mirror of https://github.com/abinit/abinit.git
3282 lines
152 KiB
Plaintext
3282 lines
152 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h11 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t50-t51-t52-t53/t50.abi
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- output file -> t50.abo
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- root for input files -> t50i
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- root for output files -> t50o
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DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 8
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mpw = 47 nfft = 1000 nkpt = 8
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================================================================================
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P This job should need less than 0.716 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2 (RF).
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intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
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mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 1
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 8
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- mkqmem = 8 mk1mem = 8 mpw = 47
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nfft = 1000 nkpt = 8
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================================================================================
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P This job should need less than 0.688 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3 (RF).
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intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
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mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 1
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 8
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- mkqmem = 8 mk1mem = 8 mpw = 47
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nfft = 1000 nkpt = 8
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================================================================================
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P This job should need less than 0.744 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 4 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4 (RF).
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intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
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mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 1
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 8
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- mkqmem = 8 mk1mem = 8 mpw = 47
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nfft = 1000 nkpt = 8
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================================================================================
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P This job should need less than 0.744 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 5 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 5 (RF).
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intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
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mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 1
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 8
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- mkqmem = 8 mk1mem = 8 mpw = 47
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nfft = 1000 nkpt = 8
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================================================================================
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P This job should need less than 0.744 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 6 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 6 (RF).
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intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
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mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 1
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 8
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- mkqmem = 8 mk1mem = 8 mpw = 47
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nfft = 1000 nkpt = 8
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================================================================================
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P This job should need less than 0.744 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 7 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 7 (RF).
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intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
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mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 1
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 8
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- mkqmem = 8 mk1mem = 8 mpw = 47
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nfft = 1000 nkpt = 8
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================================================================================
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P This job should need less than 0.744 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 8 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 8 (RF).
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intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
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mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 1
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 8
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- mkqmem = 8 mk1mem = 8 mpw = 47
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nfft = 1000 nkpt = 8
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================================================================================
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P This job should need less than 0.744 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 9 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 9 (RF).
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intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
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mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 1
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 8
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- mkqmem = 8 mk1mem = 8 mpw = 47
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nfft = 1000 nkpt = 8
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================================================================================
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P This job should need less than 0.744 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.010 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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- iomode0 = 0 , fftalg0 =512 , 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 4.3000000000E+00 4.3000000000E+00 4.3000000000E+00 Bohr
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amu 4.00260200E+00
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bdeigrf 4
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diemac 2.00000000E+00
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ecut 8.00000000E+00 Hartree
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- fftalg 512
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getgam_eig2nkq1 0
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getgam_eig2nkq2 2
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getgam_eig2nkq3 2
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getgam_eig2nkq4 2
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getgam_eig2nkq5 2
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getgam_eig2nkq6 2
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getgam_eig2nkq7 2
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getgam_eig2nkq8 2
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getgam_eig2nkq9 2
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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 1
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getwfk9 1
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ieig2rf1 0
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ieig2rf2 1
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ieig2rf3 1
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ieig2rf4 1
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ieig2rf5 1
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ieig2rf6 1
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ieig2rf7 1
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ieig2rf8 1
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ieig2rf9 1
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jdtset 1 2 3 4 5 6 7 8 9
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kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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2.50000000E-01 2.50000000E-01 -2.50000000E-01
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-2.50000000E-01 2.50000000E-01 -2.50000000E-01
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2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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kptopt 3
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kptrlatt 2 0 0 0 2 0 0 0 2
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kptrlen 7.44781847E+00
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P mkmem 8
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P mkqmem 8
