.68E+00 2.32E+00 3.55E+00 8.56E+00 9.85E+00 9.45E+00 1.09E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 2.50134E+00 kpt; spin; max resid(k); each band:
|
|
9.84E-01 1.18E+00 1.61E+00 1.45E+00 2.33E+00 2.50E+00 7.35E-01 1.89E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 7.59240E+00 kpt; spin; max resid(k); each band:
|
|
1.67E+00 1.56E+00 1.15E+00 5.78E+00 3.03E+00 4.93E+00 4.25E+00 7.59E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band:
|
|
1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 3.02384E+00 kpt; spin; max resid(k); each band:
|
|
9.89E-01 1.10E+00 1.57E+00 1.98E+00 1.08E+00 2.25E+00 2.22E+00 3.02E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 5.86029E+00 kpt; spin; max resid(k); each band:
|
|
6.09E-01 2.45E+00 1.18E+00 3.26E+00 4.80E+00 3.50E+00 2.41E+00 5.86E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band:
|
|
1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 2.50134E+00 kpt; spin; max resid(k); each band:
|
|
9.84E-01 1.18E+00 1.61E+00 1.45E+00 2.33E+00 2.50E+00 7.35E-01 1.89E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band:
|
|
1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 7.59240E+00 kpt; spin; max resid(k); each band:
|
|
1.67E+00 1.56E+00 1.15E+00 5.78E+00 3.03E+00 4.93E+00 4.25E+00 7.59E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 3.02384E+00 kpt; spin; max resid(k); each band:
|
|
9.89E-01 1.10E+00 1.57E+00 1.98E+00 1.08E+00 2.25E+00 2.22E+00 3.02E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band:
|
|
1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 1.96426E+01 kpt; spin; max resid(k); each band:
|
|
3.36E+00 3.09E-02 5.89E+00 4.86E-02 1.87E+01 1.96E+01 4.44E-01 4.01E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band:
|
|
2.74E+00 1.36E-01 3.56E+00 1.59E+00 3.83E+00 5.01E-01 4.38E+00 1.27E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 4.65462E+00 kpt; spin; max resid(k); each band:
|
|
1.44E+00 2.13E-01 2.49E+00 1.01E+00 4.65E+00 1.67E+00 9.35E-01 1.68E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band:
|
|
2.74E+00 1.36E-01 3.56E+00 1.59E+00 3.83E+00 5.01E-01 4.38E+00 1.27E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 1.20133E+01 kpt; spin; max resid(k); each band:
|
|
3.20E+00 4.73E-02 2.58E+00 2.25E-01 1.20E+01 1.21E-01 6.10E+00 3.92E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band:
|
|
2.56E+00 1.94E-01 3.44E+00 4.12E-01 1.35E+00 1.63E+00 7.95E+00 1.83E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 3.00597E+00 kpt; spin; max resid(k); each band:
|
|
1.62E+00 5.00E-01 2.82E+00 8.47E-01 2.30E+00 1.19E+00 2.05E+00 3.01E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band:
|
|
2.74E+00 1.36E-01 3.56E+00 1.59E+00 3.83E+00 5.01E-01 4.38E+00 1.27E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 1.11087E+01 kpt; spin; max resid(k); each band:
|
|
2.26E-01 7.00E-02 7.42E+00 1.91E-01 1.11E+01 3.48E-01 3.10E+00 5.19E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band:
|
|
2.56E+00 1.94E-01 3.44E+00 4.12E-01 1.35E+00 1.63E+00 7.95E+00 1.83E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 4.65462E+00 kpt; spin; max resid(k); each band:
|
|
1.44E+00 2.13E-01 2.49E+00 1.01E+00 4.65E+00 1.67E+00 9.35E-01 1.68E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band:
|
|
2.56E+00 1.94E-01 3.44E+00 4.12E-01 1.35E+00 1.63E+00 7.95E+00 1.83E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 1.20133E+01 kpt; spin; max resid(k); each band:
|
|
3.20E+00 4.73E-02 2.58E+00 2.25E-01 1.20E+01 1.21E-01 6.10E+00 3.92E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band:
|
|
2.74E+00 1.36E-01 3.56E+00 1.59E+00 3.83E+00 5.01E-01 4.38E+00 1.27E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 3.00597E+00 kpt; spin; max resid(k); each band:
|
|
1.62E+00 5.00E-01 2.82E+00 8.47E-01 2.30E+00 1.19E+00 2.05E+00 3.01E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band:
|
|
2.56E+00 1.94E-01 3.44E+00 4.12E-01 1.35E+00 1.63E+00 7.95E+00 1.83E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 1.09362E+01 kpt; spin; max resid(k); each band:
|
|
1.66E+00 1.68E+00 2.32E+00 3.55E+00 8.56E+00 9.85E+00 9.45E+00 1.09E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 7.99615127E+00 eigvalue= 8.72961044E-01 local= 8.61841689E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.25445299E+01 Hartree= 1.46618438E+00 xc= -8.03953304E-01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.29965518E+00 enl0= 3.85591916E-01 enl1= -5.36408294E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.48301806E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 1.34612255E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.97324700E+00 frxc 2 = 9.07253989E-01
|
|
Resulting in :
|
|
2DEtotal= 0.5061143509E+00 Ha. Also 2DEtotal= 0.137720718806E+02 eV
|
|
(2DErelax= -1.4830180648E+01 Ha. 2DEnonrelax= 1.5336294999E+01 Ha)
|
|
( non-var. 2DEtotal : 1.3819885856E+00 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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 1 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 2 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 3 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 4 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 5 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 6 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 7 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 8 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 9 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 10 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 11 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 12 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 13 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 14 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 15 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 16 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 53 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 54 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 55 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 56 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 57 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 58 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 59 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 60 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 61 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 62 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 63 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 64 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 33 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 35 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 36 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 37 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 38 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 39 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 40 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 41 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 42 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 43 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 44 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 45 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 46 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 47 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 48 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 1.940E+01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 2.1333E+00; max= 1.9397E+01
|
|
0.0000 0.0000 0.0000 1 1.04919E+01 kpt; spin; max resid(k); each band:
|
|
1.65E+00 6.51E-02 3.93E+00 9.57E+00 9.07E+00 3.35E+00 1.05E+01 9.73E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 8.71847E+00 kpt; spin; max resid(k); each band:
|
|
1.67E+00 1.38E-01 3.22E+00 4.54E+00 6.08E+00 5.27E-01 3.99E+00 8.72E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 9.65142E+00 kpt; spin; max resid(k); each band:
|
|
2.57E+00 6.59E-01 3.46E-01 1.80E-01 7.95E+00 3.59E+00 2.12E+00 9.65E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 8.71847E+00 kpt; spin; max resid(k); each band:
|
|
1.67E+00 1.38E-01 3.22E+00 4.54E+00 6.08E+00 5.27E-01 3.99E+00 8.72E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band:
|
|
1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band:
|
|
1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band:
|
|
1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band:
|
|
1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 3.05079E+00 kpt; spin; max resid(k); each band:
|
|
1.22E+00 9.54E-01 2.32E+00 9.59E-01 2.49E+00 1.72E+00 6.37E-01 3.05E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 3.43425E+00 kpt; spin; max resid(k); each band:
|
|
1.01E+00 1.27E+00 1.60E+00 1.79E+00 1.92E+00 2.65E+00 1.08E+00 3.43E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 3.05079E+00 kpt; spin; max resid(k); each band:
|
|
1.22E+00 9.54E-01 2.32E+00 9.59E-01 2.49E+00 1.72E+00 6.37E-01 3.05E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 3.43425E+00 kpt; spin; max resid(k); each band:
|
|
1.01E+00 1.27E+00 1.60E+00 1.79E+00 1.92E+00 2.65E+00 1.08E+00 3.43E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band:
|
|
1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band:
|
|
1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band:
|
|
1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band:
|
|
1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 1.05644E+01 kpt; spin; max resid(k); each band:
|
|
1.66E+00 1.68E+00 2.32E+00 3.55E+00 9.53E+00 8.88E+00 1.06E+01 9.82E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 7.59240E+00 kpt; spin; max resid(k); each band:
|
|
1.67E+00 1.56E+00 1.15E+00 5.78E+00 3.03E+00 4.93E+00 4.25E+00 7.59E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 5.86029E+00 kpt; spin; max resid(k); each band:
|
|
6.09E-01 2.45E+00 1.18E+00 3.26E+00 4.80E+00 3.50E+00 2.41E+00 5.86E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 7.59240E+00 kpt; spin; max resid(k); each band:
|
|
1.67E+00 1.56E+00 1.15E+00 5.78E+00 3.03E+00 4.93E+00 4.25E+00 7.59E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band:
|
|
1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band:
|
|
1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 2.50134E+00 kpt; spin; max resid(k); each band:
|
|
9.84E-01 1.18E+00 1.61E+00 1.45E+00 2.33E+00 2.50E+00 7.35E-01 1.89E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 3.02384E+00 kpt; spin; max resid(k); each band:
|
|
9.89E-01 1.10E+00 1.57E+00 1.98E+00 1.08E+00 2.25E+00 2.22E+00 3.02E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 2.50134E+00 kpt; spin; max resid(k); each band:
|
|
9.84E-01 1.18E+00 1.61E+00 1.45E+00 2.33E+00 2.50E+00 7.35E-01 1.89E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 3.02384E+00 kpt; spin; max resid(k); each band:
|
|
9.89E-01 1.10E+00 1.57E+00 1.98E+00 1.08E+00 2.25E+00 2.22E+00 3.02E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band:
|
|
1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band:
|
|
1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band:
|
|
1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 1.93974E+01 kpt; spin; max resid(k); each band:
|
|
3.36E+00 3.09E-02 5.89E+00 4.86E-02 1.94E+01 1.89E+01 3.12E+00 1.34E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 1.20133E+01 kpt; spin; max resid(k); each band:
|
|
3.20E+00 4.73E-02 2.58E+00 2.25E-01 1.20E+01 1.21E-01 6.10E+00 3.92E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 1.11087E+01 kpt; spin; max resid(k); each band:
|
|
2.26E-01 7.00E-02 7.42E+00 1.91E-01 1.11E+01 3.48E-01 3.10E+00 5.19E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 1.20133E+01 kpt; spin; max resid(k); each band:
|
|
3.20E+00 4.73E-02 2.58E+00 2.25E-01 1.20E+01 1.21E-01 6.10E+00 3.92E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band:
|
|
2.74E+00 1.36E-01 3.56E+00 1.59E+00 3.83E+00 5.01E-01 4.38E+00 1.27E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band:
|
|
2.56E+00 1.94E-01 3.44E+00 4.12E-01 1.35E+00 1.63E+00 7.95E+00 1.83E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band:
|
|
2.56E+00 1.94E-01 3.44E+00 4.12E-01 1.35E+00 1.63E+00 7.95E+00 1.83E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band:
|
|
2.74E+00 1.36E-01 3.56E+00 1.59E+00 3.83E+00 5.01E-01 4.38E+00 1.27E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 4.65462E+00 kpt; spin; max resid(k); each band:
|
|
1.44E+00 2.13E-01 2.49E+00 1.01E+00 4.65E+00 1.67E+00 9.35E-01 1.68E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 3.00597E+00 kpt; spin; max resid(k); each band:
|
|
1.62E+00 5.00E-01 2.82E+00 8.47E-01 2.30E+00 1.19E+00 2.05E+00 3.01E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 4.65462E+00 kpt; spin; max resid(k); each band:
|
|
1.44E+00 2.13E-01 2.49E+00 1.01E+00 4.65E+00 1.67E+00 9.35E-01 1.68E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 3.00597E+00 kpt; spin; max resid(k); each band:
|
|
1.62E+00 5.00E-01 2.82E+00 8.47E-01 2.30E+00 1.19E+00 2.05E+00 3.01E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band:
|
|
2.74E+00 1.36E-01 3.56E+00 1.59E+00 3.83E+00 5.01E-01 4.38E+00 1.27E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band:
|
|
2.74E+00 1.36E-01 3.56E+00 1.59E+00 3.83E+00 5.01E-01 4.38E+00 1.27E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band:
|
|
2.56E+00 1.94E-01 3.44E+00 4.12E-01 1.35E+00 1.63E+00 7.95E+00 1.83E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band:
|
|
2.56E+00 1.94E-01 3.44E+00 4.12E-01 1.35E+00 1.63E+00 7.95E+00 1.83E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 1.05644E+01 kpt; spin; max resid(k); each band:
|
|
1.66E+00 1.68E+00 2.32E+00 3.55E+00 9.53E+00 8.88E+00 1.06E+01 9.82E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 7.59240E+00 kpt; spin; max resid(k); each band:
|
|
1.67E+00 1.56E+00 1.15E+00 5.78E+00 3.03E+00 4.93E+00 4.25E+00 7.59E+00
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 7.99615227E+00 eigvalue= 8.72962159E-01 local= 8.61839084E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.25445299E+01 Hartree= 1.46618440E+00 xc= -8.03953315E-01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.29965333E+00 enl0= 3.85594246E-01 enl1= -5.36408466E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.48301824E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 1.34612255E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.97324700E+00 frxc 2 = 9.07253989E-01
|
|
Resulting in :
|
|
2DEtotal= 0.5061126035E+00 Ha. Also 2DEtotal= 0.137720243313E+02 eV
|
|
(2DErelax= -1.4830182396E+01 Ha. 2DEnonrelax= 1.5336294999E+01 Ha)
|
|
( non-var. 2DEtotal : 1.3819877119E+00 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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 1 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 2 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 3 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 4 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 5 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 6 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 7 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 8 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 9 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 10 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 11 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 12 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 13 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 14 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 15 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 16 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 53 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 54 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 55 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 56 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 57 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 58 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 59 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 60 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 61 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 62 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 63 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 64 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 33 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 35 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 36 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 37 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 38 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 39 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 40 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 41 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 42 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 43 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 44 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 45 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 46 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 47 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 48 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 3.157E+01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 5.2586E+00; max= 3.1573E+01
|
|
0.0000 0.0000 0.0000 1 3.15731E+01 kpt; spin; max resid(k); each band:
|
|
4.96E+00 3.72E+00 1.50E+00 2.30E+00 2.30E+00 3.16E+01 2.54E+00 2.54E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 2.30931E+01 kpt; spin; max resid(k); each band:
|
|
4.92E+00 4.22E+00 1.22E+00 4.12E+00 5.94E+00 1.29E+01 9.20E-01 2.31E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 2.46130E+01 kpt; spin; max resid(k); each band:
|
|
6.92E+00 2.24E+00 8.01E+00 5.99E+00 2.24E+00 1.65E+00 5.57E-01 2.46E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 2.30931E+01 kpt; spin; max resid(k); each band:
|
|
4.92E+00 4.22E+00 1.22E+00 4.12E+00 5.94E+00 1.29E+01 9.20E-01 2.31E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 2.30931E+01 kpt; spin; max resid(k); each band:
|
|
4.92E+00 4.22E+00 1.22E+00 4.12E+00 5.94E+00 1.29E+01 9.20E-01 2.31E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 1.07512E+01 kpt; spin; max resid(k); each band:
|
|
4.69E+00 4.25E+00 2.76E+00 6.54E+00 3.62E+00 1.06E+01 1.08E+01 4.23E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 1.07512E+01 kpt; spin; max resid(k); each band:
|
|
4.69E+00 4.25E+00 2.76E+00 6.54E+00 3.62E+00 1.06E+01 1.08E+01 4.23E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 2.30931E+01 kpt; spin; max resid(k); each band:
|
|
4.92E+00 4.22E+00 1.22E+00 4.12E+00 5.94E+00 1.29E+01 9.20E-01 2.31E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 2.46130E+01 kpt; spin; max resid(k); each band:
|
|
6.92E+00 2.24E+00 8.01E+00 5.99E+00 2.24E+00 1.65E+00 5.57E-01 2.46E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 1.07512E+01 kpt; spin; max resid(k); each band:
|
|
4.69E+00 4.25E+00 2.76E+00 6.54E+00 3.62E+00 1.06E+01 1.08E+01 4.23E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 2.46130E+01 kpt; spin; max resid(k); each band:
|
|
6.92E+00 2.24E+00 8.01E+00 5.99E+00 2.24E+00 1.65E+00 5.57E-01 2.46E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 1.07512E+01 kpt; spin; max resid(k); each band:
|
|
4.69E+00 4.25E+00 2.76E+00 6.54E+00 3.62E+00 1.06E+01 1.08E+01 4.23E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 2.30931E+01 kpt; spin; max resid(k); each band:
|
|
4.92E+00 4.22E+00 1.22E+00 4.12E+00 5.94E+00 1.29E+01 9.20E-01 2.31E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 2.30931E+01 kpt; spin; max resid(k); each band:
|
|
4.92E+00 4.22E+00 1.22E+00 4.12E+00 5.94E+00 1.29E+01 9.20E-01 2.31E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 1.07512E+01 kpt; spin; max resid(k); each band:
|
|
4.69E+00 4.25E+00 2.76E+00 6.54E+00 3.62E+00 1.06E+01 1.08E+01 4.23E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 1.07512E+01 kpt; spin; max resid(k); each band:
|
|
4.69E+00 4.25E+00 2.76E+00 6.54E+00 3.62E+00 1.06E+01 1.08E+01 4.23E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 1.99820E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 2.97E+00 3.58E+00 2.00E+01 4.70E+00 4.70E+00 4.71E+00 4.71E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 1.79308E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 1.33006E+01 kpt; spin; max resid(k); each band:
|
|
2.25E+00 6.16E+00 5.21E+00 4.39E+00 8.56E+00 5.90E+00 1.80E+00 1.33E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 1.79308E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 1.79308E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 1.24805E+01 kpt; spin; max resid(k); each band:
|
|
4.55E+00 2.72E+00 2.48E+00 8.58E+00 6.64E+00 1.25E+01 7.03E+00 6.98E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 1.24805E+01 kpt; spin; max resid(k); each band:
|
|
4.55E+00 2.72E+00 2.48E+00 8.58E+00 6.64E+00 1.25E+01 7.03E+00 6.98E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 1.79308E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 1.33006E+01 kpt; spin; max resid(k); each band:
|
|
2.25E+00 6.16E+00 5.21E+00 4.39E+00 8.56E+00 5.90E+00 1.80E+00 1.33E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 1.24805E+01 kpt; spin; max resid(k); each band:
|
|
4.55E+00 2.72E+00 2.48E+00 8.58E+00 6.64E+00 1.25E+01 7.03E+00 6.98E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 1.33006E+01 kpt; spin; max resid(k); each band:
|
|
2.25E+00 6.16E+00 5.21E+00 4.39E+00 8.56E+00 5.90E+00 1.80E+00 1.33E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 1.24805E+01 kpt; spin; max resid(k); each band:
|
|
4.55E+00 2.72E+00 2.48E+00 8.58E+00 6.64E+00 1.25E+01 7.03E+00 6.98E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 1.79308E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 1.79308E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 1.24805E+01 kpt; spin; max resid(k); each band:
|
|
4.55E+00 2.72E+00 2.48E+00 8.58E+00 6.64E+00 1.25E+01 7.03E+00 6.98E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 1.24805E+01 kpt; spin; max resid(k); each band:
|
|
4.55E+00 2.72E+00 2.48E+00 8.58E+00 6.64E+00 1.25E+01 7.03E+00 6.98E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 1.42050E+01 kpt; spin; max resid(k); each band:
|
|
6.22E+00 1.39E+00 1.42E+01 3.36E+00 4.41E+00 4.51E+00 1.02E+01 1.02E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 1.02674E+01 kpt; spin; max resid(k); each band:
|
|
6.26E+00 1.64E+00 8.49E+00 5.35E+00 1.03E+01 3.98E+00 1.67E+00 1.00E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 2.05796E+01 kpt; spin; max resid(k); each band:
|
|
5.94E-01 1.89E+00 1.17E+01 3.61E+00 2.06E+01 5.57E+00 9.82E-01 1.31E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 1.02674E+01 kpt; spin; max resid(k); each band:
|
|
6.26E+00 1.64E+00 8.49E+00 5.35E+00 1.03E+01 3.98E+00 1.67E+00 1.00E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 1.02674E+01 kpt; spin; max resid(k); each band:
|
|
6.26E+00 1.64E+00 8.49E+00 5.35E+00 1.03E+01 3.98E+00 1.67E+00 1.00E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 2.01559E+01 kpt; spin; max resid(k); each band:
|
|
5.22E+00 2.33E+00 1.49E+00 3.03E+00 2.02E+01 6.75E+00 2.77E+00 1.27E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 2.01559E+01 kpt; spin; max resid(k); each band:
|
|
5.22E+00 2.33E+00 1.49E+00 3.03E+00 2.02E+01 6.75E+00 2.77E+00 1.27E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 1.02674E+01 kpt; spin; max resid(k); each band:
|
|
6.26E+00 1.64E+00 8.49E+00 5.35E+00 1.03E+01 3.98E+00 1.67E+00 1.00E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 2.05796E+01 kpt; spin; max resid(k); each band:
|
|
5.94E-01 1.89E+00 1.17E+01 3.61E+00 2.06E+01 5.57E+00 9.82E-01 1.31E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 2.01559E+01 kpt; spin; max resid(k); each band:
|
|
5.22E+00 2.33E+00 1.49E+00 3.03E+00 2.02E+01 6.75E+00 2.77E+00 1.27E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 2.05796E+01 kpt; spin; max resid(k); each band:
|
|
5.94E-01 1.89E+00 1.17E+01 3.61E+00 2.06E+01 5.57E+00 9.82E-01 1.31E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 2.01559E+01 kpt; spin; max resid(k); each band:
|
|
5.22E+00 2.33E+00 1.49E+00 3.03E+00 2.02E+01 6.75E+00 2.77E+00 1.27E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 1.02674E+01 kpt; spin; max resid(k); each band:
|
|
6.26E+00 1.64E+00 8.49E+00 5.35E+00 1.03E+01 3.98E+00 1.67E+00 1.00E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 1.02674E+01 kpt; spin; max resid(k); each band:
|
|
6.26E+00 1.64E+00 8.49E+00 5.35E+00 1.03E+01 3.98E+00 1.67E+00 1.00E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 2.01559E+01 kpt; spin; max resid(k); each band:
|
|
5.22E+00 2.33E+00 1.49E+00 3.03E+00 2.02E+01 6.75E+00 2.77E+00 1.27E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 2.01559E+01 kpt; spin; max resid(k); each band:
|
|
5.22E+00 2.33E+00 1.49E+00 3.03E+00 2.02E+01 6.75E+00 2.77E+00 1.27E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 1.99857E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 2.97E+00 3.58E+00 2.00E+01 4.70E+00 4.70E+00 4.71E+00 4.71E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 1.79321E+01 kpt; spin; max resid(k); each band:
|
|
4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.53742030E+01 eigvalue= 2.60983168E+00 local= 2.03466903E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.62686743E+02 Hartree= 1.02739519E+02 xc= -6.37854187E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 9.84183132E+00 enl0= 1.21514492E+00 enl1= -1.83629740E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.43613060E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 3.29837502E+01 fr.nonlo= 6.80566383E+00 Ewald= 1.25434837E+02
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -5.13399757E+00 frxc 2 = 2.13160140E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1860879551E+02 Ha. Also 2DEtotal= 0.506371077833E+03 eV
|
|
(2DErelax= -1.4361305975E+02 Ha. 2DEnonrelax= 1.6222185526E+02 Ha)
|
|
( non-var. 2DEtotal : 2.1696996596E+01 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- 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 1.3846320129 0.0000000000
|
|
1 1 2 1 -0.6923304111 0.0000000087
|
|
1 1 3 1 -0.0000000710 -0.0000000042
|
|
1 1 1 2 -0.0000000020 -0.0000020080
|
|
1 1 2 2 -0.0000000010 0.0000010038
|
|
1 1 3 2 -0.0000000279 -0.0000000047
|
|
|
|
2 1 1 1 -0.6923310068 -0.0000000018
|
|
2 1 2 1 1.3846317081 0.0000000000
|
|
2 1 3 1 0.0000001062 0.0000000013
|
|
2 1 1 2 0.0000000024 0.0000010022
|
|
2 1 2 2 -0.0000000024 -0.0000020073
|
|
2 1 3 2 0.0000000093 0.0000000137
|
|
|
|
3 1 1 1 -0.0000004756 -0.0000003193
|
|
3 1 2 1 0.0000004733 0.0000001742
|
|
3 1 3 1 21.6970362101 0.0000000000
|
|
3 1 1 2 -0.0000009940 -0.0000018772
|
|
3 1 2 2 0.0000000692 0.0000047514
|
|
3 1 3 2 0.0000001616 0.0000625696
|
|
|
|
1 2 1 1 0.0000000026 0.0000020059
|
|
1 2 2 1 -0.0000000021 -0.0000010032
|
|
1 2 3 1 -0.0000000274 -0.0000000047
|
|
1 2 1 2 1.3819886717 0.0000000000
|
|
1 2 2 2 -0.6910059329 0.0000000087
|
|
1 2 3 2 0.0000000183 -0.0000000043
|
|
|
|
2 2 1 1 -0.0000000003 -0.0000010048
|
|
2 2 2 1 -0.0000000013 0.0000020062
|
|
2 2 3 1 0.0000000096 0.0000000137
|
|
2 2 1 2 -0.6910067120 -0.0000000019
|
|
2 2 2 2 1.3819877979 0.0000000000
|
|
2 2 3 2 -0.0000000469 0.0000000020
|
|
|
|
3 2 1 1 0.0000005782 -0.0000018797
|
|
3 2 2 1 0.0000000397 0.0000047954
|
|
3 2 3 1 -0.0000002660 -0.0000648621
|
|
3 2 1 2 -0.0000005305 -0.0000003297
|
|
3 2 2 2 0.0000002141 0.0000001800
|
|
3 2 3 2 21.6970883355 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 0.0445304497 0.0000000000
|
|
1 1 2 1 -0.0000005349 0.0000000003
|
|
1 1 3 1 -0.0000000014 -0.0000000001
|
|
1 1 1 2 -0.0000000001 -0.0000000646
|
|
1 1 2 2 -0.0000000001 -0.0000000000
|
|
1 1 3 2 -0.0000000006 -0.0000000001
|
|
|
|
2 1 1 1 -0.0000005570 -0.0000000001
|
|
2 1 2 1 0.0445298062 0.0000000001
|
|
2 1 3 1 0.0000000017 -0.0000000000
|
|
2 1 1 2 0.0000000001 -0.0000000001
|
|
2 1 2 2 -0.0000000001 -0.0000000646
|
|
2 1 3 2 -0.0000000001 0.0000000003
|
|
|
|
3 1 1 1 -0.0000000096 -0.0000000065
|
|
3 1 2 1 0.0000000055 0.0000000003
|
|
3 1 3 1 0.2767520149 0.0000000000
|
|
3 1 1 2 -0.0000000201 -0.0000000380
|
|
3 1 2 2 -0.0000000100 0.0000000892
|
|
3 1 3 2 0.0000000021 0.0000007981
|
|
|
|
1 2 1 1 0.0000000001 0.0000000645
|
|
1 2 2 1 -0.0000000000 -0.0000000000
|
|
1 2 3 1 -0.0000000006 -0.0000000001
|
|
1 2 1 2 0.0444454385 0.0000000000
|
|
1 2 2 2 -0.0000004307 0.0000000003
|
|
1 2 3 2 0.0000000004 -0.0000000001
|
|
|
|
2 2 1 1 0.0000000000 -0.0000000001
|
|
2 2 2 1 -0.0000000001 0.0000000645
|
|
2 2 3 1 -0.0000000001 0.0000000003
|
|
2 2 1 2 -0.0000004596 -0.0000000001
|
|
2 2 2 2 0.0444448871 0.0000000001
|
|
2 2 3 2 -0.0000000009 -0.0000000000
|
|
|
|
3 2 1 1 0.0000000117 -0.0000000381
|
|
3 2 2 1 0.0000000077 0.0000000902
|
|
3 2 3 1 -0.0000000034 -0.0000008273
|
|
3 2 1 2 -0.0000000107 -0.0000000067
|
|
3 2 2 2 -0.0000000012 0.0000000004
|
|
3 2 3 2 0.2767526798 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.50000
|
|
Phonon energies in Hartree :
|
|
7.135963E-04 7.136047E-04 7.142772E-04 7.142873E-04 1.780688E-03
|
|
1.780694E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 1.566163E+02 1.566181E+02 1.567657E+02 1.567679E+02 3.908159E+02
|
|
- 3.908171E+02
|
|
|
|
================================================================================
|
|
== DATASET 11 ==================================================================
|
|
- nproc = 1
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 7.