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P mk1mem 8
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natom 1
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nband 4
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ndtset 9
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ngfft 10 10 10
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nkpt 8
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nqpt1 0
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nqpt2 1
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nqpt3 1
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nqpt4 1
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nqpt5 1
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nqpt6 1
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nqpt7 1
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nqpt8 1
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nqpt9 1
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nstep 40
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nsym 1
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ntypat 1
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occ 2.000000 0.000000 0.000000 0.000000
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optdriver1 0
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optdriver2 1
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optdriver3 1
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optdriver4 1
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optdriver5 1
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optdriver6 1
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optdriver7 1
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optdriver8 1
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optdriver9 1
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prtpot1 0
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prtpot2 1
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prtpot3 1
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prtpot4 1
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prtpot5 1
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prtpot6 1
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prtpot7 1
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prtpot8 1
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prtpot9 1
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qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt3 5.00000000E-01 0.00000000E+00 0.00000000E+00
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qpt4 0.00000000E+00 5.00000000E-01 0.00000000E+00
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qpt5 5.00000000E-01 5.00000000E-01 0.00000000E+00
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qpt6 0.00000000E+00 0.00000000E+00 5.00000000E-01
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qpt7 5.00000000E-01 0.00000000E+00 5.00000000E-01
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qpt8 0.00000000E+00 5.00000000E-01 5.00000000E-01
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qpt9 5.00000000E-01 5.00000000E-01 5.00000000E-01
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rfphon1 0
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rfphon2 1
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rfphon3 1
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rfphon4 1
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rfphon5 1
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rfphon6 1
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rfphon7 1
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rfphon8 1
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rfphon9 1
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rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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smdelta1 0
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smdelta2 1
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smdelta3 1
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smdelta4 1
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smdelta5 1
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smdelta6 1
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smdelta7 1
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smdelta8 1
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smdelta9 1
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spgroup 1
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tolvrs1 1.00000000E-18
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tolvrs2 1.00000000E-08
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tolvrs3 1.00000000E-08
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tolvrs4 1.00000000E-08
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tolvrs5 1.00000000E-08
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tolvrs6 1.00000000E-08
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tolvrs7 1.00000000E-08
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tolvrs8 1.00000000E-08
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tolvrs9 1.00000000E-08
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typat 1
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wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
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0.12500 0.12500
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znucl 2.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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chkinp: Checking input parameters for consistency, jdtset= 3.
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chkinp: Checking input parameters for consistency, jdtset= 4.
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chkinp: Checking input parameters for consistency, jdtset= 5.
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chkinp: Checking input parameters for consistency, jdtset= 6.
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chkinp: Checking input parameters for consistency, jdtset= 7.
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chkinp: Checking input parameters for consistency, jdtset= 8.
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chkinp: Checking input parameters for consistency, jdtset= 9.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 1, nkpt: 8, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 47, }
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cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
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electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
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...
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Exchange-correlation functional for the present dataset will be:
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LDA: new Teter (4/93) with spin-polarized option - ixc=1
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Citation for XC functional:
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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):
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R(1)= -2.1500000 2.1500000 2.1500000 G(1)= 0.0000000 0.2325581 0.2325581
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R(2)= 2.1500000 -2.1500000 2.1500000 G(2)= 0.2325581 0.0000000 0.2325581
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R(3)= 2.1500000 2.1500000 -2.1500000 G(3)= 0.2325581 0.2325581 0.0000000
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Unit cell volume ucvol= 3.9753500E+01 bohr^3
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Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
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ecut(hartree)= 8.000 => boxcut(ratio)= 2.13006
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.fakesmooth
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.fakesmooth
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- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
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- 2.00000 2.00000 960508 znucl, zion, pspdat
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2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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rloc= 0.5000000
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cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
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rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
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rrp= 0.0000000; h1p= 0.0000000
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- Local part computed in reciprocal space.
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pspatm : COMMENT -
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the projectors are not normalized,
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so that the KB energies are not consistent with
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definition in PRB44, 8503 (1991).
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However, this does not influence the results obtained hereafter.
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pspatm : epsatm= 3.14159265
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--- l ekb(1:nproj) -->
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pspatm: atomic psp has been read and splines computed
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6.28318531E+00 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 46.250 46.231
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 1, }
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solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
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tolerances: {tolvrs: 1.00E-18, }
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...