|
|
|
|
mkfilename : get1den/=0, take file _DEN from output of DATASET 5.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
|
|
R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
|
|
R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
|
|
Unit cell volume ucvol= 2.3843101E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.5000 0.0000 0.5000 ngfft= 10 10 16
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 1.80076
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
|
|
- Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994
|
|
- 22.00000 4.00000 940714 znucl, zion, pspdat
|
|
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 66.67453488
|
|
--- l ekb(1:nproj) -->
|
|
1 0.915537
|
|
2 -8.015692
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
==> 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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 1 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 2 94
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 3 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 4 94
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 5 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 6 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 7 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 8 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 9 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 10 90
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 11 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 12 90
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 13 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 14 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 15 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 16 94
|
|
- newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 17 82
|
|
- newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 19 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 55 91, make ikpt,npw= 21 91
|
|
- newkpt: read input wf with ikpt,npw= 56 95, make ikpt,npw= 22 95
|
|
- newkpt: read input wf with ikpt,npw= 53 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 54 91, make ikpt,npw= 24 91
|
|
- newkpt: read input wf with ikpt,npw= 59 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 60 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 57 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 58 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 63 91, make ikpt,npw= 29 91
|
|
- newkpt: read input wf with ikpt,npw= 64 91, make ikpt,npw= 30 91
|
|
- newkpt: read input wf with ikpt,npw= 61 95, make ikpt,npw= 31 95
|
|
- newkpt: read input wf with ikpt,npw= 62 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 33 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 34 88
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 35 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 37 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 38 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 39 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 40 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 41 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 42 89
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 43 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 44 89
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 45 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 46 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 47 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 48 88
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 49 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 1.570E+01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 2.1977E+00; max= 1.5704E+01
|
|
0.0000 0.0000 0.0000 1 8.02596E+00 kpt; spin; max resid(k); each band:
|
|
2.00E+00 1.45E-01 4.02E+00 6.17E+00 7.20E+00 2.02E+00 6.31E+00 8.03E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 4.94172E+00 kpt; spin; max resid(k); each band:
|
|
1.72E+00 5.35E-01 3.28E+00 2.16E+00 4.94E+00 3.99E+00 3.12E+00 3.05E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 3.62677E+00 kpt; spin; max resid(k); each band:
|
|
1.30E+00 1.18E+00 2.67E+00 1.07E+00 2.90E+00 2.15E+00 8.01E-01 3.63E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 4.94145E+00 kpt; spin; max resid(k); each band:
|
|
1.72E+00 5.35E-01 3.28E+00 2.16E+00 4.94E+00 3.99E+00 3.12E+00 3.05E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 9.35417E+00 kpt; spin; max resid(k); each band:
|
|
1.99E+00 2.11E-01 3.39E+00 4.36E+00 4.35E+00 6.81E-01 3.86E+00 9.35E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 5.55123E+00 kpt; spin; max resid(k); each band:
|
|
1.69E+00 1.36E+00 2.18E+00 7.06E-01 4.39E+00 1.81E+00 2.97E+00 5.55E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 3.80365E+00 kpt; spin; max resid(k); each band:
|
|
1.13E+00 1.58E+00 1.77E+00 1.81E+00 2.13E+00 2.69E+00 1.09E+00 3.80E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 4.54749E+00 kpt; spin; max resid(k); each band:
|
|
1.74E+00 5.33E-01 3.16E+00 2.18E+00 4.55E+00 4.07E+00 2.93E+00 3.24E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 9.76319E+00 kpt; spin; max resid(k); each band:
|
|
2.82E+00 7.66E-01 3.90E-01 2.84E-01 7.12E+00 3.61E+00 2.14E+00 9.76E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 5.72006E+00 kpt; spin; max resid(k); each band:
|
|
1.73E+00 1.31E+00 2.23E+00 7.21E-01 4.43E+00 1.85E+00 3.13E+00 5.72E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 3.16740E+00 kpt; spin; max resid(k); each band:
|
|
1.34E+00 1.12E+00 2.39E+00 1.04E+00 2.40E+00 1.92E+00 8.25E-01 3.17E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 5.71927E+00 kpt; spin; max resid(k); each band:
|
|
1.73E+00 1.31E+00 2.23E+00 7.21E-01 4.43E+00 1.85E+00 3.13E+00 5.72E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 9.35417E+00 kpt; spin; max resid(k); each band:
|
|
1.99E+00 2.11E-01 3.39E+00 4.36E+00 4.35E+00 6.81E-01 3.86E+00 9.35E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 4.54735E+00 kpt; spin; max resid(k); each band:
|
|
1.74E+00 5.33E-01 3.16E+00 2.18E+00 4.55E+00 4.07E+00 2.93E+00 3.24E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 3.80365E+00 kpt; spin; max resid(k); each band:
|
|
1.13E+00 1.58E+00 1.77E+00 1.81E+00 2.13E+00 2.69E+00 1.09E+00 3.80E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 5.55057E+00 kpt; spin; max resid(k); each band:
|
|
1.69E+00 1.35E+00 2.18E+00 7.06E-01 4.39E+00 1.81E+00 2.97E+00 5.55E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 8.61648E+00 kpt; spin; max resid(k); each band:
|
|
2.00E+00 1.91E+00 2.27E+00 2.57E+00 6.04E+00 7.74E+00 6.49E+00 8.62E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 4.33119E+00 kpt; spin; max resid(k); each band:
|
|
1.72E+00 1.66E+00 2.34E+00 2.40E+00 3.85E+00 4.33E+00 3.16E+00 3.88E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 3.05420E+00 kpt; spin; max resid(k); each band:
|
|
1.23E+00 1.27E+00 1.88E+00 1.56E+00 2.72E+00 3.05E+00 9.67E-01 2.19E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 4.33120E+00 kpt; spin; max resid(k); each band:
|
|
1.72E+00 1.66E+00 2.34E+00 2.40E+00 3.85E+00 4.33E+00 3.16E+00 3.88E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 7.35933E+00 kpt; spin; max resid(k); each band:
|
|
1.98E+00 1.81E+00 1.20E+00 5.50E+00 2.63E+00 3.89E+00 4.21E+00 7.36E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 5.47814E+00 kpt; spin; max resid(k); each band:
|
|
1.68E+00 1.43E+00 2.19E+00 1.67E+00 2.10E+00 1.85E+00 4.89E+00 5.48E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 3.37250E+00 kpt; spin; max resid(k); each band:
|
|
1.16E+00 1.36E+00 1.72E+00 2.19E+00 1.30E+00 2.59E+00 2.52E+00 3.37E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 3.94496E+00 kpt; spin; max resid(k); each band:
|
|
1.73E+00 1.66E+00 2.31E+00 2.41E+00 3.88E+00 3.94E+00 2.98E+00 3.46E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 5.93174E+00 kpt; spin; max resid(k); each band:
|
|
7.12E-01 2.69E+00 1.30E+00 3.36E+00 3.86E+00 3.22E+00 2.45E+00 5.93E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 5.67875E+00 kpt; spin; max resid(k); each band:
|
|
1.72E+00 1.45E+00 2.23E+00 1.60E+00 2.14E+00 1.75E+00 4.99E+00 5.68E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 2.54051E+00 kpt; spin; max resid(k); each band:
|
|
1.12E+00 1.31E+00 1.75E+00 1.55E+00 2.18E+00 2.54E+00 9.12E-01 2.04E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 5.67803E+00 kpt; spin; max resid(k); each band:
|
|
1.72E+00 1.45E+00 2.23E+00 1.60E+00 2.14E+00 1.75E+00 4.99E+00 5.68E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 7.35937E+00 kpt; spin; max resid(k); each band:
|
|
1.98E+00 1.81E+00 1.20E+00 5.50E+00 2.63E+00 3.89E+00 4.21E+00 7.36E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 3.94482E+00 kpt; spin; max resid(k); each band:
|
|
1.73E+00 1.66E+00 2.31E+00 2.41E+00 3.88E+00 3.94E+00 2.98E+00 3.46E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 3.37250E+00 kpt; spin; max resid(k); each band:
|
|
1.16E+00 1.36E+00 1.72E+00 2.19E+00 1.30E+00 2.59E+00 2.52E+00 3.37E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 5.47754E+00 kpt; spin; max resid(k); each band:
|
|
1.68E+00 1.43E+00 2.19E+00 1.67E+00 2.10E+00 1.85E+00 4.89E+00 5.48E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 1.57045E+01 kpt; spin; max resid(k); each band:
|
|
4.59E-02 3.95E+00 1.88E-01 4.77E+00 4.29E-01 3.93E+00 1.30E+01 1.57E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 5.04409E+00 kpt; spin; max resid(k); each band:
|
|
1.55E-01 3.26E+00 1.66E+00 4.14E+00 6.33E-01 4.04E+00 1.28E+00 5.04E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 5.28729E+00 kpt; spin; max resid(k); each band:
|
|
2.58E-01 1.91E+00 1.15E+00 2.52E+00 1.93E+00 5.29E+00 1.67E+00 1.19E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 5.04326E+00 kpt; spin; max resid(k); each band:
|
|
1.55E-01 3.26E+00 1.66E+00 4.14E+00 6.33E-01 4.04E+00 1.28E+00 5.04E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 1.08970E+01 kpt; spin; max resid(k); each band:
|
|
6.65E-02 3.82E+00 2.81E-01 2.71E+00 2.40E-01 1.09E+01 4.20E+00 6.37E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 8.39099E+00 kpt; spin; max resid(k); each band:
|
|
2.25E-01 2.99E+00 4.04E-01 4.00E+00 1.63E+00 1.36E+00 1.98E+00 8.39E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 3.06614E+00 kpt; spin; max resid(k); each band:
|
|
5.34E-01 1.97E+00 8.62E-01 2.98E+00 1.20E+00 2.53E+00 3.07E+00 2.34E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 5.07445E+00 kpt; spin; max resid(k); each band:
|
|
1.56E-01 3.28E+00 1.69E+00 4.38E+00 6.04E-01 3.69E+00 1.39E+00 5.07E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 7.64824E+00 kpt; spin; max resid(k); each band:
|
|
8.71E-02 3.54E-01 1.74E-01 7.62E+00 3.45E-01 7.65E+00 4.67E+00 2.98E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 9.28716E+00 kpt; spin; max resid(k); each band:
|
|
2.09E-01 3.08E+00 4.17E-01 4.17E+00 1.69E+00 1.34E+00 1.97E+00 9.29E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 4.24005E+00 kpt; spin; max resid(k); each band:
|
|
2.37E-01 1.83E+00 1.12E+00 2.54E+00 1.96E+00 4.24E+00 1.69E+00 1.19E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 9.28541E+00 kpt; spin; max resid(k); each band:
|
|
2.09E-01 3.08E+00 4.17E-01 4.16E+00 1.69E+00 1.34E+00 1.97E+00 9.29E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 1.08956E+01 kpt; spin; max resid(k); each band:
|
|
6.65E-02 3.82E+00 2.81E-01 2.71E+00 2.40E-01 1.09E+01 4.20E+00 6.37E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 5.07584E+00 kpt; spin; max resid(k); each band:
|
|
1.56E-01 3.28E+00 1.69E+00 4.38E+00 6.04E-01 3.69E+00 1.39E+00 5.08E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 3.06615E+00 kpt; spin; max resid(k); each band:
|
|
5.34E-01 1.97E+00 8.62E-01 2.98E+00 1.20E+00 2.53E+00 3.07E+00 2.34E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 8.38968E+00 kpt; spin; max resid(k); each band:
|
|
2.25E-01 2.99E+00 4.04E-01 4.00E+00 1.63E+00 1.36E+00 1.98E+00 8.39E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 8.61648E+00 kpt; spin; max resid(k); each band:
|
|
2.00E+00 1.91E+00 2.27E+00 2.57E+00 6.04E+00 7.74E+00 6.49E+00 8.62E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 4.33119E+00 kpt; spin; max resid(k); each band:
|
|
1.72E+00 1.66E+00 2.34E+00 2.40E+00 3.85E+00 4.33E+00 3.16E+00 3.88E+00
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 9.96296628E+00 eigvalue= 1.04295308E+00 local= 8.87416556E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -5.24359503E+01 Hartree= 1.50310161E+01 xc= -2.81389381E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.81379978E+00 enl0= 5.03232879E-01 enl1= -7.07724934E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.10857088E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 2.63000905E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -2.08392615E+00 frxc 2 = 9.07253828E-01
|
|
Resulting in :
|
|
2DEtotal= 0.9093874893E+01 Ha. Also 2DEtotal= 0.247456920491E+03 eV
|
|
(2DErelax= -3.1085708777E+01 Ha. 2DEnonrelax= 4.0179583670E+01 Ha)
|
|
( non-var. 2DEtotal : 1.0422983830E+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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 1 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 2 94
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 3 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 4 94
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 5 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 6 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 7 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 8 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 9 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 10 90
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 11 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 12 90
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 13 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 14 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 15 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 16 94
|
|
- newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 17 82
|
|
- newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 19 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 55 91, make ikpt,npw= 21 91
|
|
- newkpt: read input wf with ikpt,npw= 56 95, make ikpt,npw= 22 95
|
|
- newkpt: read input wf with ikpt,npw= 53 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 54 91, make ikpt,npw= 24 91
|
|
- newkpt: read input wf with ikpt,npw= 59 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 60 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 57 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 58 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 63 91, make ikpt,npw= 29 91
|
|
- newkpt: read input wf with ikpt,npw= 64 91, make ikpt,npw= 30 91
|
|
- newkpt: read input wf with ikpt,npw= 61 95, make ikpt,npw= 31 95
|
|
- newkpt: read input wf with ikpt,npw= 62 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 33 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 34 88
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 35 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 37 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 38 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 39 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 40 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 41 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 42 89
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 43 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 44 89
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 45 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 46 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 47 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 48 88
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 49 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 1.777E+01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 2.1444E+00; max= 1.7766E+01
|
|
0.0000 0.0000 0.0000 1 8.11720E+00 kpt; spin; max resid(k); each band:
|
|
1.76E+00 9.40E-02 3.80E+00 6.90E+00 7.61E+00 2.54E+00 7.58E+00 8.12E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 8.97483E+00 kpt; spin; max resid(k); each band:
|
|
1.74E+00 1.61E-01 3.43E+00 4.46E+00 6.04E+00 6.59E-01 4.15E+00 8.97E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 1.07219E+01 kpt; spin; max resid(k); each band:
|
|
2.58E+00 6.69E-01 5.00E-01 2.42E-01 8.90E+00 3.92E+00 2.19E+00 1.07E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 8.97483E+00 kpt; spin; max resid(k); each band:
|
|
1.74E+00 1.61E-01 3.43E+00 4.46E+00 6.04E+00 6.59E-01 4.15E+00 8.97E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 4.35468E+00 kpt; spin; max resid(k); each band:
|
|
1.56E+00 5.09E-01 2.81E+00 2.12E+00 4.35E+00 3.92E+00 2.62E+00 3.14E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 5.08893E+00 kpt; spin; max resid(k); each band:
|
|
1.52E+00 1.23E+00 2.02E+00 6.92E-01 3.88E+00 1.71E+00 2.85E+00 5.09E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 5.08881E+00 kpt; spin; max resid(k); each band:
|
|
1.52E+00 1.23E+00 2.02E+00 6.92E-01 3.88E+00 1.71E+00 2.85E+00 5.09E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 4.35468E+00 kpt; spin; max resid(k); each band:
|
|
1.56E+00 5.09E-01 2.81E+00 2.12E+00 4.35E+00 3.92E+00 2.62E+00 3.14E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 3.19488E+00 kpt; spin; max resid(k); each band:
|
|
1.27E+00 1.02E+00 2.37E+00 9.87E-01 2.29E+00 1.73E+00 5.97E-01 3.19E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 3.62628E+00 kpt; spin; max resid(k); each band:
|
|
1.09E+00 1.39E+00 1.69E+00 1.82E+00 2.15E+00 2.74E+00 1.20E+00 3.63E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 3.19488E+00 kpt; spin; max resid(k); each band:
|
|
1.27E+00 1.02E+00 2.37E+00 9.87E-01 2.29E+00 1.73E+00 5.97E-01 3.19E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 3.62607E+00 kpt; spin; max resid(k); each band:
|
|
1.09E+00 1.38E+00 1.69E+00 1.82E+00 2.15E+00 2.74E+00 1.20E+00 3.63E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 4.35468E+00 kpt; spin; max resid(k); each band:
|
|
1.56E+00 5.09E-01 2.81E+00 2.12E+00 4.35E+00 3.92E+00 2.62E+00 3.14E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 4.35470E+00 kpt; spin; max resid(k); each band:
|
|
1.56E+00 5.09E-01 2.81E+00 2.12E+00 4.35E+00 3.92E+00 2.62E+00 3.14E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 5.08881E+00 kpt; spin; max resid(k); each band:
|
|
1.52E+00 1.23E+00 2.02E+00 6.92E-01 3.88E+00 1.71E+00 2.85E+00 5.09E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 5.08881E+00 kpt; spin; max resid(k); each band:
|
|
1.52E+00 1.23E+00 2.02E+00 6.92E-01 3.88E+00 1.71E+00 2.85E+00 5.09E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 8.39877E+00 kpt; spin; max resid(k); each band:
|
|
1.76E+00 1.72E+00 2.22E+00 2.97E+00 7.25E+00 7.58E+00 8.01E+00 8.40E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 8.38631E+00 kpt; spin; max resid(k); each band:
|
|
1.74E+00 1.66E+00 1.29E+00 5.75E+00 2.98E+00 5.23E+00 4.45E+00 8.39E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 6.28413E+00 kpt; spin; max resid(k); each band:
|
|
6.32E-01 2.48E+00 1.29E+00 3.50E+00 5.54E+00 3.92E+00 2.68E+00 6.28E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 8.38621E+00 kpt; spin; max resid(k); each band:
|
|
1.74E+00 1.66E+00 1.29E+00 5.75E+00 2.98E+00 5.23E+00 4.45E+00 8.39E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 3.91933E+00 kpt; spin; max resid(k); each band:
|
|