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iter Etot(hartree) deltaE(h) residm vres2
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ETOT 1 -1.6267491326794 -1.627E+00 2.428E-04 5.240E+00
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ETOT 2 -1.6363861040561 -9.637E-03 1.388E-09 8.147E-03
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ETOT 3 -1.6363976072540 -1.150E-05 3.873E-06 1.864E-05
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ETOT 4 -1.6363976145895 -7.336E-09 2.611E-10 8.217E-09
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ETOT 5 -1.6363976146008 -1.125E-11 3.637E-12 1.108E-11
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ETOT 6 -1.6363976146008 -2.087E-14 6.224E-15 5.837E-15
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ETOT 7 -1.6363976146008 -2.220E-16 3.599E-18 5.261E-18
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ETOT 8 -1.6363976146008 -1.554E-15 3.463E-21 5.378E-21
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At SCF step 8 vres2 = 5.38E-21 < tolvrs= 1.00E-18 =>converged.
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|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.61395454E-03 sigma(3 2)= 2.70299674E-13
|
|
sigma(2 2)= -1.61395454E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.61395454E-03 sigma(2 1)= -2.70292708E-13
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ -2.1500000, 2.1500000, 2.1500000, ]
|
|
- [ 2.1500000, -2.1500000, 2.1500000, ]
|
|
- [ 2.1500000, 2.1500000, -2.1500000, ]
|
|
lattice_lengths: [ 3.72391, 3.72391, 3.72391, ]
|
|
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.9753500E+01
|
|
convergence: {deltae: -1.554E-15, res2: 5.378E-21, residm: 3.463E-21, diffor: null, }
|
|
etotal : -1.63639761E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 9.74722111E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.61395454E-03, -2.70292708E-13, 0.00000000E+00, ]
|
|
- [ -2.70292708E-13, -1.61395454E-03, 2.70299674E-13, ]
|
|
- [ 0.00000000E+00, 2.70299674E-13, -1.61395454E-03, ]
|
|
pressure_GPa: 4.7484E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.87960501
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 12.991E-22; max= 34.629E-22
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 3.0520E-15; max dE/dt= 3.7705E-15; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 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
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 4.300000000000 4.300000000000 4.300000000000 bohr
|
|
= 2.275461996937 2.275461996937 2.275461996937 angstroms
|
|
prteigrs : about to open file t50o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.09747 Average Vxc (hartree)= -0.40410
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.09747 0.46242 0.46242 0.46242
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.50484580615259E-01
|
|
hartree : 6.68269809427300E-02
|
|
xc : -6.91334105466807E-01
|
|
Ewald energy : -1.69266672070162E+00
|
|
psp_core : 1.58053638225052E-01
|
|
local_psp : -4.27761988215410E-01
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -1.63639761460080E+00
|
|
total_energy_eV : -4.45286436384906E+01
|
|
band_energy : -2.46330520968576E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.61395454E-03 sigma(3 2)= 2.70299674E-13
|
|
sigma(2 2)= -1.61395454E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.61395454E-03 sigma(2 1)= -2.70292708E-13
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.7484E+01 GPa]
|
|
- sigma(1 1)= -4.74841741E+01 sigma(3 2)= 7.95248964E-09
|
|
- sigma(2 2)= -4.74841741E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.74841741E+01 sigma(2 1)= -7.95228467E-09
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 1, nkpt: 8, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 47, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 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)= -2.1500000 2.1500000 2.1500000 G(1)= 0.0000000 0.2325581 0.2325581
|
|
R(2)= 2.1500000 -2.1500000 2.1500000 G(2)= 0.2325581 0.0000000 0.2325581
|
|
R(3)= 2.1500000 2.1500000 -2.1500000 G(3)= 0.2325581 0.2325581 0.0000000
|
|
Unit cell volume ucvol= 3.9753500E+01 bohr^3
|
|
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.13006