1.55E+00 1.49E+00 2.11E+00 2.39E+00 3.72E+00 3.92E+00 2.68E+00 3.18E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 5.20412E+00 kpt; spin; max resid(k); each band:
|
|
1.49E+00 1.28E+00 2.01E+00 1.51E+00 1.96E+00 1.82E+00 4.49E+00 5.20E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 5.20400E+00 kpt; spin; max resid(k); each band:
|
|
1.49E+00 1.28E+00 2.01E+00 1.51E+00 1.96E+00 1.82E+00 4.49E+00 5.20E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 3.91915E+00 kpt; spin; max resid(k); each band:
|
|
1.55E+00 1.49E+00 2.11E+00 2.39E+00 3.72E+00 3.92E+00 2.68E+00 3.18E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 2.41213E+00 kpt; spin; max resid(k); each band:
|
|
1.03E+00 1.26E+00 1.67E+00 1.49E+00 2.10E+00 2.41E+00 7.25E-01 1.94E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 3.15974E+00 kpt; spin; max resid(k); each band:
|
|
1.12E+00 1.24E+00 1.67E+00 2.02E+00 1.16E+00 2.28E+00 2.41E+00 3.16E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 2.41213E+00 kpt; spin; max resid(k); each band:
|
|
1.03E+00 1.26E+00 1.67E+00 1.49E+00 2.10E+00 2.41E+00 7.25E-01 1.94E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 3.15957E+00 kpt; spin; max resid(k); each band:
|
|
1.12E+00 1.24E+00 1.67E+00 2.02E+00 1.16E+00 2.28E+00 2.41E+00 3.16E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 3.91915E+00 kpt; spin; max resid(k); each band:
|
|
1.55E+00 1.49E+00 2.11E+00 2.39E+00 3.72E+00 3.92E+00 2.68E+00 3.18E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 3.91910E+00 kpt; spin; max resid(k); each band:
|
|
1.55E+00 1.49E+00 2.11E+00 2.39E+00 3.72E+00 3.92E+00 2.68E+00 3.18E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 5.20400E+00 kpt; spin; max resid(k); each band:
|
|
1.49E+00 1.28E+00 2.01E+00 1.51E+00 1.96E+00 1.82E+00 4.49E+00 5.20E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 5.20400E+00 kpt; spin; max resid(k); each band:
|
|
1.49E+00 1.28E+00 2.01E+00 1.51E+00 1.96E+00 1.82E+00 4.49E+00 5.20E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 1.77657E+01 kpt; spin; max resid(k); each band:
|
|
3.36E-02 3.54E+00 9.90E-02 5.28E+00 3.44E+00 1.46E+00 1.54E+01 1.78E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 1.20727E+01 kpt; spin; max resid(k); each band:
|
|
5.23E-02 3.37E+00 2.79E-01 2.62E+00 1.41E-01 1.21E+01 3.96E+00 6.48E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 1.19341E+01 kpt; spin; max resid(k); each band:
|
|
7.60E-02 2.94E-01 2.50E-01 7.28E+00 4.13E-01 1.19E+01 4.85E+00 3.21E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 1.20726E+01 kpt; spin; max resid(k); each band:
|
|
5.23E-02 3.37E+00 2.79E-01 2.62E+00 1.41E-01 1.21E+01 3.96E+00 6.48E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 4.49508E+00 kpt; spin; max resid(k); each band:
|
|
1.50E-01 2.92E+00 1.66E+00 4.20E+00 5.72E-01 3.58E+00 1.41E+00 4.50E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 7.62020E+00 kpt; spin; max resid(k); each band:
|
|
1.95E-01 2.63E+00 4.12E-01 3.55E+00 1.63E+00 1.30E+00 1.80E+00 7.62E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 7.61987E+00 kpt; spin; max resid(k); each band:
|
|
1.95E-01 2.63E+00 4.12E-01 3.55E+00 1.63E+00 1.30E+00 1.80E+00 7.62E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 4.49522E+00 kpt; spin; max resid(k); each band:
|
|
1.50E-01 2.92E+00 1.66E+00 4.20E+00 5.72E-01 3.58E+00 1.41E+00 4.50E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 4.20398E+00 kpt; spin; max resid(k); each band:
|
|
2.32E-01 1.56E+00 1.11E+00 2.50E+00 1.87E+00 4.20E+00 1.39E+00 8.25E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 3.19023E+00 kpt; spin; max resid(k); each band:
|
|
5.24E-01 1.88E+00 8.46E-01 3.03E+00 1.22E+00 2.18E+00 3.19E+00 2.51E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 4.20398E+00 kpt; spin; max resid(k); each band:
|
|
2.32E-01 1.56E+00 1.11E+00 2.50E+00 1.87E+00 4.20E+00 1.39E+00 8.25E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 3.19021E+00 kpt; spin; max resid(k); each band:
|
|
5.24E-01 1.88E+00 8.46E-01 3.03E+00 1.22E+00 2.18E+00 3.19E+00 2.51E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 4.49522E+00 kpt; spin; max resid(k); each band:
|
|
1.50E-01 2.92E+00 1.66E+00 4.20E+00 5.72E-01 3.58E+00 1.41E+00 4.50E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 4.49531E+00 kpt; spin; max resid(k); each band:
|
|
1.50E-01 2.92E+00 1.66E+00 4.20E+00 5.72E-01 3.58E+00 1.41E+00 4.50E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 7.61987E+00 kpt; spin; max resid(k); each band:
|
|
1.95E-01 2.63E+00 4.12E-01 3.55E+00 1.63E+00 1.30E+00 1.80E+00 7.62E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 7.61988E+00 kpt; spin; max resid(k); each band:
|
|
1.95E-01 2.63E+00 4.12E-01 3.55E+00 1.63E+00 1.30E+00 1.80E+00 7.62E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 8.39878E+00 kpt; spin; max resid(k); each band:
|
|
1.76E+00 1.72E+00 2.22E+00 2.97E+00 7.25E+00 7.58E+00 8.01E+00 8.40E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 8.38631E+00 kpt; spin; max resid(k); each band:
|
|
1.74E+00 1.66E+00 1.29E+00 5.75E+00 2.98E+00 5.23E+00 4.45E+00 8.39E+00
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 8.53324794E+00 eigvalue= 9.04266695E-01 local= 8.65270926E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.50002275E+01 Hartree= 2.44916445E+00 xc= -1.40416250E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.09245007E+00 enl0= 4.54697996E-01 enl1= -6.58918052E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.66944725E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 5.41135294E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -2.01062822E+00 frxc 2 = 9.07253828E-01
|
|
Resulting in :
|
|
2DEtotal= 0.2669671539E+01 Ha. Also 2DEtotal= 0.726454570236E+02 eV
|
|
(2DErelax= -1.6694472477E+01 Ha. 2DEnonrelax= 1.9364144016E+01 Ha)
|
|
( non-var. 2DEtotal : 3.5694399902E+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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 1 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 2 94
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 3 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 4 94
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 5 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 6 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 7 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 8 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 9 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 10 90
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 11 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 12 90
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 13 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 14 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 15 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 16 94
|
|
- newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 17 82
|
|
- newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 19 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 55 91, make ikpt,npw= 21 91
|
|
- newkpt: read input wf with ikpt,npw= 56 95, make ikpt,npw= 22 95
|
|
- newkpt: read input wf with ikpt,npw= 53 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 54 91, make ikpt,npw= 24 91
|
|
- newkpt: read input wf with ikpt,npw= 59 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 60 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 57 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 58 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 63 91, make ikpt,npw= 29 91
|
|
- newkpt: read input wf with ikpt,npw= 64 91, make ikpt,npw= 30 91
|
|
- newkpt: read input wf with ikpt,npw= 61 95, make ikpt,npw= 31 95
|
|
- newkpt: read input wf with ikpt,npw= 62 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 33 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 34 88
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 35 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 37 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 38 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 39 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 40 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 41 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 42 89
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 43 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 44 89
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 45 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 46 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 47 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 48 88
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 49 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 2.822E+01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 5.2963E+00; max= 2.8219E+01
|
|
0.0000 0.0000 0.0000 1 2.82194E+01 kpt; spin; max resid(k); each band:
|
|
4.91E+00 3.65E+00 1.18E+00 2.01E+00 2.07E+00 2.82E+01 2.11E+00 2.23E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 2.37961E+01 kpt; spin; max resid(k); each band:
|
|
4.81E+00 4.41E+00 1.00E+00 4.37E+00 6.17E+00 1.26E+01 1.10E+00 2.38E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 2.81038E+01 kpt; spin; max resid(k); each band:
|
|
6.95E+00 2.19E+00 9.59E+00 6.10E+00 2.97E+00 1.55E+00 5.02E-01 2.81E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 2.37961E+01 kpt; spin; max resid(k); each band:
|
|
4.81E+00 4.41E+00 1.00E+00 4.37E+00 6.17E+00 1.26E+01 1.10E+00 2.38E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 2.33298E+01 kpt; spin; max resid(k); each band:
|
|
4.81E+00 4.38E+00 1.02E+00 4.18E+00 6.13E+00 1.31E+01 1.14E+00 2.33E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 1.08358E+01 kpt; spin; max resid(k); each band:
|
|
4.60E+00 4.36E+00 2.83E+00 6.65E+00 3.44E+00 1.06E+01 1.08E+01 3.93E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 1.08358E+01 kpt; spin; max resid(k); each band:
|
|
4.60E+00 4.36E+00 2.83E+00 6.65E+00 3.44E+00 1.06E+01 1.08E+01 3.93E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 2.33298E+01 kpt; spin; max resid(k); each band:
|
|
4.81E+00 4.38E+00 1.02E+00 4.18E+00 6.13E+00 1.31E+01 1.14E+00 2.33E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 2.37177E+01 kpt; spin; max resid(k); each band:
|
|
6.78E+00 2.14E+00 8.64E+00 5.93E+00 2.41E+00 1.45E+00 6.05E-01 2.37E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 1.10708E+01 kpt; spin; max resid(k); each band:
|
|
4.59E+00 4.32E+00 2.84E+00 6.75E+00 3.42E+00 1.04E+01 1.11E+01 4.01E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 2.37177E+01 kpt; spin; max resid(k); each band:
|
|
6.78E+00 2.14E+00 8.64E+00 5.93E+00 2.41E+00 1.45E+00 6.05E-01 2.37E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 1.10708E+01 kpt; spin; max resid(k); each band:
|
|
4.59E+00 4.32E+00 2.84E+00 6.75E+00 3.42E+00 1.04E+01 1.11E+01 4.01E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 2.33298E+01 kpt; spin; max resid(k); each band:
|
|
4.81E+00 4.38E+00 1.02E+00 4.18E+00 6.13E+00 1.31E+01 1.14E+00 2.33E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 2.33298E+01 kpt; spin; max resid(k); each band:
|
|
4.81E+00 4.38E+00 1.02E+00 4.18E+00 6.13E+00 1.31E+01 1.14E+00 2.33E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 1.08358E+01 kpt; spin; max resid(k); each band:
|
|
4.60E+00 4.36E+00 2.83E+00 6.65E+00 3.44E+00 1.06E+01 1.08E+01 3.93E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 1.08358E+01 kpt; spin; max resid(k); each band:
|
|
4.60E+00 4.36E+00 2.83E+00 6.65E+00 3.44E+00 1.06E+01 1.08E+01 3.93E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 2.12247E+01 kpt; spin; max resid(k); each band:
|
|
4.55E+00 2.86E+00 3.45E+00 2.12E+01 4.17E+00 4.28E+00 4.09E+00 4.18E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 1.78297E+01 kpt; spin; max resid(k); each band:
|
|
4.57E+00 3.11E+00 5.85E+00 3.56E+00 5.85E+00 1.78E+01 2.43E+00 1.61E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 1.43903E+01 kpt; spin; max resid(k); each band:
|
|
2.25E+00 6.29E+00 5.35E+00 4.43E+00 9.15E+00 6.90E+00 2.12E+00 1.44E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 1.78297E+01 kpt; spin; max resid(k); each band:
|
|
4.57E+00 3.11E+00 5.85E+00 3.56E+00 5.85E+00 1.78E+01 2.43E+00 1.61E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 1.91073E+01 kpt; spin; max resid(k); each band:
|
|
4.55E+00 3.08E+00 5.67E+00 3.30E+00 6.03E+00 1.91E+01 2.29E+00 1.42E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 1.25865E+01 kpt; spin; max resid(k); each band:
|
|
4.45E+00 2.76E+00 2.56E+00 8.83E+00 6.73E+00 1.26E+01 7.29E+00 7.03E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 1.25865E+01 kpt; spin; max resid(k); each band:
|
|
4.45E+00 2.76E+00 2.56E+00 8.83E+00 6.73E+00 1.26E+01 7.29E+00 7.03E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 1.91073E+01 kpt; spin; max resid(k); each band:
|
|
4.55E+00 3.08E+00 5.67E+00 3.30E+00 6.03E+00 1.91E+01 2.29E+00 1.42E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 1.35062E+01 kpt; spin; max resid(k); each band:
|
|
2.18E+00 6.12E+00 5.22E+00 4.40E+00 8.68E+00 5.67E+00 1.86E+00 1.35E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 1.21889E+01 kpt; spin; max resid(k); each band:
|
|
4.43E+00 2.76E+00 2.56E+00 8.86E+00 6.87E+00 1.22E+01 6.62E+00 6.68E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 1.35062E+01 kpt; spin; max resid(k); each band:
|
|
2.18E+00 6.12E+00 5.22E+00 4.40E+00 8.68E+00 5.67E+00 1.86E+00 1.35E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 1.21889E+01 kpt; spin; max resid(k); each band:
|
|
4.43E+00 2.76E+00 2.56E+00 8.86E+00 6.87E+00 1.22E+01 6.62E+00 6.68E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 1.91073E+01 kpt; spin; max resid(k); each band:
|
|
4.55E+00 3.08E+00 5.67E+00 3.30E+00 6.03E+00 1.91E+01 2.29E+00 1.42E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 1.91073E+01 kpt; spin; max resid(k); each band:
|
|
4.55E+00 3.08E+00 5.67E+00 3.30E+00 6.03E+00 1.91E+01 2.29E+00 1.42E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 1.25865E+01 kpt; spin; max resid(k); each band:
|
|
4.45E+00 2.76E+00 2.56E+00 8.83E+00 6.73E+00 1.26E+01 7.29E+00 7.03E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 1.25865E+01 kpt; spin; max resid(k); each band:
|
|
4.45E+00 2.76E+00 2.56E+00 8.83E+00 6.73E+00 1.26E+01 7.29E+00 7.03E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 1.45572E+01 kpt; spin; max resid(k); each band:
|
|
1.44E+00 5.88E+00 3.28E+00 1.46E+01 1.08E+01 9.84E+00 4.62E+00 4.37E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 1.09011E+01 kpt; spin; max resid(k); each band:
|
|
1.73E+00 6.01E+00 5.56E+00 8.80E+00 4.16E+00 1.09E+01 1.01E+01 1.58E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 2.15322E+01 kpt; spin; max resid(k); each band:
|
|
1.97E+00 4.73E-01 3.99E+00 1.18E+01 6.08E+00 2.15E+01 1.24E+01 8.42E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 1.09011E+01 kpt; spin; max resid(k); each band:
|
|
1.73E+00 6.01E+00 5.56E+00 8.80E+00 4.16E+00 1.09E+01 1.01E+01 1.58E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 1.07657E+01 kpt; spin; max resid(k); each band:
|
|
1.70E+00 6.02E+00 5.62E+00 8.98E+00 3.97E+00 1.03E+01 1.08E+01 1.79E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 1.97293E+01 kpt; spin; max resid(k); each band:
|
|
2.33E+00 5.04E+00 3.03E+00 1.48E+00 6.68E+00 1.97E+01 1.19E+01 2.60E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 1.97293E+01 kpt; spin; max resid(k); each band:
|
|
2.33E+00 5.04E+00 3.03E+00 1.48E+00 6.68E+00 1.97E+01 1.19E+01 2.60E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 1.07657E+01 kpt; spin; max resid(k); each band:
|
|
1.70E+00 6.02E+00 5.62E+00 8.98E+00 3.97E+00 1.03E+01 1.08E+01 1.79E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 2.17928E+01 kpt; spin; max resid(k); each band:
|
|
1.97E+00 5.10E-01 4.18E+00 1.15E+01 6.56E+00 2.18E+01 1.18E+01 8.49E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 2.01171E+01 kpt; spin; max resid(k); each band:
|
|
2.38E+00 5.04E+00 3.10E+00 1.51E+00 6.79E+00 2.01E+01 1.27E+01 3.02E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 2.17928E+01 kpt; spin; max resid(k); each band:
|
|
1.97E+00 5.10E-01 4.18E+00 1.15E+01 6.56E+00 2.18E+01 1.18E+01 8.49E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 2.01172E+01 kpt; spin; max resid(k); each band:
|
|
2.38E+00 5.04E+00 3.10E+00 1.51E+00 6.79E+00 2.01E+01 1.27E+01 3.02E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 1.07657E+01 kpt; spin; max resid(k); each band:
|
|
1.70E+00 6.02E+00 5.62E+00 8.98E+00 3.97E+00 1.03E+01 1.08E+01 1.79E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 1.07657E+01 kpt; spin; max resid(k); each band:
|
|
1.70E+00 6.02E+00 5.62E+00 8.98E+00 3.97E+00 1.03E+01 1.08E+01 1.79E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 1.97293E+01 kpt; spin; max resid(k); each band:
|
|
2.33E+00 5.04E+00 3.03E+00 1.48E+00 6.68E+00 1.97E+01 1.19E+01 2.60E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 1.97293E+01 kpt; spin; max resid(k); each band:
|
|
2.33E+00 5.04E+00 3.03E+00 1.48E+00 6.68E+00 1.97E+01 1.19E+01 2.60E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 2.12247E+01 kpt; spin; max resid(k); each band:
|
|
4.55E+00 2.86E+00 3.45E+00 2.12E+01 4.17E+00 4.28E+00 4.09E+00 4.18E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 1.78297E+01 kpt; spin; max resid(k); each band:
|
|
4.57E+00 3.11E+00 5.85E+00 3.56E+00 5.85E+00 1.78E+01 2.43E+00 1.61E+01
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.49402318E+01 eigvalue= 2.47862999E+00 local= 2.02845409E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -8.19240029E+01 Hartree= 1.30060983E+01 xc= -2.99688316E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 6.03136428E+00 enl0= 1.35145414E+00 enl1= -1.71431659E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -5.22278194E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 3.29837502E+01 fr.nonlo= 6.80566383E+00 Ewald= 3.47115095E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -5.10456897E+00 frxc 2 = 2.13159940E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1930013459E+02 Ha. Also 2DEtotal= 0.525183370911E+03 eV
|
|
(2DErelax= -5.2227819361E+01 Ha. 2DEnonrelax= 7.1527953952E+01 Ha)
|
|
( non-var. 2DEtotal : 2.1994369552E+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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 1 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 2 94
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 3 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 4 94
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 5 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 6 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 7 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 8 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 9 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 10 90
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 11 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 12 90
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 13 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 14 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 15 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 16 94
|
|
- newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 17 82
|
|
- newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 19 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 55 91, make ikpt,npw= 21 91
|
|
- newkpt: read input wf with ikpt,npw= 56 95, make ikpt,npw= 22 95
|
|
- newkpt: read input wf with ikpt,npw= 53 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 54 91, make ikpt,npw= 24 91
|
|
- newkpt: read input wf with ikpt,npw= 59 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 60 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 57 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 58 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 63 91, make ikpt,npw= 29 91
|
|
- newkpt: read input wf with ikpt,npw= 64 91, make ikpt,npw= 30 91
|
|
- newkpt: read input wf with ikpt,npw= 61 95, make ikpt,npw= 31 95
|
|
- newkpt: read input wf with ikpt,npw= 62 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 33 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 34 88
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 35 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 37 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 38 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 39 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 40 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 41 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 42 89
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 43 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 44 89
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 45 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 46 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 47 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 48 88
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 49 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 1.570E+01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 2.1977E+00; max= 1.5704E+01
|
|
0.0000 0.0000 0.0000 1 8.02596E+00 kpt; spin; max resid(k); each band:
|
|
2.00E+00 1.45E-01 4.02E+00 6.17E+00 7.20E+00 2.02E+00 6.31E+00 8.03E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 4.94172E+00 kpt; spin; max resid(k); each band:
|
|
1.72E+00 5.35E-01 3.28E+00 2.16E+00 4.94E+00 3.99E+00 3.12E+00 3.05E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 3.62677E+00 kpt; spin; max resid(k); each band:
|
|
1.30E+00 1.18E+00 2.67E+00 1.07E+00 2.90E+00 2.15E+00 8.01E-01 3.63E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 4.94145E+00 kpt; spin; max resid(k); each band:
|
|
1.72E+00 5.35E-01 3.28E+00 2.16E+00 4.94E+00 3.99E+00 3.12E+00 3.05E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 9.35417E+00 kpt; spin; max resid(k); each band:
|
|
1.99E+00 2.11E-01 3.39E+00 4.36E+00 4.35E+00 6.81E-01 3.86E+00 9.35E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 5.55123E+00 kpt; spin; max resid(k); each band:
|
|
1.69E+00 1.36E+00 2.18E+00 7.06E-01 4.39E+00 1.81E+00 2.97E+00 5.55E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 3.80365E+00 kpt; spin; max resid(k); each band:
|
|
1.13E+00 1.58E+00 1.77E+00 1.81E+00 2.13E+00 2.69E+00 1.09E+00 3.80E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 4.54749E+00 kpt; spin; max resid(k); each band:
|
|
1.74E+00 5.33E-01 3.16E+00 2.18E+00 4.55E+00 4.07E+00 2.93E+00 3.24E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 9.76319E+00 kpt; spin; max resid(k); each band:
|
|
2.82E+00 7.66E-01 3.90E-01 2.84E-01 7.12E+00 3.61E+00 2.14E+00 9.76E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 5.72006E+00 kpt; spin; max resid(k); each band:
|
|
1.73E+00 1.31E+00 2.23E+00 7.21E-01 4.43E+00 1.85E+00 3.13E+00 5.72E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 3.16740E+00 kpt; spin; max resid(k); each band:
|
|
1.34E+00 1.12E+00 2.39E+00 1.04E+00 2.40E+00 1.92E+00 8.25E-01 3.17E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 5.71927E+00 kpt; spin; max resid(k); each band:
|
|
1.73E+00 1.31E+00 2.23E+00 7.21E-01 4.43E+00 1.85E+00 3.13E+00 5.72E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 9.35417E+00 kpt; spin; max resid(k); each band:
|
|
1.99E+00 2.11E-01 3.39E+00 4.36E+00 4.35E+00 6.81E-01 3.86E+00 9.35E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 4.54735E+00 kpt; spin; max resid(k); each band:
|
|
1.74E+00 5.33E-01 3.16E+00 2.18E+00 4.55E+00 4.07E+00 2.93E+00 3.24E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 3.80365E+00 kpt; spin; max resid(k); each band:
|
|
1.13E+00 1.58E+00 1.77E+00 1.81E+00 2.13E+00 2.69E+00 1.09E+00 3.80E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 5.55057E+00 kpt; spin; max resid(k); each band:
|
|
1.69E+00 1.35E+00 2.18E+00 7.06E-01 4.39E+00 1.81E+00 2.97E+00 5.55E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 8.61648E+00 kpt; spin; max resid(k); each band:
|
|
2.00E+00 1.91E+00 2.27E+00 2.57E+00 6.04E+00 7.74E+00 6.49E+00 8.62E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 4.33119E+00 kpt; spin; max resid(k); each band:
|
|
1.72E+00 1.66E+00 2.34E+00 2.40E+00 3.85E+00 4.33E+00 3.16E+00 3.88E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 3.05420E+00 kpt; spin; max resid(k); each band:
|
|
1.23E+00 1.27E+00 1.88E+00 1.56E+00 2.72E+00 3.05E+00 9.67E-01 2.19E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 4.33120E+00 kpt; spin; max resid(k); each band:
|
|
1.72E+00 1.66E+00 2.34E+00 2.40E+00 3.85E+00 4.33E+00 3.16E+00 3.88E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 7.35933E+00 kpt; spin; max resid(k); each band:
|
|
1.98E+00 1.81E+00 1.20E+00 5.50E+00 2.63E+00 3.89E+00 4.21E+00 7.36E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 5.47814E+00 kpt; spin; max resid(k); each band:
|
|
1.68E+00 1.43E+00 2.19E+00 1.67E+00 2.10E+00 1.85E+00 4.89E+00 5.48E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 3.37250E+00 kpt; spin; max resid(k); each band:
|
|
1.16E+00 1.36E+00 1.72E+00 2.19E+00 1.30E+00 2.59E+00 2.52E+00 3.37E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 3.94496E+00 kpt; spin; max resid(k); each band:
|
|
1.73E+00 1.66E+00 2.31E+00 2.41E+00 3.88E+00 3.94E+00 2.98E+00 3.46E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 5.93174E+00 kpt; spin; max resid(k); each band:
|
|
7.12E-01 2.69E+00 1.30E+00 3.36E+00 3.86E+00 3.22E+00 2.45E+00 5.93E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 5.67875E+00 kpt; spin; max resid(k); each band:
|
|
1.72E+00 1.45E+00 2.23E+00 1.60E+00 2.14E+00 1.75E+00 4.99E+00 5.68E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 2.54051E+00 kpt; spin; max resid(k); each band:
|
|
1.12E+00 1.31E+00 1.75E+00 1.55E+00 2.18E+00 2.54E+00 9.12E-01 2.04E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 5.67803E+00 kpt; spin; max resid(k); each band:
|
|
1.72E+00 1.45E+00 2.23E+00 1.60E+00 2.14E+00 1.75E+00 4.99E+00 5.68E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 7.35937E+00 kpt; spin; max resid(k); each band:
|
|
1.98E+00 1.81E+00 1.20E+00 5.50E+00 2.63E+00 3.89E+00 4.21E+00 7.36E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 3.94482E+00 kpt; spin; max resid(k); each band:
|
|
1.73E+00 1.66E+00 2.31E+00 2.41E+00 3.88E+00 3.94E+00 2.98E+00 3.46E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 3.37250E+00 kpt; spin; max resid(k); each band:
|
|
1.16E+00 1.36E+00 1.72E+00 2.19E+00 1.30E+00 2.59E+00 2.52E+00 3.37E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 5.47754E+00 kpt; spin; max resid(k); each band:
|
|
1.68E+00 1.43E+00 2.19E+00 1.67E+00 2.10E+00 1.85E+00 4.89E+00 5.48E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 1.57044E+01 kpt; spin; max resid(k); each band:
|
|
3.95E+00 4.59E-02 4.77E+00 1.88E-01 1.30E+01 1.57E+01 4.29E-01 3.93E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 5.04409E+00 kpt; spin; max resid(k); each band:
|
|
3.26E+00 1.55E-01 4.14E+00 1.66E+00 4.04E+00 6.33E-01 5.04E+00 1.28E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 5.28730E+00 kpt; spin; max resid(k); each band:
|
|
1.91E+00 2.58E-01 2.52E+00 1.15E+00 5.29E+00 1.93E+00 1.19E+00 1.67E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 5.04326E+00 kpt; spin; max resid(k); each band:
|
|
3.26E+00 1.55E-01 4.14E+00 1.66E+00 4.04E+00 6.33E-01 5.04E+00 1.28E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 1.08970E+01 kpt; spin; max resid(k); each band:
|
|
3.82E+00 6.65E-02 2.71E+00 2.81E-01 1.09E+01 2.40E-01 6.37E+00 4.20E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 8.39099E+00 kpt; spin; max resid(k); each band:
|
|
2.99E+00 2.25E-01 4.00E+00 4.04E-01 1.36E+00 1.63E+00 8.39E+00 1.98E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 3.06614E+00 kpt; spin; max resid(k); each band:
|
|
1.97E+00 5.34E-01 2.98E+00 8.62E-01 2.53E+00 1.20E+00 2.34E+00 3.07E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 5.07445E+00 kpt; spin; max resid(k); each band:
|
|
3.28E+00 1.56E-01 4.38E+00 1.69E+00 3.69E+00 6.04E-01 5.07E+00 1.39E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 7.64824E+00 kpt; spin; max resid(k); each band:
|
|
3.54E-01 8.71E-02 7.62E+00 1.74E-01 7.65E+00 3.45E-01 2.98E+00 4.67E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 9.28716E+00 kpt; spin; max resid(k); each band:
|
|
3.08E+00 2.09E-01 4.17E+00 4.17E-01 1.34E+00 1.69E+00 9.29E+00 1.97E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 4.24005E+00 kpt; spin; max resid(k); each band:
|
|
1.83E+00 2.37E-01 2.54E+00 1.12E+00 4.24E+00 1.96E+00 1.19E+00 1.69E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 9.28541E+00 kpt; spin; max resid(k); each band:
|
|
3.08E+00 2.09E-01 4.16E+00 4.17E-01 1.34E+00 1.69E+00 9.29E+00 1.97E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 1.08956E+01 kpt; spin; max resid(k); each band:
|
|
3.82E+00 6.65E-02 2.71E+00 2.81E-01 1.09E+01 2.40E-01 6.37E+00 4.20E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 5.07584E+00 kpt; spin; max resid(k); each band:
|
|
3.28E+00 1.56E-01 4.38E+00 1.69E+00 3.69E+00 6.04E-01 5.08E+00 1.39E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 3.06615E+00 kpt; spin; max resid(k); each band:
|
|
1.97E+00 5.34E-01 2.98E+00 8.62E-01 2.53E+00 1.20E+00 2.34E+00 3.07E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 8.38968E+00 kpt; spin; max resid(k); each band:
|
|
2.99E+00 2.25E-01 4.00E+00 4.04E-01 1.36E+00 1.63E+00 8.39E+00 1.98E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 8.61648E+00 kpt; spin; max resid(k); each band:
|
|
2.00E+00 1.91E+00 2.27E+00 2.57E+00 6.04E+00 7.74E+00 6.49E+00 8.62E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 4.33119E+00 kpt; spin; max resid(k); each band:
|
|
1.72E+00 1.66E+00 2.34E+00 2.40E+00 3.85E+00 4.33E+00 3.16E+00 3.88E+00
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 9.91279558E+00 eigvalue= 1.03432998E+00 local= 9.00276256E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -5.24359501E+01 Hartree= 1.50310161E+01 xc= -2.81389361E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.81379980E+00 enl0= 5.01633616E-01 enl1= -7.08163382E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.11376262E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 2.63000905E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -2.08392618E+00 frxc 2 = 9.07253989E-01
|
|
Resulting in :
|
|
2DEtotal= 0.9041957548E+01 Ha. Also 2DEtotal= 0.246044177696E+03 eV
|
|
(2DErelax= -3.1137626247E+01 Ha. 2DEnonrelax= 4.0179583796E+01 Ha)
|
|
( non-var. 2DEtotal : 1.0420791817E+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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 1 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 2 94
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 3 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 4 94
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 5 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 6 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 7 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 8 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 9 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 10 90
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 11 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 12 90
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 13 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 14 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 15 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 16 94
|
|
- newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 17 82
|
|
- newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 19 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 55 91, make ikpt,npw= 21 91
|
|
- newkpt: read input wf with ikpt,npw= 56 95, make ikpt,npw= 22 95
|
|
- newkpt: read input wf with ikpt,npw= 53 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 54 91, make ikpt,npw= 24 91
|
|
- newkpt: read input wf with ikpt,npw= 59 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 60 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 57 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 58 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 63 91, make ikpt,npw= 29 91
|
|
- newkpt: read input wf with ikpt,npw= 64 91, make ikpt,npw= 30 91
|
|
- newkpt: read input wf with ikpt,npw= 61 95, make ikpt,npw= 31 95
|
|
- newkpt: read input wf with ikpt,npw= 62 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 33 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 34 88
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 35 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 37 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 38 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 39 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 40 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 41 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 42 89
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 43 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 44 89
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 45 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 46 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 47 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 48 88
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 49 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 1.777E+01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 2.1444E+00; max= 1.7766E+01
|
|
0.0000 0.0000 0.0000 1 8.11720E+00 kpt; spin; max resid(k); each band:
|
|
1.76E+00 9.40E-02 3.80E+00 6.90E+00 7.61E+00 2.54E+00 7.58E+00 8.12E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 8.97483E+00 kpt; spin; max resid(k); each band:
|
|
1.74E+00 1.61E-01 3.43E+00 4.46E+00 6.04E+00 6.59E-01 4.15E+00 8.97E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 1.07219E+01 kpt; spin; max resid(k); each band:
|
|
2.58E+00 6.69E-01 5.00E-01 2.42E-01 8.90E+00 3.92E+00 2.19E+00 1.07E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 8.97483E+00 kpt; spin; max resid(k); each band:
|
|
1.74E+00 1.61E-01 3.43E+00 4.46E+00 6.04E+00 6.59E-01 4.15E+00 8.97E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 4.35468E+00 kpt; spin; max resid(k); each band:
|
|
1.56E+00 5.09E-01 2.81E+00 2.12E+00 4.35E+00 3.92E+00 2.62E+00 3.14E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 5.08893E+00 kpt; spin; max resid(k); each band:
|
|
1.52E+00 1.23E+00 2.02E+00 6.92E-01 3.88E+00 1.71E+00 2.85E+00 5.09E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 5.08881E+00 kpt; spin; max resid(k); each band:
|
|
1.52E+00 1.23E+00 2.02E+00 6.92E-01 3.88E+00 1.71E+00 2.85E+00 5.09E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 4.35468E+00 kpt; spin; max resid(k); each band:
|
|
1.56E+00 5.09E-01 2.81E+00 2.12E+00 4.35E+00 3.92E+00 2.62E+00 3.14E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 3.19488E+00 kpt; spin; max resid(k); each band:
|
|
1.27E+00 1.02E+00 2.37E+00 9.87E-01 2.29E+00 1.73E+00 5.97E-01 3.19E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 3.62628E+00 kpt; spin; max resid(k); each band:
|
|
1.09E+00 1.39E+00 1.69E+00 1.82E+00 2.15E+00 2.74E+00 1.20E+00 3.63E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 3.19488E+00 kpt; spin; max resid(k); each band:
|
|
1.27E+00 1.02E+00 2.37E+00 9.87E-01 2.29E+00 1.73E+00 5.97E-01 3.19E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 3.62607E+00 kpt; spin; max resid(k); each band:
|
|
1.09E+00 1.38E+00 1.69E+00 1.82E+00 2.15E+00 2.74E+00 1.20E+00 3.63E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 4.35468E+00 kpt; spin; max resid(k); each band:
|
|
1.56E+00 5.09E-01 2.81E+00 2.12E+00 4.35E+00 3.92E+00 2.62E+00 3.14E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 4.35470E+00 kpt; spin; max resid(k); each band:
|
|
1.56E+00 5.09E-01 2.81E+00 2.12E+00 4.35E+00 3.92E+00 2.62E+00 3.14E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 5.08881E+00 kpt; spin; max resid(k); each band:
|
|
1.52E+00 1.23E+00 2.02E+00 6.92E-01 3.88E+00 1.71E+00 2.85E+00 5.09E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 5.08881E+00 kpt; spin; max resid(k); each band:
|
|
1.52E+00 1.23E+00 2.02E+00 6.92E-01 3.88E+00 1.71E+00 2.85E+00 5.09E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 8.39877E+00 kpt; spin; max resid(k); each band:
|
|
1.76E+00 1.72E+00 2.22E+00 2.97E+00 7.25E+00 7.58E+00 8.01E+00 8.40E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 8.38631E+00 kpt; spin; max resid(k); each band:
|
|
1.74E+00 1.66E+00 1.29E+00 5.75E+00 2.98E+00 5.23E+00 4.45E+00 8.39E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 6.28413E+00 kpt; spin; max resid(k); each band:
|
|
6.32E-01 2.48E+00 1.29E+00 3.50E+00 5.54E+00 3.92E+00 2.68E+00 6.28E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 8.38621E+00 kpt; spin; max resid(k); each band:
|
|
1.74E+00 1.66E+00 1.29E+00 5.75E+00 2.98E+00 5.23E+00 4.45E+00 8.39E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 3.91933E+00 kpt; spin; max resid(k); each band:
|
|
1.55E+00 1.49E+00 2.11E+00 2.39E+00 3.72E+00 3.92E+00 2.68E+00 3.18E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 5.20412E+00 kpt; spin; max resid(k); each band:
|
|
1.49E+00 1.28E+00 2.01E+00 1.51E+00 1.96E+00 1.82E+00 4.49E+00 5.20E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 5.20400E+00 kpt; spin; max resid(k); each band:
|
|
1.49E+00 1.28E+00 2.01E+00 1.51E+00 1.96E+00 1.82E+00 4.49E+00 5.20E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 3.91915E+00 kpt; spin; max resid(k); each band:
|
|
1.55E+00 1.49E+00 2.11E+00 2.39E+00 3.72E+00 3.92E+00 2.68E+00 3.18E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 2.41213E+00 kpt; spin; max resid(k); each band:
|
|
1.03E+00 1.26E+00 1.67E+00 1.49E+00 2.10E+00 2.41E+00 7.25E-01 1.94E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 3.15974E+00 kpt; spin; max resid(k); each band:
|
|
1.12E+00 1.24E+00 1.67E+00 2.02E+00 1.16E+00 2.28E+00 2.41E+00 3.16E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 2.41213E+00 kpt; spin; max resid(k); each band:
|
|
1.03E+00 1.26E+00 1.67E+00 1.49E+00 2.10E+00 2.41E+00 7.25E-01 1.94E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 3.15957E+00 kpt; spin; max resid(k); each band:
|
|
1.12E+00 1.24E+00 1.67E+00 2.02E+00 1.16E+00 2.28E+00 2.41E+00 3.16E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 3.91915E+00 kpt; spin; max resid(k); each band:
|
|
1.55E+00 1.49E+00 2.11E+00 2.39E+00 3.72E+00 3.92E+00 2.68E+00 3.18E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 3.91910E+00 kpt; spin; max resid(k); each band:
|
|
1.55E+00 1.49E+00 2.11E+00 2.39E+00 3.72E+00 3.92E+00 2.68E+00 3.18E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 5.20400E+00 kpt; spin; max resid(k); each band:
|
|
1.49E+00 1.28E+00 2.01E+00 1.51E+00 1.96E+00 1.82E+00 4.49E+00 5.20E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 5.20400E+00 kpt; spin; max resid(k); each band:
|
|
1.49E+00 1.28E+00 2.01E+00 1.51E+00 1.96E+00 1.82E+00 4.49E+00 5.20E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 1.77657E+01 kpt; spin; max resid(k); each band:
|
|
3.54E+00 3.36E-02 5.28E+00 9.90E-02 1.54E+01 1.78E+01 3.44E+00 1.46E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 1.20727E+01 kpt; spin; max resid(k); each band:
|
|
3.37E+00 5.23E-02 2.62E+00 2.79E-01 1.21E+01 1.41E-01 6.48E+00 3.96E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 1.19341E+01 kpt; spin; max resid(k); each band:
|
|
2.94E-01 7.60E-02 7.28E+00 2.50E-01 1.19E+01 4.13E-01 3.21E+00 4.85E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 1.20726E+01 kpt; spin; max resid(k); each band:
|
|
3.37E+00 5.23E-02 2.62E+00 2.79E-01 1.21E+01 1.41E-01 6.48E+00 3.96E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 4.49508E+00 kpt; spin; max resid(k); each band:
|
|
2.92E+00 1.50E-01 4.20E+00 1.66E+00 3.58E+00 5.72E-01 4.50E+00 1.41E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 7.62020E+00 kpt; spin; max resid(k); each band:
|
|
2.63E+00 1.95E-01 3.55E+00 4.12E-01 1.30E+00 1.63E+00 7.62E+00 1.80E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 7.61987E+00 kpt; spin; max resid(k); each band:
|
|
2.63E+00 1.95E-01 3.55E+00 4.12E-01 1.30E+00 1.63E+00 7.62E+00 1.80E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 4.49522E+00 kpt; spin; max resid(k); each band:
|
|
2.92E+00 1.50E-01 4.20E+00 1.66E+00 3.58E+00 5.72E-01 4.50E+00 1.41E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 4.20398E+00 kpt; spin; max resid(k); each band:
|
|
1.56E+00 2.32E-01 2.50E+00 1.11E+00 4.20E+00 1.87E+00 8.25E-01 1.39E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 3.19023E+00 kpt; spin; max resid(k); each band:
|
|
1.88E+00 5.24E-01 3.03E+00 8.46E-01 2.18E+00 1.22E+00 2.51E+00 3.19E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 4.20398E+00 kpt; spin; max resid(k); each band:
|
|
1.56E+00 2.32E-01 2.50E+00 1.11E+00 4.20E+00 1.87E+00 8.25E-01 1.39E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 3.19021E+00 kpt; spin; max resid(k); each band:
|
|
1.88E+00 5.24E-01 3.03E+00 8.46E-01 2.18E+00 1.22E+00 2.51E+00 3.19E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 4.49522E+00 kpt; spin; max resid(k); each band:
|
|
2.92E+00 1.50E-01 4.20E+00 1.66E+00 3.58E+00 5.72E-01 4.50E+00 1.41E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 4.49531E+00 kpt; spin; max resid(k); each band:
|
|
2.92E+00 1.50E-01 4.20E+00 1.66E+00 3.58E+00 5.72E-01 4.50E+00 1.41E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 7.61987E+00 kpt; spin; max resid(k); each band:
|
|
2.63E+00 1.95E-01 3.55E+00 4.12E-01 1.30E+00 1.63E+00 7.62E+00 1.80E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 7.61987E+00 kpt; spin; max resid(k); each band:
|
|
2.63E+00 1.95E-01 3.55E+00 4.12E-01 1.30E+00 1.63E+00 7.62E+00 1.80E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 8.39878E+00 kpt; spin; max resid(k); each band:
|
|
1.76E+00 1.72E+00 2.22E+00 2.97E+00 7.25E+00 7.58E+00 8.01E+00 8.40E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 8.38631E+00 kpt; spin; max resid(k); each band:
|
|
1.74E+00 1.66E+00 1.29E+00 5.75E+00 2.98E+00 5.23E+00 4.45E+00 8.39E+00
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 8.50554378E+00 eigvalue= 8.98673317E-01 local= 8.77563967E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.50002274E+01 Hartree= 2.44916445E+00 xc= -1.40416235E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.09245008E+00 enl0= 4.54482802E-01 enl1= -6.58472061E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.67112320E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 5.41135294E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -2.01062823E+00 frxc 2 = 9.07253989E-01
|
|
Resulting in :
|
|
2DEtotal= 0.2652912165E+01 Ha. Also 2DEtotal= 0.721894112687E+02 eV
|
|
(2DErelax= -1.6711231996E+01 Ha. 2DEnonrelax= 1.9364144161E+01 Ha)
|
|
( non-var. 2DEtotal : 3.5716701402E+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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 1 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 2 94
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 3 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 4 94
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 5 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 6 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 7 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 8 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 9 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 10 90
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 11 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 12 90
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 13 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 14 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 15 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 16 94
|
|
- newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 17 82
|
|
- newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 19 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 55 91, make ikpt,npw= 21 91
|
|
- newkpt: read input wf with ikpt,npw= 56 95, make ikpt,npw= 22 95
|
|
- newkpt: read input wf with ikpt,npw= 53 95, make ikpt,npw= 23 95
|
|
- newkpt: read input wf with ikpt,npw= 54 91, make ikpt,npw= 24 91
|
|
- newkpt: read input wf with ikpt,npw= 59 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 60 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 57 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 58 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 63 91, make ikpt,npw= 29 91
|
|
- newkpt: read input wf with ikpt,npw= 64 91, make ikpt,npw= 30 91
|
|
- newkpt: read input wf with ikpt,npw= 61 95, make ikpt,npw= 31 95
|
|
- newkpt: read input wf with ikpt,npw= 62 95, make ikpt,npw= 32 95
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 33 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 34 88
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 35 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 37 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 38 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 39 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 40 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 41 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 42 89
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 43 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 44 89
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 45 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 46 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 47 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 48 88
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 49 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough non-SCF iterations to converge;
|
|
maximum residual= 2.822E+01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 5.2963E+00; max= 2.8219E+01
|
|
0.0000 0.0000 0.0000 1 2.82194E+01 kpt; spin; max resid(k); each band:
|
|
4.91E+00 3.65E+00 1.18E+00 2.01E+00 2.07E+00 2.82E+01 2.11E+00 2.23E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 2.37961E+01 kpt; spin; max resid(k); each band:
|
|
4.81E+00 4.41E+00 1.00E+00 4.37E+00 6.17E+00 1.26E+01 1.10E+00 2.38E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 2.81038E+01 kpt; spin; max resid(k); each band:
|
|
6.95E+00 2.19E+00 9.59E+00 6.10E+00 2.97E+00 1.55E+00 5.02E-01 2.81E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 2.37961E+01 kpt; spin; max resid(k); each band:
|
|
4.81E+00 4.41E+00 1.00E+00 4.37E+00 6.17E+00 1.26E+01 1.10E+00 2.38E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 2.33298E+01 kpt; spin; max resid(k); each band:
|
|
4.81E+00 4.38E+00 1.02E+00 4.18E+00 6.13E+00 1.31E+01 1.14E+00 2.33E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 1.08358E+01 kpt; spin; max resid(k); each band:
|
|
4.60E+00 4.36E+00 2.83E+00 6.65E+00 3.44E+00 1.06E+01 1.08E+01 3.93E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 1.08358E+01 kpt; spin; max resid(k); each band:
|
|
4.60E+00 4.36E+00 2.83E+00 6.65E+00 3.44E+00 1.06E+01 1.08E+01 3.93E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 2.33298E+01 kpt; spin; max resid(k); each band:
|
|
4.81E+00 4.38E+00 1.02E+00 4.18E+00 6.13E+00 1.31E+01 1.14E+00 2.33E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 2.37177E+01 kpt; spin; max resid(k); each band:
|
|
6.78E+00 2.14E+00 8.64E+00 5.93E+00 2.41E+00 1.45E+00 6.05E-01 2.37E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 1.10708E+01 kpt; spin; max resid(k); each band:
|
|
4.59E+00 4.32E+00 2.84E+00 6.75E+00 3.42E+00 1.04E+01 1.11E+01 4.01E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 2.37177E+01 kpt; spin; max resid(k); each band:
|
|
6.78E+00 2.14E+00 8.64E+00 5.93E+00 2.41E+00 1.45E+00 6.05E-01 2.37E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 1.10708E+01 kpt; spin; max resid(k); each band:
|
|
4.59E+00 4.32E+00 2.84E+00 6.75E+00 3.42E+00 1.04E+01 1.11E+01 4.01E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 2.33298E+01 kpt; spin; max resid(k); each band:
|
|
4.81E+00 4.38E+00 1.02E+00 4.18E+00 6.13E+00 1.31E+01 1.14E+00 2.33E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 2.33298E+01 kpt; spin; max resid(k); each band:
|
|
4.81E+00 4.38E+00 1.02E+00 4.18E+00 6.13E+00 1.31E+01 1.14E+00 2.33E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 1.08358E+01 kpt; spin; max resid(k); each band:
|
|
4.60E+00 4.36E+00 2.83E+00 6.65E+00 3.44E+00 1.06E+01 1.08E+01 3.93E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 1.08358E+01 kpt; spin; max resid(k); each band:
|
|
4.60E+00 4.36E+00 2.83E+00 6.65E+00 3.44E+00 1.06E+01 1.08E+01 3.93E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 2.12247E+01 kpt; spin; max resid(k); each band:
|
|
4.55E+00 2.86E+00 3.45E+00 2.12E+01 4.17E+00 4.28E+00 4.09E+00 4.18E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 1.78297E+01 kpt; spin; max resid(k); each band:
|
|
4.57E+00 3.11E+00 5.85E+00 3.56E+00 5.85E+00 1.78E+01 2.43E+00 1.61E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 1.43903E+01 kpt; spin; max resid(k); each band:
|
|
2.25E+00 6.29E+00 5.35E+00 4.43E+00 9.15E+00 6.90E+00 2.12E+00 1.44E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 1.78297E+01 kpt; spin; max resid(k); each band:
|
|
4.57E+00 3.11E+00 5.85E+00 3.56E+00 5.85E+00 1.78E+01 2.43E+00 1.61E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 1.91073E+01 kpt; spin; max resid(k); each band:
|
|
4.55E+00 3.08E+00 5.67E+00 3.30E+00 6.03E+00 1.91E+01 2.29E+00 1.42E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 1.25865E+01 kpt; spin; max resid(k); each band:
|
|
4.45E+00 2.76E+00 2.56E+00 8.83E+00 6.73E+00 1.26E+01 7.29E+00 7.03E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 1.25865E+01 kpt; spin; max resid(k); each band:
|
|
4.45E+00 2.76E+00 2.56E+00 8.83E+00 6.73E+00 1.26E+01 7.29E+00 7.03E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 1.91073E+01 kpt; spin; max resid(k); each band:
|
|
4.55E+00 3.08E+00 5.67E+00 3.30E+00 6.03E+00 1.91E+01 2.29E+00 1.42E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 1.35062E+01 kpt; spin; max resid(k); each band:
|
|
2.18E+00 6.12E+00 5.22E+00 4.40E+00 8.68E+00 5.67E+00 1.86E+00 1.35E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 1.21889E+01 kpt; spin; max resid(k); each band:
|
|
4.43E+00 2.76E+00 2.56E+00 8.86E+00 6.87E+00 1.22E+01 6.62E+00 6.68E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 1.35062E+01 kpt; spin; max resid(k); each band:
|
|
2.18E+00 6.12E+00 5.22E+00 4.40E+00 8.68E+00 5.67E+00 1.86E+00 1.35E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 1.21889E+01 kpt; spin; max resid(k); each band:
|
|
4.43E+00 2.76E+00 2.56E+00 8.86E+00 6.87E+00 1.22E+01 6.62E+00 6.68E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 1.91073E+01 kpt; spin; max resid(k); each band:
|
|
4.55E+00 3.08E+00 5.67E+00 3.30E+00 6.03E+00 1.91E+01 2.29E+00 1.42E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 1.91073E+01 kpt; spin; max resid(k); each band:
|
|
4.55E+00 3.08E+00 5.67E+00 3.30E+00 6.03E+00 1.91E+01 2.29E+00 1.42E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 1.25865E+01 kpt; spin; max resid(k); each band:
|
|
4.45E+00 2.76E+00 2.56E+00 8.83E+00 6.73E+00 1.26E+01 7.29E+00 7.03E+00
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 1.25865E+01 kpt; spin; max resid(k); each band:
|
|
4.45E+00 2.76E+00 2.56E+00 8.83E+00 6.73E+00 1.26E+01 7.29E+00 7.03E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 1.45572E+01 kpt; spin; max resid(k); each band:
|
|
5.88E+00 1.44E+00 1.46E+01 3.28E+00 4.62E+00 4.37E+00 1.08E+01 9.84E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 1.09011E+01 kpt; spin; max resid(k); each band:
|
|
6.01E+00 1.73E+00 8.80E+00 5.56E+00 1.09E+01 4.16E+00 1.58E+00 1.01E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 2.15322E+01 kpt; spin; max resid(k); each band:
|
|
4.73E-01 1.97E+00 1.18E+01 3.99E+00 2.15E+01 6.08E+00 8.42E-01 1.24E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 1.09011E+01 kpt; spin; max resid(k); each band:
|
|
6.01E+00 1.73E+00 8.80E+00 5.56E+00 1.09E+01 4.16E+00 1.58E+00 1.01E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 1.07657E+01 kpt; spin; max resid(k); each band:
|
|
6.02E+00 1.70E+00 8.98E+00 5.62E+00 1.03E+01 3.97E+00 1.79E+00 1.08E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 1.97293E+01 kpt; spin; max resid(k); each band:
|
|
5.04E+00 2.33E+00 1.48E+00 3.03E+00 1.97E+01 6.68E+00 2.60E+00 1.19E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 1.97293E+01 kpt; spin; max resid(k); each band:
|
|
5.04E+00 2.33E+00 1.48E+00 3.03E+00 1.97E+01 6.68E+00 2.60E+00 1.19E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 1.07657E+01 kpt; spin; max resid(k); each band:
|
|
6.02E+00 1.70E+00 8.98E+00 5.62E+00 1.03E+01 3.97E+00 1.79E+00 1.08E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 2.17928E+01 kpt; spin; max resid(k); each band:
|
|
5.10E-01 1.97E+00 1.15E+01 4.18E+00 2.18E+01 6.56E+00 8.49E-01 1.18E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 2.01171E+01 kpt; spin; max resid(k); each band:
|
|
5.04E+00 2.38E+00 1.51E+00 3.10E+00 2.01E+01 6.79E+00 3.02E+00 1.27E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 2.17928E+01 kpt; spin; max resid(k); each band:
|
|
5.10E-01 1.97E+00 1.15E+01 4.18E+00 2.18E+01 6.56E+00 8.49E-01 1.18E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 2.01172E+01 kpt; spin; max resid(k); each band:
|
|
5.04E+00 2.38E+00 1.51E+00 3.10E+00 2.01E+01 6.79E+00 3.02E+00 1.27E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 1.07657E+01 kpt; spin; max resid(k); each band:
|
|
6.02E+00 1.70E+00 8.98E+00 5.62E+00 1.03E+01 3.97E+00 1.79E+00 1.08E+01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 1.07657E+01 kpt; spin; max resid(k); each band:
|
|
6.02E+00 1.70E+00 8.98E+00 5.62E+00 1.03E+01 3.97E+00 1.79E+00 1.08E+01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 1.97293E+01 kpt; spin; max resid(k); each band:
|
|
5.04E+00 2.33E+00 1.48E+00 3.03E+00 1.97E+01 6.68E+00 2.60E+00 1.19E+01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 1.97293E+01 kpt; spin; max resid(k); each band:
|
|
5.04E+00 2.33E+00 1.48E+00 3.03E+00 1.97E+01 6.68E+00 2.60E+00 1.19E+01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 2.12247E+01 kpt; spin; max resid(k); each band:
|
|
4.55E+00 2.86E+00 3.45E+00 2.12E+01 4.17E+00 4.28E+00 4.09E+00 4.18E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 1.78297E+01 kpt; spin; max resid(k); each band:
|
|
4.57E+00 3.11E+00 5.85E+00 3.56E+00 5.85E+00 1.78E+01 2.43E+00 1.61E+01
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.49691486E+01 eigvalue= 2.47654653E+00 local= 2.03395695E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -8.19240030E+01 Hartree= 1.30060984E+01 xc= -2.99688320E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 6.03136422E+00 enl0= 1.35853698E+00 enl1= -1.71599645E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -5.22051989E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 3.29837502E+01 fr.nonlo= 6.80566383E+00 Ewald= 3.47115095E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -5.10456897E+00 frxc 2 = 2.13160140E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1932275700E+02 Ha. Also 2DEtotal= 0.525798958063E+03 eV
|
|
(2DErelax= -5.2205198947E+01 Ha. 2DEnonrelax= 7.1527955951E+01 Ha)
|
|
( non-var. 2DEtotal : 2.1985972229E+01 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- 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 10.4233402785 0.0000000000
|
|
1 1 2 1 -1.7848265555 0.0000409202
|
|
1 1 3 1 0.0000027391 0.0000008373
|
|
1 1 1 2 -0.0000010142 0.0000030282
|
|
1 1 2 2 -0.0000000328 -0.0000021089
|
|
1 1 3 2 -8.2412301373 -0.0000051381
|
|
|
|
2 1 1 1 -1.7723662454 0.0000007476
|
|
2 1 2 1 3.5696173129 0.0000000000
|
|
2 1 3 1 -0.0000000967 0.0000000009
|
|
2 1 1 2 0.0000003788 -0.0000021191
|
|
2 1 2 2 0.0000000074 0.0000042430
|
|
2 1 3 2 0.0003823805 0.0000070850
|
|
|
|
3 1 1 1 -0.0000002009 0.0000174176
|
|
3 1 2 1 -0.0000000399 -0.0000000089
|
|
3 1 3 1 21.9951065964 0.0000000000
|
|
3 1 1 2 -8.1919391855 -0.0000069827
|
|
3 1 2 2 -0.0001688103 0.0000067744
|
|
3 1 3 2 -0.0000010546 0.0000080159
|
|
|
|
1 2 1 1 -0.0000000313 -0.0000027290
|
|
1 2 2 1 0.0000000338 0.0000021167
|
|
1 2 3 1 -8.2315808557 0.0000051351
|
|
1 2 1 2 10.4211482658 0.0000000000
|
|
1 2 2 2 -1.7859318256 -0.0000404005
|
|
1 2 3 2 0.0000022490 -0.0000000808
|
|
|
|
2 2 1 1 -0.0000002975 0.0000021220
|
|
2 2 2 1 0.0000000022 -0.0000042422
|
|
2 2 3 1 0.0003807556 -0.0000070880
|
|
2 2 1 2 -1.7735564251 -0.0000007420
|
|
2 2 2 2 3.5718474629 0.0000000000
|
|
2 2 3 2 0.0000000940 0.0000000019
|
|
|
|
3 2 1 1 -8.2006721230 0.0000066620
|
|
3 2 2 1 -0.0001744487 -0.0000080162
|
|
3 2 3 1 -0.0000013104 -0.0000084201
|
|
3 2 1 2 0.0000008439 -0.0000175424
|
|
3 2 2 2 0.0000000072 -0.0000000164
|
|
3 2 3 2 21.9867092735 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 0.3352197736 0.0000000000
|
|
1 1 2 1 0.1272583719 0.0000015196
|
|
1 1 3 1 0.0000000555 0.0000000170
|
|
1 1 1 2 -0.0000000326 0.0000000974
|
|
1 1 2 2 -0.0000000201 -0.0000000221
|
|
1 1 3 2 -0.1669162377 -0.0000001041
|
|
|
|
2 1 1 1 0.1277210947 0.0000000278
|
|
2 1 2 1 0.1885400812 0.0000008934
|
|
2 1 3 1 0.0000000298 0.0000000098
|
|
2 1 1 2 -0.0000000048 -0.0000000225
|
|
2 1 2 2 -0.0000000031 0.0000001238
|
|
2 1 3 2 -0.0963601920 0.0000001056
|
|
|
|
3 1 1 1 -0.0000000041 0.0000003528
|
|
3 1 2 1 -0.0000000033 0.0000002035
|
|
3 1 3 1 0.2805539895 0.0000000000
|
|
3 1 1 2 -0.1659179086 -0.0000001414
|
|
3 1 2 2 -0.0957966972 0.0000000768
|
|
3 1 3 2 -0.0000000135 0.0000001022
|
|
|
|
1 2 1 1 -0.0000000010 -0.0000000878
|
|
1 2 2 1 0.0000000007 0.0000000279
|
|
1 2 3 1 -0.1667208031 0.0000001040
|
|
1 2 1 2 0.3351492774 0.0000000000
|
|
1 2 2 2 0.1271766258 -0.0000015003
|
|
1 2 3 2 0.0000000456 -0.0000000016
|
|
|
|
2 2 1 1 -0.0000000116 0.0000000281
|
|
2 2 2 1 -0.0000000059 -0.0000001203
|
|
2 2 3 1 -0.0962473958 -0.0000001057
|
|
2 2 1 2 0.1276361955 -0.0000000276
|
|
2 2 2 2 0.1885629976 -0.0000008821
|
|
2 2 3 2 0.0000000285 -0.0000000009
|
|
|
|
3 2 1 1 -0.1660947837 0.0000001349
|
|
3 2 2 1 -0.0958989480 -0.0000001096
|
|
3 2 3 1 -0.0000000167 -0.0000001074
|
|
3 2 1 2 0.0000000171 -0.0000003553
|
|
3 2 2 2 0.0000000100 -0.0000002055
|
|
3 2 3 2 0.2804468792 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.50000
|
|
Phonon energies in Hartree :
|
|
1.146868E-03 1.147227E-03 1.275464E-03 1.276513E-03 2.503833E-03
|
|
2.504395E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 2.517085E+02 2.517872E+02 2.799319E+02 2.801621E+02 5.495278E+02
|
|
- 5.496513E+02
|
|
|
|
================================================================================
|
|
== DATASET 12 ==================================================================
|
|
- nproc = 1
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 7.
|
|
|
|
mkfilename : get1den/=0, take file _DEN from output of DATASET 6.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
|
|
R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
|
|
R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
|
|
Unit cell volume ucvol= 2.3843101E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 16
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.00513
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
|
|
- Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994
|
|
- 22.00000 4.00000 940714 znucl, zion, pspdat
|
|
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 66.67453488
|
|
--- l ekb(1:nproj) -->
|
|
1 0.915537
|
|
2 -8.015692
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 3
|
|
2) idir= 2 ipert= 3
|
|
3) idir= 3 ipert= 3
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k 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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -31.643269931059 -3.164E+01 1.496E+00 0.000E+00
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.496E+00 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 1.4026E-01; max= 1.4960E+00
|
|
0.0000 0.0000 0.0000 1 8.58614E-01 kpt; spin; max resid(k); each band:
|
|
5.64E-02 7.29E-02 1.96E-01 4.98E-01 8.59E-01 1.06E-01 3.71E-01 3.94E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 2.32189E-01 kpt; spin; max resid(k); each band:
|
|
1.38E-01 7.66E-02 1.78E-01 1.50E-01 2.00E-01 2.04E-01 2.32E-01 9.78E-02
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 1.65613E-01 kpt; spin; max resid(k); each band:
|
|
9.74E-02 1.66E-01 8.86E-02 1.24E-01 8.62E-02 1.61E-01 1.60E-01 8.38E-02
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 2.32189E-01 kpt; spin; max resid(k); each band:
|
|
1.38E-01 7.66E-02 1.78E-01 1.50E-01 2.00E-01 2.04E-01 2.32E-01 9.78E-02
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 1.49597E+00 kpt; spin; max resid(k); each band:
|
|
1.50E-01 6.76E-02 1.73E-01 1.34E-01 1.28E-01 1.32E-01 5.04E-01 1.50E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 2.81063E-01 kpt; spin; max resid(k); each band:
|
|
1.25E-01 1.11E-01 9.98E-02 9.42E-02 1.97E-01 1.45E-01 1.04E-01 2.81E-01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 2.81063E-01 kpt; spin; max resid(k); each band:
|
|
1.25E-01 1.11E-01 9.98E-02 9.42E-02 1.97E-01 1.45E-01 1.04E-01 2.81E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 1.49597E+00 kpt; spin; max resid(k); each band:
|
|
1.50E-01 6.76E-02 1.73E-01 1.34E-01 1.28E-01 1.32E-01 5.04E-01 1.50E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 2.91986E-01 kpt; spin; max resid(k); each band:
|
|
1.70E-01 1.10E-01 6.61E-02 1.16E-01 1.23E-01 2.10E-01 2.92E-01 1.14E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 2.75969E-01 kpt; spin; max resid(k); each band:
|
|
1.44E-01 7.31E-02 9.35E-02 6.81E-02 2.76E-01 1.59E-01 1.38E-01 2.16E-01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 2.91986E-01 kpt; spin; max resid(k); each band:
|
|
1.70E-01 1.10E-01 6.61E-02 1.16E-01 1.23E-01 2.10E-01 2.92E-01 1.14E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 2.75969E-01 kpt; spin; max resid(k); each band:
|
|
1.44E-01 7.31E-02 9.35E-02 6.81E-02 2.76E-01 1.59E-01 1.38E-01 2.16E-01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 1.49597E+00 kpt; spin; max resid(k); each band:
|
|
1.50E-01 6.76E-02 1.73E-01 1.34E-01 1.28E-01 1.32E-01 5.04E-01 1.50E+00
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 1.49597E+00 kpt; spin; max resid(k); each band:
|
|
1.50E-01 6.76E-02 1.73E-01 1.34E-01 1.28E-01 1.32E-01 5.04E-01 1.50E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 2.81063E-01 kpt; spin; max resid(k); each band:
|
|
1.25E-01 1.11E-01 9.98E-02 9.42E-02 1.97E-01 1.45E-01 1.04E-01 2.81E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 2.81063E-01 kpt; spin; max resid(k); each band:
|
|
1.25E-01 1.11E-01 9.98E-02 9.42E-02 1.97E-01 1.45E-01 1.04E-01 2.81E-01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 4.87324E-01 kpt; spin; max resid(k); each band:
|
|
1.81E-01 1.34E-01 1.47E-01 2.92E-01 4.49E-01 4.57E-01 4.76E-01 4.87E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 2.50121E-01 kpt; spin; max resid(k); each band:
|
|
1.48E-01 1.28E-01 1.13E-01 1.42E-01 2.24E-01 1.14E-01 2.50E-01 2.25E-01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 1.56700E-01 kpt; spin; max resid(k); each band:
|
|
1.42E-01 1.04E-01 1.34E-01 1.22E-01 7.25E-02 1.16E-01 1.57E-01 1.08E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 2.50121E-01 kpt; spin; max resid(k); each band:
|
|
1.48E-01 1.28E-01 1.13E-01 1.42E-01 2.24E-01 1.14E-01 2.50E-01 2.25E-01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 6.59787E-01 kpt; spin; max resid(k); each band:
|
|
1.54E-01 1.31E-01 1.12E-01 1.82E-01 1.50E-01 1.29E-01 4.97E-01 6.60E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 2.86050E-01 kpt; spin; max resid(k); each band:
|
|
1.27E-01 1.23E-01 1.03E-01 1.14E-01 1.46E-01 1.71E-01 1.74E-01 2.86E-01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 2.86050E-01 kpt; spin; max resid(k); each band:
|
|
1.27E-01 1.23E-01 1.03E-01 1.14E-01 1.46E-01 1.71E-01 1.74E-01 2.86E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 6.59787E-01 kpt; spin; max resid(k); each band:
|
|
1.54E-01 1.31E-01 1.12E-01 1.82E-01 1.50E-01 1.29E-01 4.97E-01 6.60E-01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 5.10731E-01 kpt; spin; max resid(k); each band:
|
|
9.74E-02 1.51E-01 1.02E-01 1.47E-01 7.42E-02 1.67E-01 3.75E-01 5.11E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 2.90956E-01 kpt; spin; max resid(k); each band:
|
|
1.41E-01 1.15E-01 9.89E-02 9.49E-02 1.66E-01 1.47E-01 2.91E-01 2.47E-01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 5.10731E-01 kpt; spin; max resid(k); each band:
|
|
9.74E-02 1.51E-01 1.02E-01 1.47E-01 7.42E-02 1.67E-01 3.75E-01 5.11E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 2.90956E-01 kpt; spin; max resid(k); each band:
|
|
1.41E-01 1.15E-01 9.89E-02 9.49E-02 1.66E-01 1.47E-01 2.91E-01 2.47E-01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 6.59787E-01 kpt; spin; max resid(k); each band:
|
|
1.54E-01 1.31E-01 1.12E-01 1.82E-01 1.50E-01 1.29E-01 4.97E-01 6.60E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 6.59787E-01 kpt; spin; max resid(k); each band:
|
|
1.54E-01 1.31E-01 1.12E-01 1.82E-01 1.50E-01 1.29E-01 4.97E-01 6.60E-01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 2.86050E-01 kpt; spin; max resid(k); each band:
|
|
1.27E-01 1.23E-01 1.03E-01 1.14E-01 1.46E-01 1.71E-01 1.74E-01 2.86E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 2.86050E-01 kpt; spin; max resid(k); each band:
|
|
1.27E-01 1.23E-01 1.03E-01 1.14E-01 1.46E-01 1.71E-01 1.74E-01 2.86E-01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 5.78995E-01 kpt; spin; max resid(k); each band:
|
|
1.59E-01 1.59E-01 2.10E-01 2.10E-01 5.61E-01 5.79E-01 5.61E-01 5.79E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 2.58239E-01 kpt; spin; max resid(k); each band:
|
|
1.41E-01 1.41E-01 1.50E-01 1.50E-01 9.72E-02 9.72E-02 2.58E-01 2.58E-01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 1.91039E-01 kpt; spin; max resid(k); each band:
|
|
1.91E-01 1.91E-01 9.89E-02 9.89E-02 8.24E-02 8.24E-02 1.45E-01 1.45E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 2.58239E-01 kpt; spin; max resid(k); each band:
|
|
1.41E-01 1.41E-01 1.50E-01 1.50E-01 9.72E-02 9.72E-02 2.58E-01 2.58E-01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 4.47816E-01 kpt; spin; max resid(k); each band:
|
|
1.44E-01 1.44E-01 1.17E-01 1.17E-01 1.66E-01 1.66E-01 4.48E-01 4.48E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 1.87118E-01 kpt; spin; max resid(k); each band:
|
|
1.39E-01 1.39E-01 1.12E-01 1.12E-01 1.61E-01 1.61E-01 1.87E-01 1.87E-01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 1.87118E-01 kpt; spin; max resid(k); each band:
|
|
1.39E-01 1.39E-01 1.12E-01 1.12E-01 1.61E-01 1.61E-01 1.87E-01 1.87E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 4.47816E-01 kpt; spin; max resid(k); each band:
|
|
1.44E-01 1.44E-01 1.17E-01 1.17E-01 1.66E-01 1.66E-01 4.48E-01 4.48E-01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 7.27998E-01 kpt; spin; max resid(k); each band:
|
|
1.04E-01 1.04E-01 1.60E-01 1.60E-01 8.42E-02 8.42E-02 7.28E-01 7.28E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 3.40521E-01 kpt; spin; max resid(k); each band:
|
|
1.33E-01 1.33E-01 1.40E-01 1.40E-01 1.24E-01 1.24E-01 3.41E-01 3.41E-01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 7.27998E-01 kpt; spin; max resid(k); each band:
|
|
1.04E-01 1.04E-01 1.60E-01 1.60E-01 8.42E-02 8.42E-02 7.28E-01 7.28E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 3.40521E-01 kpt; spin; max resid(k); each band:
|
|
1.33E-01 1.33E-01 1.40E-01 1.40E-01 1.24E-01 1.24E-01 3.41E-01 3.41E-01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 4.47816E-01 kpt; spin; max resid(k); each band:
|
|
1.44E-01 1.44E-01 1.17E-01 1.17E-01 1.66E-01 1.66E-01 4.48E-01 4.48E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 4.47816E-01 kpt; spin; max resid(k); each band:
|
|
1.44E-01 1.44E-01 1.17E-01 1.17E-01 1.66E-01 1.66E-01 4.48E-01 4.48E-01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 1.87118E-01 kpt; spin; max resid(k); each band:
|
|
1.39E-01 1.39E-01 1.12E-01 1.12E-01 1.61E-01 1.61E-01 1.87E-01 1.87E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 1.87118E-01 kpt; spin; max resid(k); each band:
|
|
1.39E-01 1.39E-01 1.12E-01 1.12E-01 1.61E-01 1.61E-01 1.87E-01 1.87E-01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 4.87324E-01 kpt; spin; max resid(k); each band:
|
|
1.81E-01 1.34E-01 1.47E-01 2.92E-01 4.49E-01 4.57E-01 4.76E-01 4.87E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 2.50121E-01 kpt; spin; max resid(k); each band:
|
|
1.48E-01 1.28E-01 1.13E-01 1.42E-01 2.24E-01 1.14E-01 2.50E-01 2.25E-01
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : ek2= 2.7085768891E+01
|
|
f-sum rule ratio= 2.4266996258E+00
|
|
prteigrs : about to open file t90_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 2, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
0.45700 0.33344 0.35272 -1.01612 -0.65646 -1.08434 -0.21728 -0.40752
|
|
-0.33942 0.36179
|
|
kpt# 3, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 4, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.45700 -0.33344 -0.35272 1.01612 0.65646 1.08434 0.21728 0.40752
|
|
0.33942 -0.36179
|
|
kpt# 5, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.0000 (reduced coord)
|
|
0.22850 0.16672 0.17636 -0.50806 -0.32823 -0.54217 -0.10864 -0.20376
|
|
-0.16971 0.18090
|
|
kpt# 6, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.0000 (reduced coord)
|
|
0.62472 -0.26714 -0.53855 0.51536 0.21474 -0.49721 -0.58258 -0.36669
|
|
-0.49199 0.52816
|
|
kpt# 7, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.0000 (reduced coord)
|
|
-0.62472 0.26714 0.53855 -0.51536 -0.21474 0.49721 0.58258 0.36669
|
|
0.49199 -0.52816
|
|
kpt# 8, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.0000 (reduced coord)
|
|
-0.22850 -0.16672 -0.17636 0.50806 0.32823 0.54217 0.10864 0.20376
|
|
0.16971 -0.18090
|
|
kpt# 9, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.0000 (reduced coord)
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 10, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.0000 (reduced coord)
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 11, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.0000 (reduced coord)
|
|
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 12, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 13, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
|
|
-0.22850 -0.16672 -0.17636 0.50806 0.32823 0.54217 0.10864 0.20376
|
|
0.16971 -0.18090
|
|
kpt# 14, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.0000 (reduced coord)
|
|
0.22850 0.16672 0.17636 -0.50806 -0.32823 -0.54217 -0.10864 -0.20376
|
|
-0.16971 0.18090
|
|
kpt# 15, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
|
|
0.62472 -0.26714 -0.53855 0.51536 0.21474 -0.49721 -0.58258 -0.36669
|
|
-0.49199 0.52816
|
|
kpt# 16, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
|
|
-0.62472 0.26714 0.53855 -0.51536 -0.21474 0.49721 0.58258 0.36669
|
|
0.49199 -0.52816
|
|
kpt# 17, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.2500 (reduced coord)
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000
|
|
kpt# 18, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.2500 (reduced coord)
|
|
0.45052 0.40186 0.04205 -0.78862 -0.94318 -0.41619 -0.21565 -0.27768
|
|
-0.20397 -0.35629
|
|
kpt# 19, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.2500 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 20, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.2500 (reduced coord)
|
|
-0.45052 -0.40186 -0.04205 0.78862 0.94318 0.41619 0.21565 0.27768
|
|
0.20397 0.35629
|
|
kpt# 21, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.2500 (reduced coord)
|
|
0.22526 0.20093 0.02103 -0.39431 -0.47159 -0.20810 -0.10783 -0.13884
|
|
-0.10199 -0.17814
|
|
kpt# 22, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.61642 0.48315 -0.53438 -0.38053 -0.39979 -0.51619 0.23292 -0.38083
|
|
-0.39924 0.49119
|
|
kpt# 23, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.2500 (reduced coord)
|
|
-0.61642 -0.48315 0.53438 0.38053 0.39979 0.51619 -0.23292 0.38083
|
|
0.39924 -0.49119
|
|
kpt# 24, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.22526 -0.20093 -0.02103 0.39431 0.47159 0.20810 0.10783 0.13884
|
|
0.10199 0.17814
|
|
kpt# 25, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.2500 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 26, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.2500 (reduced coord)
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000
|
|
kpt# 27, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.2500 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 28, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.2500 (reduced coord)
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 29, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.2500 (reduced coord)
|
|
-0.22526 -0.20093 -0.02103 0.39431 0.47159 0.20810 0.10783 0.13884
|
|
0.10199 0.17814
|
|
kpt# 30, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
0.22526 0.20093 0.02103 -0.39431 -0.47159 -0.20810 -0.10783 -0.13884
|
|
-0.10199 -0.17814
|
|
kpt# 31, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.2500 (reduced coord)
|
|
0.61642 0.48315 -0.53438 -0.38053 -0.39979 -0.51619 0.23292 -0.38083
|
|
-0.39924 0.49119
|
|
kpt# 32, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.61642 -0.48315 0.53438 0.38053 0.39979 0.51619 -0.23292 0.38083
|
|
0.39924 -0.49119
|
|
kpt# 33, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced coord)
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 34, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.5000 (reduced coord)
|
|
0.43280 0.43280 -0.86216 -0.86216 0.03065 0.03065 -0.22456 -0.22456
|
|
-0.41698 -0.41698
|
|
kpt# 35, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 36, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.5000 (reduced coord)
|
|
-0.43280 -0.43280 0.86216 0.86216 -0.03065 -0.03065 0.22456 0.22456
|
|
0.41698 0.41698
|
|
kpt# 37, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.5000 (reduced coord)
|
|
0.21640 0.21640 -0.43108 -0.43108 0.01532 0.01532 -0.11228 -0.11228
|
|
-0.20849 -0.20849
|
|
kpt# 38, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.5000 (reduced coord)
|
|
0.58774 0.58774 -0.51051 -0.51051 -0.51925 -0.51925 0.44130 0.44130
|
|
-0.27587 -0.27587
|
|
kpt# 39, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.5000 (reduced coord)
|
|
-0.58774 -0.58774 0.51051 0.51051 0.51925 0.51925 -0.44130 -0.44130
|
|
0.27587 0.27587
|
|
kpt# 40, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.5000 (reduced coord)
|
|
-0.21640 -0.21640 0.43108 0.43108 -0.01532 -0.01532 0.11228 0.11228
|
|
0.20849 0.20849
|
|
kpt# 41, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 42, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.5000 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 43, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 44, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 45, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
|
|
-0.21640 -0.21640 0.43108 0.43108 -0.01532 -0.01532 0.11228 0.11228
|
|
0.20849 0.20849
|
|
kpt# 46, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.5000 (reduced coord)
|
|
0.21640 0.21640 -0.43108 -0.43108 0.01532 0.01532 -0.11228 -0.11228
|
|
-0.20849 -0.20849
|
|
kpt# 47, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.5000 (reduced coord)
|
|
0.58774 0.58774 -0.51051 -0.51051 -0.51925 -0.51925 0.44130 0.44130
|
|
-0.27587 -0.27587
|
|
kpt# 48, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.5000 (reduced coord)
|
|
-0.58774 -0.58774 0.51051 0.51051 0.51925 0.51925 -0.44130 -0.44130
|
|
0.27587 0.27587
|
|
kpt# 49, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000
|
|
kpt# 50, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 -0.2500 (reduced coord)
|
|
0.45052 0.40186 0.04205 -0.78862 -0.94318 -0.41619 -0.21565 -0.27768
|
|
-0.20397 -0.35629
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Eight components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.46671634E+00 eigvalue= 1.45231575E-01 local= -2.05180762E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -6.57290252E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.03954829E+01 enl0= -1.58980091E-01 enl1= 2.44248537E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.16432699E+01
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.3164326993E+02 Ha. Also 2DEtotal= -0.861057164680E+03 eV
|
|
( non-var. 2DEtotal : -3.1643269931E+01 Ha)
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k 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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -31.643269941003 -3.164E+01 1.496E+00 0.000E+00
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.496E+00 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 1.4026E-01; max= 1.4960E+00
|
|
0.0000 0.0000 0.0000 1 1.03895E+00 kpt; spin; max resid(k); each band:
|
|
5.64E-02 7.29E-02 1.96E-01 1.04E+00 3.17E-01 1.06E-01 4.06E-01 3.59E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 1.49597E+00 kpt; spin; max resid(k); each band:
|
|
1.50E-01 6.76E-02 1.73E-01 1.34E-01 1.28E-01 1.32E-01 5.04E-01 1.50E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 2.91986E-01 kpt; spin; max resid(k); each band:
|
|
1.70E-01 1.10E-01 6.61E-02 1.16E-01 1.23E-01 2.10E-01 2.92E-01 1.14E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 1.49597E+00 kpt; spin; max resid(k); each band:
|
|
1.50E-01 6.76E-02 1.73E-01 1.34E-01 1.28E-01 1.32E-01 5.04E-01 1.50E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 2.32189E-01 kpt; spin; max resid(k); each band:
|
|
1.38E-01 7.66E-02 1.78E-01 1.50E-01 2.00E-01 2.04E-01 2.32E-01 9.78E-02
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 2.81063E-01 kpt; spin; max resid(k); each band:
|
|
1.25E-01 1.11E-01 9.98E-02 9.42E-02 1.97E-01 1.45E-01 1.04E-01 2.81E-01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 2.75969E-01 kpt; spin; max resid(k); each band:
|
|
1.44E-01 7.31E-02 9.35E-02 6.81E-02 2.76E-01 1.59E-01 1.38E-01 2.16E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 1.49597E+00 kpt; spin; max resid(k); each band:
|
|
1.50E-01 6.76E-02 1.73E-01 1.34E-01 1.28E-01 1.32E-01 5.04E-01 1.50E+00
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 1.65613E-01 kpt; spin; max resid(k); each band:
|
|
9.74E-02 1.66E-01 8.86E-02 1.24E-01 8.62E-02 1.61E-01 1.60E-01 8.38E-02
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 2.81063E-01 kpt; spin; max resid(k); each band:
|
|
1.25E-01 1.11E-01 9.98E-02 9.42E-02 1.97E-01 1.45E-01 1.04E-01 2.81E-01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 2.91986E-01 kpt; spin; max resid(k); each band:
|
|
1.70E-01 1.10E-01 6.61E-02 1.16E-01 1.23E-01 2.10E-01 2.92E-01 1.14E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 2.81063E-01 kpt; spin; max resid(k); each band:
|
|
1.25E-01 1.11E-01 9.98E-02 9.42E-02 1.97E-01 1.45E-01 1.04E-01 2.81E-01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 2.32189E-01 kpt; spin; max resid(k); each band:
|
|
1.38E-01 7.66E-02 1.78E-01 1.50E-01 2.00E-01 2.04E-01 2.32E-01 9.78E-02
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 1.49597E+00 kpt; spin; max resid(k); each band:
|
|
1.50E-01 6.76E-02 1.73E-01 1.34E-01 1.28E-01 1.32E-01 5.04E-01 1.50E+00
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 2.75969E-01 kpt; spin; max resid(k); each band:
|
|
1.44E-01 7.31E-02 9.35E-02 6.81E-02 2.76E-01 1.59E-01 1.38E-01 2.16E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 2.81063E-01 kpt; spin; max resid(k); each band:
|
|
1.25E-01 1.11E-01 9.98E-02 9.42E-02 1.97E-01 1.45E-01 1.04E-01 2.81E-01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 4.92854E-01 kpt; spin; max resid(k); each band:
|
|
1.81E-01 1.34E-01 1.47E-01 2.92E-01 4.60E-01 4.46E-01 4.93E-01 4.71E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 6.59787E-01 kpt; spin; max resid(k); each band:
|
|
1.54E-01 1.31E-01 1.12E-01 1.82E-01 1.50E-01 1.29E-01 4.97E-01 6.60E-01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 5.10731E-01 kpt; spin; max resid(k); each band:
|
|
9.74E-02 1.51E-01 1.02E-01 1.47E-01 7.42E-02 1.67E-01 3.75E-01 5.11E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 6.59787E-01 kpt; spin; max resid(k); each band:
|
|
1.54E-01 1.31E-01 1.12E-01 1.82E-01 1.50E-01 1.29E-01 4.97E-01 6.60E-01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 2.50121E-01 kpt; spin; max resid(k); each band:
|
|
1.48E-01 1.28E-01 1.13E-01 1.42E-01 2.24E-01 1.14E-01 2.50E-01 2.25E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 2.86050E-01 kpt; spin; max resid(k); each band:
|
|
1.27E-01 1.23E-01 1.03E-01 1.14E-01 1.46E-01 1.71E-01 1.74E-01 2.86E-01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 2.90956E-01 kpt; spin; max resid(k); each band:
|
|
1.41E-01 1.15E-01 9.89E-02 9.49E-02 1.66E-01 1.47E-01 2.91E-01 2.47E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 6.59787E-01 kpt; spin; max resid(k); each band:
|
|
1.54E-01 1.31E-01 1.12E-01 1.82E-01 1.50E-01 1.29E-01 4.97E-01 6.60E-01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 1.56700E-01 kpt; spin; max resid(k); each band:
|
|
1.42E-01 1.04E-01 1.34E-01 1.22E-01 7.25E-02 1.16E-01 1.57E-01 1.08E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 2.86050E-01 kpt; spin; max resid(k); each band:
|
|
1.27E-01 1.23E-01 1.03E-01 1.14E-01 1.46E-01 1.71E-01 1.74E-01 2.86E-01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 5.10731E-01 kpt; spin; max resid(k); each band:
|
|
9.74E-02 1.51E-01 1.02E-01 1.47E-01 7.42E-02 1.67E-01 3.75E-01 5.11E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 2.86050E-01 kpt; spin; max resid(k); each band:
|
|
1.27E-01 1.23E-01 1.03E-01 1.14E-01 1.46E-01 1.71E-01 1.74E-01 2.86E-01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 2.50121E-01 kpt; spin; max resid(k); each band:
|
|
1.48E-01 1.28E-01 1.13E-01 1.42E-01 2.24E-01 1.14E-01 2.50E-01 2.25E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 6.59787E-01 kpt; spin; max resid(k); each band:
|
|
1.54E-01 1.31E-01 1.12E-01 1.82E-01 1.50E-01 1.29E-01 4.97E-01 6.60E-01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 2.90956E-01 kpt; spin; max resid(k); each band:
|
|
1.41E-01 1.15E-01 9.89E-02 9.49E-02 1.66E-01 1.47E-01 2.91E-01 2.47E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 2.86050E-01 kpt; spin; max resid(k); each band:
|
|
1.27E-01 1.23E-01 1.03E-01 1.14E-01 1.46E-01 1.71E-01 1.74E-01 2.86E-01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 5.88244E-01 kpt; spin; max resid(k); each band:
|
|
1.59E-01 1.59E-01 2.10E-01 2.10E-01 5.88E-01 5.51E-01 5.88E-01 5.51E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 4.47816E-01 kpt; spin; max resid(k); each band:
|
|
1.44E-01 1.44E-01 1.17E-01 1.17E-01 1.66E-01 1.66E-01 4.48E-01 4.48E-01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 7.27998E-01 kpt; spin; max resid(k); each band:
|
|
1.04E-01 1.04E-01 1.60E-01 1.60E-01 8.42E-02 8.42E-02 7.28E-01 7.28E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 4.47816E-01 kpt; spin; max resid(k); each band:
|
|
1.44E-01 1.44E-01 1.17E-01 1.17E-01 1.66E-01 1.66E-01 4.48E-01 4.48E-01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 2.58239E-01 kpt; spin; max resid(k); each band:
|
|
1.41E-01 1.41E-01 1.50E-01 1.50E-01 9.72E-02 9.72E-02 2.58E-01 2.58E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 1.87118E-01 kpt; spin; max resid(k); each band:
|
|
1.39E-01 1.39E-01 1.12E-01 1.12E-01 1.61E-01 1.61E-01 1.87E-01 1.87E-01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 3.40521E-01 kpt; spin; max resid(k); each band:
|
|
1.33E-01 1.33E-01 1.40E-01 1.40E-01 1.24E-01 1.24E-01 3.41E-01 3.41E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 4.47816E-01 kpt; spin; max resid(k); each band:
|
|
1.44E-01 1.44E-01 1.17E-01 1.17E-01 1.66E-01 1.66E-01 4.48E-01 4.48E-01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 1.91039E-01 kpt; spin; max resid(k); each band:
|
|
1.91E-01 1.91E-01 9.89E-02 9.89E-02 8.24E-02 8.24E-02 1.45E-01 1.45E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 1.87118E-01 kpt; spin; max resid(k); each band:
|
|
1.39E-01 1.39E-01 1.12E-01 1.12E-01 1.61E-01 1.61E-01 1.87E-01 1.87E-01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 7.27998E-01 kpt; spin; max resid(k); each band:
|
|
1.04E-01 1.04E-01 1.60E-01 1.60E-01 8.42E-02 8.42E-02 7.28E-01 7.28E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 1.87118E-01 kpt; spin; max resid(k); each band:
|
|
1.39E-01 1.39E-01 1.12E-01 1.12E-01 1.61E-01 1.61E-01 1.87E-01 1.87E-01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 2.58239E-01 kpt; spin; max resid(k); each band:
|
|
1.41E-01 1.41E-01 1.50E-01 1.50E-01 9.72E-02 9.72E-02 2.58E-01 2.58E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 4.47816E-01 kpt; spin; max resid(k); each band:
|
|
1.44E-01 1.44E-01 1.17E-01 1.17E-01 1.66E-01 1.66E-01 4.48E-01 4.48E-01
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 3.40521E-01 kpt; spin; max resid(k); each band:
|
|
1.33E-01 1.33E-01 1.40E-01 1.40E-01 1.24E-01 1.24E-01 3.41E-01 3.41E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 1.87118E-01 kpt; spin; max resid(k); each band:
|
|
1.39E-01 1.39E-01 1.12E-01 1.12E-01 1.61E-01 1.61E-01 1.87E-01 1.87E-01
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 4.92854E-01 kpt; spin; max resid(k); each band:
|
|
1.81E-01 1.34E-01 1.47E-01 2.92E-01 4.60E-01 4.46E-01 4.93E-01 4.71E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 6.59787E-01 kpt; spin; max resid(k); each band:
|
|
1.54E-01 1.31E-01 1.12E-01 1.82E-01 1.50E-01 1.29E-01 4.97E-01 6.60E-01
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : ek2= 2.7085768891E+01
|
|
f-sum rule ratio= 2.4266996265E+00
|
|
prteigrs : about to open file t90_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 0.00000
|
|
kpt# 2, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
0.22850 0.16672 0.17636 -0.50806 -0.32823 -0.54217 -0.10864 -0.20376
|
|
-0.16971 0.18090
|
|
kpt# 3, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 -0.00000
|
|
kpt# 4, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.22850 -0.16672 -0.17636 0.50806 0.32823 0.54217 0.10864 0.20376
|
|
0.16971 -0.18090
|
|
kpt# 5, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.0000 (reduced coord)
|
|
0.45700 0.33344 0.35272 -1.01612 -0.65646 -1.08434 -0.21728 -0.40752
|
|
-0.33942 0.36179
|
|
kpt# 6, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.0000 (reduced coord)
|
|
0.62472 -0.26714 -0.53855 0.51536 0.21474 -0.49721 -0.58258 -0.36669
|
|
-0.49199 0.52816
|
|
kpt# 7, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.0000 (reduced coord)
|
|
-0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 8, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.0000 (reduced coord)
|
|
0.22850 0.16672 0.17636 -0.50806 -0.32823 -0.54217 -0.10864 -0.20376
|
|
-0.16971 0.18090
|
|
kpt# 9, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.0000 (reduced coord)
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 10, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.62472 0.26714 0.53855 -0.51536 -0.21474 0.49721 0.58258 0.36669
|
|
0.49199 -0.52816
|
|
kpt# 11, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.0000 (reduced coord)
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 0.00000
|
|
kpt# 12, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
0.62472 -0.26714 -0.53855 0.51536 0.21474 -0.49721 -0.58258 -0.36669
|
|
-0.49199 0.52816
|
|
kpt# 13, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
|
|
-0.45700 -0.33344 -0.35272 1.01612 0.65646 1.08434 0.21728 0.40752
|
|
0.33942 -0.36179
|
|
kpt# 14, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.0000 (reduced coord)
|
|
-0.22850 -0.16672 -0.17636 0.50806 0.32823 0.54217 0.10864 0.20376
|
|
0.16971 -0.18090
|
|
kpt# 15, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
|
|
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 16, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
|
|
-0.62472 0.26714 0.53855 -0.51536 -0.21474 0.49721 0.58258 0.36669
|
|
0.49199 -0.52816
|
|
kpt# 17, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.2500 (reduced coord)
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000
|
|
kpt# 18, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.2500 (reduced coord)
|
|
0.22526 0.20093 0.02103 -0.39431 -0.47159 -0.20810 -0.10783 -0.13884
|
|
-0.10199 -0.17814
|
|
kpt# 19, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.2500 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 20, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.2500 (reduced coord)
|
|
-0.22526 -0.20093 -0.02103 0.39431 0.47159 0.20810 0.10783 0.13884
|
|
0.10199 0.17814
|
|
kpt# 21, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.2500 (reduced coord)
|
|
0.45052 0.40186 0.04205 -0.78862 -0.94318 -0.41619 -0.21565 -0.27768
|
|
-0.20397 -0.35629
|
|
kpt# 22, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.61642 0.48315 -0.53438 -0.38053 -0.39979 -0.51619 0.23292 -0.38083
|
|
-0.39924 0.49119
|
|
kpt# 23, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.2500 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 24, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
0.22526 0.20093 0.02103 -0.39431 -0.47159 -0.20810 -0.10783 -0.13884
|
|
-0.10199 -0.17814
|
|
kpt# 25, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.2500 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 26, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.2500 (reduced coord)
|
|
-0.61642 -0.48315 0.53438 0.38053 0.39979 0.51619 -0.23292 0.38083
|
|
0.39924 -0.49119
|
|
kpt# 27, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.2500 (reduced coord)
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 28, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.2500 (reduced coord)
|
|
0.61642 0.48315 -0.53438 -0.38053 -0.39979 -0.51619 0.23292 -0.38083
|
|
-0.39924 0.49119
|
|
kpt# 29, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.2500 (reduced coord)
|
|
-0.45052 -0.40186 -0.04205 0.78862 0.94318 0.41619 0.21565 0.27768
|
|
0.20397 0.35629
|
|
kpt# 30, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.22526 -0.20093 -0.02103 0.39431 0.47159 0.20810 0.10783 0.13884
|
|
0.10199 0.17814
|
|
kpt# 31, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.2500 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 32, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.61642 -0.48315 0.53438 0.38053 0.39979 0.51619 -0.23292 0.38083
|
|
0.39924 -0.49119
|
|
kpt# 33, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 34, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.5000 (reduced coord)
|
|
0.21640 0.21640 -0.43108 -0.43108 0.01532 0.01532 -0.11228 -0.11228
|
|
-0.20849 -0.20849
|
|
kpt# 35, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 36, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.5000 (reduced coord)
|
|
-0.21640 -0.21640 0.43108 0.43108 -0.01532 -0.01532 0.11228 0.11228
|
|
0.20849 0.20849
|
|
kpt# 37, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.5000 (reduced coord)
|
|
0.43280 0.43280 -0.86216 -0.86216 0.03065 0.03065 -0.22456 -0.22456
|
|
-0.41698 -0.41698
|
|
kpt# 38, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.5000 (reduced coord)
|
|
0.58774 0.58774 -0.51051 -0.51051 -0.51925 -0.51925 0.44130 0.44130
|
|
-0.27587 -0.27587
|
|
kpt# 39, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 40, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.5000 (reduced coord)
|
|
0.21640 0.21640 -0.43108 -0.43108 0.01532 0.01532 -0.11228 -0.11228
|
|
-0.20849 -0.20849
|
|
kpt# 41, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 42, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.5000 (reduced coord)
|
|
-0.58774 -0.58774 0.51051 0.51051 0.51925 0.51925 -0.44130 -0.44130
|
|
0.27587 0.27587
|
|
kpt# 43, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 44, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.5000 (reduced coord)
|
|
0.58774 0.58774 -0.51051 -0.51051 -0.51925 -0.51925 0.44130 0.44130
|
|
-0.27587 -0.27587
|
|
kpt# 45, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
|
|
-0.43280 -0.43280 0.86216 0.86216 -0.03065 -0.03065 0.22456 0.22456
|
|
0.41698 0.41698
|
|
kpt# 46, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.5000 (reduced coord)
|
|
-0.21640 -0.21640 0.43108 0.43108 -0.01532 -0.01532 0.11228 0.11228
|
|
0.20849 0.20849
|
|
kpt# 47, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.5000 (reduced coord)
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 48, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.5000 (reduced coord)
|
|
-0.58774 -0.58774 0.51051 0.51051 0.51925 0.51925 -0.44130 -0.44130
|
|
0.27587 0.27587
|
|
kpt# 49, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 0.00000
|
|
kpt# 50, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 -0.2500 (reduced coord)
|
|
0.22526 0.20093 0.02103 -0.39431 -0.47159 -0.20810 -0.10783 -0.13884
|
|
-0.10199 -0.17814
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Eight components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.46671633E+00 eigvalue= 1.45231574E-01 local= -2.05180760E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -6.57290253E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.03954829E+01 enl0= -1.58980090E-01 enl1= 2.44248537E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.16432699E+01
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.3164326994E+02 Ha. Also 2DEtotal= -0.861057164950E+03 eV
|
|
( non-var. 2DEtotal : -3.1643269941E+01 Ha)
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k 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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t90o_DS7_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97
|
|
- newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88
|
|
- newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86
|
|
- newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88
|
|
- newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88
|
|
- newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89
|
|
- newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89
|
|
- newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88
|
|
- newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86
|
|
- newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89
|
|
- newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86
|
|
- newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89
|
|
- newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88
|
|
- newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88
|
|
- newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89
|
|
- newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89
|
|
- newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98
|
|
- newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95
|
|
- newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82
|
|
- newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95
|
|
- newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95
|
|
- newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91
|
|
- newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91
|
|
- newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95
|
|
- newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82
|
|
- newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91
|
|
- newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82
|
|
- newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91
|
|
- newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95
|
|
- newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95
|
|
- newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91
|
|
- newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91
|
|
- newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104
|
|
- newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94
|
|
- newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84
|
|
- newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94
|
|
- newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94
|
|
- newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90
|
|
- newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90
|
|
- newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94
|
|
- newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84
|
|
- newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90
|
|
- newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84
|
|
- newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90
|
|
- newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94
|
|
- newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94
|
|
- newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90
|
|
- newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90
|
|
- newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98
|
|
- newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95
|
|
- newkpt : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 5 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 7 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 8 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0
|
|
P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 13 by node 0
|
|
P newkpt: treating 10 bands with npw= 88 for ikpt= 14 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 15 by node 0
|
|
P newkpt: treating 10 bands with npw= 89 for ikpt= 16 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0
|
|
P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0
|
|
P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0
|
|
P newkpt: treating 10 bands with npw= 104 for ikpt= 33 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 35 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 37 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 38 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 39 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 40 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0
|
|
P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 45 by node 0
|
|
P newkpt: treating 10 bands with npw= 94 for ikpt= 46 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 47 by node 0
|
|
P newkpt: treating 10 bands with npw= 90 for ikpt= 48 by node 0
|
|
P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0
|
|
P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0
|
|
newkpt: prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -9.9501520652925 -9.950E+00 3.495E-01 0.000E+00
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 3.495E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 2.0556E-02; max= 3.4952E-01
|
|
0.0000 0.0000 0.0000 1 3.49523E-01 kpt; spin; max resid(k); each band:
|
|
1.70E-02 4.85E-02 2.90E-02 2.36E-02 3.77E-02 3.50E-01 1.13E-01 1.13E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.0000 1 7.61304E-02 kpt; spin; max resid(k); each band:
|
|
4.56E-02 5.01E-02 2.72E-02 4.18E-02 5.66E-02 4.14E-02 5.07E-02 7.61E-02
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.0000 1 1.87524E-01 kpt; spin; max resid(k); each band:
|
|
4.99E-02 2.84E-02 4.47E-02 3.52E-02 2.04E-02 3.53E-02 5.62E-02 1.88E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.0000 1 7.61304E-02 kpt; spin; max resid(k); each band:
|
|
4.56E-02 5.01E-02 2.72E-02 4.18E-02 5.66E-02 4.14E-02 5.07E-02 7.61E-02
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.0000 1 7.61304E-02 kpt; spin; max resid(k); each band:
|
|
4.56E-02 5.01E-02 2.72E-02 4.18E-02 5.66E-02 4.14E-02 5.07E-02 7.61E-02
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.0000 1 6.16815E-02 kpt; spin; max resid(k); each band:
|
|
4.21E-02 3.37E-02 2.74E-02 4.85E-02 5.43E-02 2.95E-02 4.47E-02 6.17E-02
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.0000 1 6.16815E-02 kpt; spin; max resid(k); each band:
|
|
4.21E-02 3.37E-02 2.74E-02 4.85E-02 5.43E-02 2.95E-02 4.47E-02 6.17E-02
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.0000 1 7.61304E-02 kpt; spin; max resid(k); each band:
|
|
4.56E-02 5.01E-02 2.72E-02 4.18E-02 5.66E-02 4.14E-02 5.07E-02 7.61E-02
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.0000 1 1.87524E-01 kpt; spin; max resid(k); each band:
|
|
4.99E-02 2.84E-02 4.47E-02 3.52E-02 2.04E-02 3.53E-02 5.62E-02 1.88E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.0000 1 6.16815E-02 kpt; spin; max resid(k); each band:
|
|
4.21E-02 3.37E-02 2.74E-02 4.85E-02 5.43E-02 2.95E-02 4.47E-02 6.17E-02
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.0000 1 1.87524E-01 kpt; spin; max resid(k); each band:
|
|
4.99E-02 2.84E-02 4.47E-02 3.52E-02 2.04E-02 3.53E-02 5.62E-02 1.88E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.0000 1 6.16815E-02 kpt; spin; max resid(k); each band:
|
|
4.21E-02 3.37E-02 2.74E-02 4.85E-02 5.43E-02 2.95E-02 4.47E-02 6.17E-02
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.0000 1 7.61304E-02 kpt; spin; max resid(k); each band:
|
|
4.56E-02 5.01E-02 2.72E-02 4.18E-02 5.66E-02 4.14E-02 5.07E-02 7.61E-02
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.0000 1 7.61304E-02 kpt; spin; max resid(k); each band:
|
|
4.56E-02 5.01E-02 2.72E-02 4.18E-02 5.66E-02 4.14E-02 5.07E-02 7.61E-02
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.0000 1 6.16815E-02 kpt; spin; max resid(k); each band:
|
|
4.21E-02 3.37E-02 2.74E-02 4.85E-02 5.43E-02 2.95E-02 4.47E-02 6.17E-02
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.0000 1 6.16815E-02 kpt; spin; max resid(k); each band:
|
|
4.21E-02 3.37E-02 2.74E-02 4.85E-02 5.43E-02 2.95E-02 4.47E-02 6.17E-02
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.2500 1 1.24869E-01 kpt; spin; max resid(k); each band:
|
|
5.13E-02 3.66E-02 5.31E-02 1.25E-01 4.86E-02 4.86E-02 9.53E-02 9.53E-02
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.2500 1 9.70646E-02 kpt; spin; max resid(k); each band:
|
|
4.82E-02 3.69E-02 3.24E-02 4.10E-02 4.30E-02 5.05E-02 5.18E-02 9.71E-02
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.2500 1 1.17317E-01 kpt; spin; max resid(k); each band:
|
|
3.02E-02 5.04E-02 3.24E-02 3.38E-02 3.35E-02 2.95E-02 5.45E-02 1.17E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.2500 1 9.70646E-02 kpt; spin; max resid(k); each band:
|
|
4.82E-02 3.69E-02 3.24E-02 4.10E-02 4.30E-02 5.05E-02 5.18E-02 9.71E-02
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.2500 1 9.70646E-02 kpt; spin; max resid(k); each band:
|
|
4.82E-02 3.69E-02 3.24E-02 4.10E-02 4.30E-02 5.05E-02 5.18E-02 9.71E-02
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.2500 1 7.28940E-02 kpt; spin; max resid(k); each band:
|
|
4.10E-02 3.70E-02 2.92E-02 4.82E-02 5.71E-02 4.40E-02 5.22E-02 7.29E-02
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.2500 1 7.28940E-02 kpt; spin; max resid(k); each band:
|
|
4.10E-02 3.70E-02 2.92E-02 4.82E-02 5.71E-02 4.40E-02 5.22E-02 7.29E-02
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.2500 1 9.70646E-02 kpt; spin; max resid(k); each band:
|
|
4.82E-02 3.69E-02 3.24E-02 4.10E-02 4.30E-02 5.05E-02 5.18E-02 9.71E-02
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.2500 1 1.17317E-01 kpt; spin; max resid(k); each band:
|
|
3.02E-02 5.04E-02 3.24E-02 3.38E-02 3.35E-02 2.95E-02 5.45E-02 1.17E-01
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.2500 1 7.28940E-02 kpt; spin; max resid(k); each band:
|
|
4.10E-02 3.70E-02 2.92E-02 4.82E-02 5.71E-02 4.40E-02 5.22E-02 7.29E-02
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.2500 1 1.17317E-01 kpt; spin; max resid(k); each band:
|
|
3.02E-02 5.04E-02 3.24E-02 3.38E-02 3.35E-02 2.95E-02 5.45E-02 1.17E-01
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.2500 1 7.28940E-02 kpt; spin; max resid(k); each band:
|
|
4.10E-02 3.70E-02 2.92E-02 4.82E-02 5.71E-02 4.40E-02 5.22E-02 7.29E-02
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.2500 1 9.70646E-02 kpt; spin; max resid(k); each band:
|
|
4.82E-02 3.69E-02 3.24E-02 4.10E-02 4.30E-02 5.05E-02 5.18E-02 9.71E-02
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.2500 1 9.70646E-02 kpt; spin; max resid(k); each band:
|
|
4.82E-02 3.69E-02 3.24E-02 4.10E-02 4.30E-02 5.05E-02 5.18E-02 9.71E-02
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.2500 1 7.28940E-02 kpt; spin; max resid(k); each band:
|
|
4.10E-02 3.70E-02 2.92E-02 4.82E-02 5.71E-02 4.40E-02 5.22E-02 7.29E-02
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.2500 1 7.28940E-02 kpt; spin; max resid(k); each band:
|
|
4.10E-02 3.70E-02 2.92E-02 4.82E-02 5.71E-02 4.40E-02 5.22E-02 7.29E-02
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 0.5000 1 8.46501E-02 kpt; spin; max resid(k); each band:
|
|
4.65E-02 4.65E-02 8.47E-02 8.47E-02 6.59E-02 6.59E-02 6.59E-02 6.59E-02
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 0.5000 1 6.01691E-02 kpt; spin; max resid(k); each band:
|
|
4.06E-02 4.06E-02 4.30E-02 4.30E-02 4.68E-02 4.68E-02 6.02E-02 6.02E-02
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.0000 0.5000 1 7.33798E-02 kpt; spin; max resid(k); each band:
|
|
3.18E-02 3.18E-02 5.47E-02 5.47E-02 3.41E-02 3.41E-02 7.34E-02 7.34E-02
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.0000 0.5000 1 6.01691E-02 kpt; spin; max resid(k); each band:
|
|
4.06E-02 4.06E-02 4.30E-02 4.30E-02 4.68E-02 4.68E-02 6.02E-02 6.02E-02
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.2500 0.5000 1 6.01691E-02 kpt; spin; max resid(k); each band:
|
|
4.06E-02 4.06E-02 4.30E-02 4.30E-02 4.68E-02 4.68E-02 6.02E-02 6.02E-02
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.2500 0.5000 1 8.88203E-02 kpt; spin; max resid(k); each band:
|
|
3.87E-02 3.87E-02 3.01E-02 3.01E-02 6.76E-02 6.76E-02 8.88E-02 8.88E-02
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.2500 0.5000 1 8.88203E-02 kpt; spin; max resid(k); each band:
|
|
3.87E-02 3.87E-02 3.01E-02 3.01E-02 6.76E-02 6.76E-02 8.88E-02 8.88E-02
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.2500 0.5000 1 6.01691E-02 kpt; spin; max resid(k); each band:
|
|
4.06E-02 4.06E-02 4.30E-02 4.30E-02 4.68E-02 4.68E-02 6.02E-02 6.02E-02
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.5000 0.5000 1 7.33798E-02 kpt; spin; max resid(k); each band:
|
|
3.18E-02 3.18E-02 5.47E-02 5.47E-02 3.41E-02 3.41E-02 7.34E-02 7.34E-02
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.5000 0.5000 1 8.88203E-02 kpt; spin; max resid(k); each band:
|
|
3.87E-02 3.87E-02 3.01E-02 3.01E-02 6.76E-02 6.76E-02 8.88E-02 8.88E-02
|
|
-1.00E-01-1.00E-01
|
|
0.5000 0.5000 0.5000 1 7.33798E-02 kpt; spin; max resid(k); each band:
|
|
3.18E-02 3.18E-02 5.47E-02 5.47E-02 3.41E-02 3.41E-02 7.34E-02 7.34E-02
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 0.5000 0.5000 1 8.88203E-02 kpt; spin; max resid(k); each band:
|
|
3.87E-02 3.87E-02 3.01E-02 3.01E-02 6.76E-02 6.76E-02 8.88E-02 8.88E-02
|
|
-1.00E-01-1.00E-01
|
|
0.0000 -0.2500 0.5000 1 6.01691E-02 kpt; spin; max resid(k); each band:
|
|
4.06E-02 4.06E-02 4.30E-02 4.30E-02 4.68E-02 4.68E-02 6.02E-02 6.02E-02
|
|
-1.00E-01-1.00E-01
|
|
0.2500 -0.2500 0.5000 1 6.01691E-02 kpt; spin; max resid(k); each band:
|
|
4.06E-02 4.06E-02 4.30E-02 4.30E-02 4.68E-02 4.68E-02 6.02E-02 6.02E-02
|
|
-1.00E-01-1.00E-01
|
|
0.5000 -0.2500 0.5000 1 8.88203E-02 kpt; spin; max resid(k); each band:
|
|
3.87E-02 3.87E-02 3.01E-02 3.01E-02 6.76E-02 6.76E-02 8.88E-02 8.88E-02
|
|
-1.00E-01-1.00E-01
|
|
-0.2500 -0.2500 0.5000 1 8.88203E-02 kpt; spin; max resid(k); each band:
|
|
3.87E-02 3.87E-02 3.01E-02 3.01E-02 6.76E-02 6.76E-02 8.88E-02 8.88E-02
|
|
-1.00E-01-1.00E-01
|
|
0.0000 0.0000 -0.2500 1 1.24869E-01 kpt; spin; max resid(k); each band:
|
|
5.13E-02 3.66E-02 5.31E-02 1.25E-01 4.86E-02 4.86E-02 9.53E-02 9.53E-02
|
|
-1.00E-01-1.00E-01
|
|
0.2500 0.0000 -0.2500 1 9.70646E-02 kpt; spin; max resid(k); each band:
|
|
4.82E-02 3.69E-02 3.24E-02 4.10E-02 4.30E-02 5.05E-02 5.18E-02 9.71E-02
|
|
-1.00E-01-1.00E-01
|
|
outwf : prtvol=0 or 1, do not print more k-points.
|
|
|
|
dfpt_looppert : ek2= 8.0569393989E+00
|
|
f-sum rule ratio= 2.4533937533E+00
|
|
prteigrs : about to open file t90_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 0.00000
|
|
kpt# 2, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 3, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000
|
|
kpt# 4, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.0000 (reduced coord)
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 5, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.0000 (reduced coord)
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 6, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.0000 (reduced coord)
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 7, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.0000 (reduced coord)
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 8, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.0000 (reduced coord)
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 9, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.0000 (reduced coord)
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 10, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.0000 (reduced coord)
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 11, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.0000 (reduced coord)
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 12, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 13, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 14, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.0000 (reduced coord)
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 15, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 16, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 17, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.2500 (reduced coord)
|
|
0.14075 -0.37768 0.54438 -0.60336 0.03675 0.03675 -0.07468 -0.07468
|
|
0.00650 0.00240
|
|
kpt# 18, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.2500 (reduced coord)
|
|
0.13449 -0.35838 0.42531 0.17925 -0.25282 -0.07417 0.07202 -0.19324
|
|
-0.25913 -0.06437
|
|
kpt# 19, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.2500 (reduced coord)
|
|
0.10690 0.12624 -0.30604 -0.31718 0.32552 0.42001 0.06641 -0.15140
|
|
-0.36901 0.24143
|
|
kpt# 20, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.2500 (reduced coord)
|
|
0.13449 -0.35838 0.42531 0.17925 -0.25282 -0.07417 0.07202 -0.19324
|
|
-0.25913 -0.06437
|
|
kpt# 21, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.2500 (reduced coord)
|
|
0.13449 -0.35838 0.42531 0.17925 -0.25282 -0.07417 0.07202 -0.19324
|
|
-0.25913 -0.06437
|
|
kpt# 22, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.12305 -0.29317 0.09617 0.08440 -0.19751 -0.25703 0.42798 0.46785
|
|
0.38802 -0.51724
|
|
kpt# 23, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.2500 (reduced coord)
|
|
0.12305 -0.29317 0.09617 0.08440 -0.19751 -0.25703 0.42798 0.46785
|
|
0.38802 -0.51724
|
|
kpt# 24, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
0.13449 -0.35838 0.42531 0.17925 -0.25282 -0.07417 0.07202 -0.19324
|
|
-0.25913 -0.06437
|
|
kpt# 25, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.2500 (reduced coord)
|
|
0.10690 0.12624 -0.30604 -0.31718 0.32552 0.42001 0.06641 -0.15140
|
|
-0.36901 0.24143
|
|
kpt# 26, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.2500 (reduced coord)
|
|
0.12305 -0.29317 0.09617 0.08440 -0.19751 -0.25703 0.42798 0.46785
|
|
0.38802 -0.51724
|
|
kpt# 27, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.2500 (reduced coord)
|
|
0.10690 0.12624 -0.30604 -0.31718 0.32552 0.42001 0.06641 -0.15140
|
|
-0.36901 0.24143
|
|
kpt# 28, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.2500 (reduced coord)
|
|
0.12305 -0.29317 0.09617 0.08440 -0.19751 -0.25703 0.42798 0.46785
|
|
0.38802 -0.51724
|
|
kpt# 29, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.2500 (reduced coord)
|
|
0.13449 -0.35838 0.42531 0.17925 -0.25282 -0.07417 0.07202 -0.19324
|
|
-0.25913 -0.06437
|
|
kpt# 30, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
0.13449 -0.35838 0.42531 0.17925 -0.25282 -0.07417 0.07202 -0.19324
|
|
-0.25913 -0.06437
|
|
kpt# 31, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.2500 (reduced coord)
|
|
0.12305 -0.29317 0.09617 0.08440 -0.19751 -0.25703 0.42798 0.46785
|
|
0.38802 -0.51724
|
|
kpt# 32, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
0.12305 -0.29317 0.09617 0.08440 -0.19751 -0.25703 0.42798 0.46785
|
|
0.38802 -0.51724
|
|
kpt# 33, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 34, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 35, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 36, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.5000 (reduced coord)
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 37, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 38, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 39, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.5000 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 40, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.5000 (reduced coord)
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 41, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 42, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.5000 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 43, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 44, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 45, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 46, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 47, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.5000 (reduced coord)
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000
|
|
kpt# 48, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.5000 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000
|
|
kpt# 49, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
|
|
-0.14075 0.37768 -0.54438 0.60336 -0.03675 -0.03675 0.07468 0.07468
|
|
-0.00650 -0.00240
|
|
kpt# 50, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 -0.2500 (reduced coord)
|
|
-0.13449 0.35838 -0.42531 -0.17925 0.25282 0.07417 -0.07202 0.19324
|
|
0.25913 0.06437
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Eight components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 5.10362707E-01 eigvalue= 4.96126254E-02 local= -8.55691858E-02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -1.97668448E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 9.52683215E+00 enl0= -5.10862268E-02 enl1= -1.33459339E-01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -9.95015207E+00
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.9950152065E+01 Ha. Also 2DEtotal= -0.270757407314E+03 eV
|
|
( non-var. 2DEtotal : -9.9501520653E+00 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
respfn : d/dk was computed, but no 2DTE, so no DDB output.
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 5.5762038729E+00 5.5762038729E+00 8.8543117956E+00 Bohr
|
|
amu 4.78800000E+01
|
|
ecut 4.00000000E+00 Hartree
|
|
etotal1 -6.9237355201E+00
|
|
etotal2 2.6413423219E+01
|
|
etotal3 2.0848576179E+01
|
|
etotal4 2.2113442116E+01
|
|
etotal5 2.2052222405E+01
|
|
etotal6 -1.0018662709E+01
|
|
etotal7 -6.9237355201E+00
|
|
etotal12 -9.9501520653E+00
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart7 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
getwfk1 0
|
|
getwfk2 1
|
|
getwfk3 1
|
|
getwfk4 1
|
|
getwfk5 1
|
|
getwfk6 1
|
|
getwfk7 1
|
|
getwfk8 7
|
|
getwfk9 7
|
|
getwfk10 7
|
|
getwfk11 7
|
|
getwfk12 7
|
|
get1den1 0
|
|
get1den2 0
|
|
get1den3 0
|
|
get1den4 0
|
|
get1den5 0
|
|
get1den6 0
|
|
get1den7 0
|
|
get1den8 2
|
|
get1den9 3
|
|
get1den10 4
|
|
get1den11 5
|
|
get1den12 6
|
|
iscf1 7
|
|
iscf2 7
|
|
iscf3 7
|
|
iscf4 7
|
|
iscf5 7
|
|
iscf6 -3
|
|
iscf7 7
|
|
iscf8 -2
|
|
iscf9 -2
|
|
iscf10 -2
|
|
iscf11 -2
|
|
iscf12 -3
|
|
istwfk1 2 0 3 0 0 0 0 0 4 0
|
|
5 0
|
|
istwfk2 1 0 1 0 0 0 0 0 1 0
|
|
1 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 1 0 0 0 0 0
|
|
1 0 1 0 0 0 0 0 0 0
|
|
istwfk3 1 0 1 0 0 0 0 0 1 0
|
|
1 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 1 0 0 0 0 0
|
|
1 0 1 0 0 0 0 0 0 0
|
|
istwfk4 1 0 1 0 0 0 0 0 1 0
|
|
1 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 1 0 0 0 0 0
|
|
1 0 1 0 0 0 0 0 0 0
|
|
istwfk5 1 0 1 0 0 0 0 0 1 0
|
|
1 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 1 0 0 0 0 0
|
|
1 0 1 0 0 0 0 0 0 0
|
|
istwfk6 1 0 1 0 0 0 0 0 1 0
|
|
1 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 1 0 0 0 0 0
|
|
1 0 1 0 0 0 0 0 0 0
|
|
istwfk7 2 0 3 0 0 0 0 0 6 0
|
|
7 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 4 0 5 0 0 0 0 0
|
|
8 0 9 0 0 0 0 0 0 0
|
|
istwfk8 1 0 1 0 0 0 0 0 1 0
|
|
1 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 1 0 0 0 0 0
|
|
1 0 1 0 0 0 0 0 0 0
|
|
istwfk9 1 0 1 0 0 0 0 0 1 0
|
|
1 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 1 0 0 0 0 0
|
|
1 0 1 0 0 0 0 0 0 0
|
|
istwfk10 1 0 1 0 0 0 0 0 1 0
|
|
1 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 1 0 0 0 0 0
|
|
1 0 1 0 0 0 0 0 0 0
|
|
istwfk11 1 0 1 0 0 0 0 0 1 0
|
|
1 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 1 0 0 0 0 0
|
|
1 0 1 0 0 0 0 0 0 0
|
|
istwfk12 1 0 1 0 0 0 0 0 1 0
|
|
1 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 1 0 0 0 0 0
|
|
1 0 1 0 0 0 0 0 0 0
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
jdtset 1 2 3 4 5 6 7 8 9 10
|
|
11 12
|
|
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
kpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
kpt8 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
kpt9 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
kpt10 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
kpt11 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
kpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
kptopt1 1
|
|
kptopt2 3
|
|
kptopt3 3
|
|
kptopt4 3
|
|
kptopt5 3
|
|
kptopt6 3
|
|
kptopt7 3
|
|
kptopt8 3
|
|
kptopt9 3
|
|
kptopt10 3
|
|
kptopt11 3
|
|
kptopt12 3
|
|
kptrlatt 4 0 0 0 4 0 0 0 4
|
|
kptrlen 2.23048155E+01
|
|
P mkmem1 12
|
|
P mkmem2 64
|
|
P mkmem3 64
|
|
P mkmem4 64
|
|
P mkmem5 64
|
|
P mkmem6 64
|
|
P mkmem7 64
|
|
P mkmem8 64
|
|
P mkmem9 64
|
|
P mkmem10 64
|
|
P mkmem11 64
|
|
P mkmem12 64
|
|
P mkqmem1 12
|
|
P mkqmem2 64
|
|
P mkqmem3 64
|
|
P mkqmem4 64
|
|
P mkqmem5 64
|
|
P mkqmem6 64
|
|
P mkqmem7 64
|
|
P mkqmem8 64
|
|
P mkqmem9 64
|
|
P mkqmem10 64
|
|
P mkqmem11 64
|
|
P mkqmem12 64
|
|
P mk1mem1 12
|
|
P mk1mem2 64
|
|
P mk1mem3 64
|
|
P mk1mem4 64
|
|
P mk1mem5 64
|
|
P mk1mem6 64
|
|
P mk1mem7 64
|
|
P mk1mem8 64
|
|
P mk1mem9 64
|
|
P mk1mem10 64
|
|
P mk1mem11 64
|
|
P mk1mem12 64
|
|
natom 2
|
|
nband1 10
|
|
nband2 10
|
|
nband3 10
|
|
nband4 10
|
|
nband5 10
|
|
nband6 10
|
|
nband7 10
|
|
nband8 10
|
|
nband9 10
|
|
nband10 10
|
|
nband11 10
|
|
nband12 10
|
|
nbdbuf 2
|
|
ndtset 12
|
|
ngfft 10 10 16
|
|
nkpt1 12
|
|
nkpt2 64
|
|
nkpt3 64
|
|
nkpt4 64
|
|
nkpt5 64
|
|
nkpt6 64
|
|
nkpt7 64
|
|
nkpt8 64
|
|
nkpt9 64
|
|
nkpt10 64
|
|
nkpt11 64
|
|
nkpt12 64
|
|
nline1 8
|
|
nline2 8
|
|
nline3 8
|
|
nline4 8
|
|
nline5 8
|
|
nline6 8
|
|
nline7 1
|
|
nline8 1
|
|
nline9 1
|
|
nline10 1
|
|
nline11 1
|
|
nline12 1
|
|
nqpt1 0
|
|
nqpt2 1
|
|
nqpt3 1
|
|
nqpt4 1
|
|
nqpt5 1
|
|
nqpt6 1
|
|
nqpt7 0
|
|
nqpt8 1
|
|
nqpt9 1
|
|
nqpt10 1
|
|
nqpt11 1
|
|
nqpt12 1
|
|
nstep1 100
|
|
nstep2 100
|
|
nstep3 100
|
|
nstep4 100
|
|
nstep5 100
|
|
nstep6 100
|
|
nstep7 1
|
|
nstep8 1
|
|
nstep9 1
|
|
nstep10 1
|
|
nstep11 1
|
|
nstep12 1
|
|
nsym 24
|
|
ntypat 1
|
|
occ1 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.644013
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
occ2 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.644013
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.644013
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.644013
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
prtocc : prtvol=0, do not print more k-points.
|
|
occ3 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.644013
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.644013
|
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
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0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.644013
|
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
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0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
|
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2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
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0.000000 0.000000 0.000000 0.000000
|
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2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
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0.000000 0.000000 0.000000 0.000000
|
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2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
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0.000000 0.000000 0.000000 0.000000
|
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2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
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2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
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0.000000 0.000000 0.000000 0.000000
|
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
prtocc : prtvol=0, do not print more k-points.
|
|
occ4 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.644013
|
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0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.644013
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.644013
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
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0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
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0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
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0.000000 0.000000 0.000000 0.000000
|
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2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
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0.000000 0.000000 0.000000 0.000000
|
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2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
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0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
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0.000000 0.000000 0.000000 0.000000
|
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2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
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0.000000 0.000000 0.000000 0.000000
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|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
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0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
prtocc : prtvol=0, do not print more k-points.
|
|
occ5 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.644013
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.644013
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.644013
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
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0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
prtocc : prtvol=0, do not print more k-points.
|
|
occ6 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.644013
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.644013
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.644013
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922330 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
prtocc : prtvol=0, do not print more k-points.
|
|
occ7 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.644027
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.644027
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.644027
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922327 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922327 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922327 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922327 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922327 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922327 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
prtocc : prtvol=0, do not print more k-points.
|
|
occ12 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.644027
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.644027
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.644027
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922327 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922327 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922327 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922327 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922327 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.922327 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
prtocc : prtvol=0, do not print more k-points.
|
|
occopt 7
|
|
optdriver1 0
|
|
optdriver2 1
|
|
optdriver3 1
|
|
optdriver4 1
|
|
optdriver5 1
|
|
optdriver6 1
|
|
optdriver7 0
|
|
optdriver8 1
|
|
optdriver9 1
|
|
optdriver10 1
|
|
optdriver11 1
|
|
optdriver12 1
|
|
prepgkk 1
|
|
prtgkk1 0
|
|
prtgkk2 0
|
|
prtgkk3 0
|
|
prtgkk4 0
|
|
prtgkk5 0
|
|
prtgkk6 0
|
|
prtgkk7 0
|
|
prtgkk8 1
|
|
prtgkk9 1
|
|
prtgkk10 1
|
|
prtgkk11 1
|
|
prtgkk12 1
|
|
prtwf1 1
|
|
prtwf2 0
|
|
prtwf3 0
|
|
prtwf4 0
|
|
prtwf5 0
|
|
prtwf6 0
|
|
prtwf7 1
|
|
prtwf8 0
|
|
prtwf9 0
|
|
prtwf10 0
|
|
prtwf11 0
|
|
prtwf12 0
|
|
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt3 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
qpt4 0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
qpt5 5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
qpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt8 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt9 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
qpt10 0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
qpt11 5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
qpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
rfelfd1 0
|
|
rfelfd2 0
|
|
rfelfd3 0
|
|
rfelfd4 0
|
|
rfelfd5 0
|
|
rfelfd6 2
|
|
rfelfd7 0
|
|
rfelfd8 0
|
|
rfelfd9 0
|
|
rfelfd10 0
|
|
rfelfd11 0
|
|
rfelfd12 2
|
|
rfphon1 0
|
|
rfphon2 1
|
|
rfphon3 1
|
|
rfphon4 1
|
|
rfphon5 1
|
|
rfphon6 0
|
|
rfphon7 0
|
|
rfphon8 1
|
|
rfphon9 1
|
|
rfphon10 1
|
|
rfphon11 1
|
|
rfphon12 0
|
|
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
spgroup 194
|
|
strten1 -3.5695747658E-03 -3.5695747658E-03 -4.1277013683E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten7 -3.5695743594E-03 -3.5695743594E-03 -4.1277025781E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1
|
|
-1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
|
|
0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1
|
|
-1 -1 0 0 1 0 0 0 1 1 1 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
|
|
-1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1
|
|
1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1
|
|
0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1
|
|
1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
|
|
tnons 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000
|
|
0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000
|
|
0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000
|
|
0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000
|
|
0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000
|
|
0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000
|
|
0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000
|
|
tolvrs1 0.00000000E+00
|
|
tolvrs2 1.00000000E-08
|
|
tolvrs3 1.00000000E-08
|
|
tolvrs4 1.00000000E-08
|
|
tolvrs5 1.00000000E-08
|
|
tolvrs6 0.00000000E+00
|
|
tolvrs7 0.00000000E+00
|
|
tolvrs8 0.00000000E+00
|
|
tolvrs9 0.00000000E+00
|
|
tolvrs10 0.00000000E+00
|
|
tolvrs11 0.00000000E+00
|
|
tolvrs12 0.00000000E+00
|
|
tolwfr1 1.00000000E-14
|
|
tolwfr2 0.00000000E+00
|
|
tolwfr3 0.00000000E+00
|
|
tolwfr4 0.00000000E+00
|
|
tolwfr5 0.00000000E+00
|
|
tolwfr6 1.00000000E-14
|
|
tolwfr7 1.00000000E-14
|
|
tolwfr8 1.00000000E-14
|
|
tolwfr9 1.00000000E-14
|
|
tolwfr10 1.00000000E-14
|
|
tolwfr11 1.00000000E-14
|
|
tolwfr12 1.00000000E-14
|
|
tsmear 1.00000000E-03 Hartree
|
|
typat 1 1
|
|
wtk1 0.01563 0.09375 0.04688 0.09375 0.03125 0.18750
|
|
0.09375 0.18750 0.01563 0.09375 0.04688 0.09375
|
|
wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk4 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk5 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk6 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk7 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk8 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk9 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk10 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk11 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk12 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
outvars : Printing only first 50 k-points.
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1345584130E-16 1.7036451743E+00 2.3427500000E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.1592635347E-15 3.2194228071E+00 4.4271558978E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.3333333333E-01 6.6666666667E-01 5.0000000000E-01
|
|
znucl 22.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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] 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.
|
|
|
|
[2] 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.
|
|
|
|
[3] ABINIT : First-principles approach of materials and nanosystem properties.
|
|
X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
Comment : the third 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/about/ABINIT_CPC_v10.pdf .
|
|
The licence allows the authors to put it on the Web.
|
|
|
|
[4] A brief introduction to the ABINIT software package.
|
|
X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
|
|
M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
|
|
L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
|
|
Z. Kristallogr. 220, 558-562 (2005).
|
|
Comment : the second generic paper describing the ABINIT project. Note that this paper
|
|
should be cited especially if you are using the GW part of ABINIT, as several authors
|
|
of this part are not in the list of authors of the first or third paper.
|
|
The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf.
|
|
Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
|
|
the licence allows the authors to put it on the Web).
|
|
|
|
|
|
And optionally :
|
|
|
|
[5] First-principles computation of material properties : the ABINIT software project.
|
|
X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic,
|
|
M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan.
|
|
Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7
|
|
Comment : the original paper describing the ABINIT project.
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 41.0 wall= 41.5
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 2119 WARNINGs and 0 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 41.0 wall= 41.5
|