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> 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.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 9.28397649302983E-02 -9.246E+00 3.161E-02 2.115E+01
|
|
ETOT 2 2.56988810551917E-05 -9.281E-02 2.441E-04 1.063E-02
|
|
ETOT 3 3.77714570731769E-08 -2.566E-05 1.501E-07 3.143E-05
|
|
ETOT 4 1.31423938398711E-09 -3.646E-08 2.871E-10 6.705E-09
|
|
|
|
At SCF step 4 vres2 = 6.71E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.298E-11; max= 28.711E-11
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.93665647E+00 eigvalue= 9.95238844E-02 local= -8.17227073E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.86775476E+01 Hartree= 2.75550424E+00 xc= -1.90963032E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 5.27394671E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -9.33877365E+00
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 9.33877365E+00 fr.nonlo= 0.00000000E+00 Ewald= 0.00000000E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1314239384E-08 Ha. Also 2DEtotal= 0.357622723616E-07 eV
|
|
(2DErelax= -9.3387736467E+00 Ha. 2DEnonrelax= 9.3387736480E+00 Ha)
|
|
( non-var. 2DEtotal : -1.3413855271E-07 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 9.28397649316643E-02 -9.246E+00 3.161E-02 2.115E+01
|
|
ETOT 2 2.56988811173642E-05 -9.281E-02 2.441E-04 1.063E-02
|
|
ETOT 3 3.77715050348115E-08 -2.566E-05 1.501E-07 3.143E-05
|
|
ETOT 4 1.31426958205338E-09 -3.646E-08 2.731E-10 6.705E-09
|
|
|
|
At SCF step 4 vres2 = 6.71E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.424E-11; max= 27.312E-11
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.93665647E+00 eigvalue= 9.95238844E-02 local= -8.17227073E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.86775476E+01 Hartree= 2.75550425E+00 xc= -1.90963032E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 5.27394671E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -9.33877365E+00
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 9.33877365E+00 fr.nonlo= 0.00000000E+00 Ewald= 0.00000000E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1314269582E-08 Ha. Also 2DEtotal= 0.357630940928E-07 eV
|
|
(2DErelax= -9.3387736468E+00 Ha. 2DEnonrelax= 9.3387736481E+00 Ha)
|
|
( non-var. 2DEtotal : -1.3413851185E-07 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 9.28397649331423E-02 -9.246E+00 3.161E-02 2.115E+01
|
|
ETOT 2 2.56988813216452E-05 -9.281E-02 2.441E-04 1.063E-02
|
|
ETOT 3 3.77717022104207E-08 -2.566E-05 1.501E-07 3.143E-05
|
|
ETOT 4 1.31447031037624E-09 -3.646E-08 2.841E-10 6.705E-09
|
|
|
|
At SCF step 4 vres2 = 6.71E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.308E-11; max= 28.415E-11
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.93665647E+00 eigvalue= 9.95238844E-02 local= -8.17227073E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.86775476E+01 Hartree= 2.75550425E+00 xc= -1.90963032E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 5.27394671E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -9.33877365E+00
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 9.33877365E+00 fr.nonlo= 0.00000000E+00 Ewald= 0.00000000E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1314470310E-08 Ha. Also 2DEtotal= 0.357685561882E-07 eV
|
|
(2DErelax= -9.3387736469E+00 Ha. 2DEnonrelax= 9.3387736482E+00 Ha)
|
|
( non-var. 2DEtotal : -1.3413830935E-07 Ha)
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGR2D, in Ha unit.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -3.9942356688E+00 0.0000000000E+00
|
|
1 1 2 1 1.3314118896E+00 0.0000000000E+00
|
|
1 1 3 1 1.3314118896E+00 0.0000000000E+00
|
|
2 1 1 1 1.3314118896E+00 0.0000000000E+00
|
|
2 1 2 1 -3.9942356689E+00 0.0000000000E+00
|
|
2 1 3 1 1.3314118896E+00 0.0000000000E+00
|
|
3 1 1 1 1.3314118896E+00 0.0000000000E+00
|
|
3 1 2 1 1.3314118896E+00 0.0000000000E+00
|
|
3 1 3 1 -3.9942356689E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 -0.0000001341 0.0000000000
|
|
1 1 2 1 0.0000000447 0.0000000000
|
|
1 1 3 1 0.0000000447 0.0000000000
|
|
|
|
2 1 1 1 0.0000000447 0.0000000000
|
|
2 1 2 1 -0.0000001341 0.0000000000
|
|
2 1 3 1 0.0000000447 0.0000000000
|
|
|
|
3 1 1 1 0.0000000447 0.0000000000
|
|
3 1 2 1 0.0000000447 0.0000000000
|
|
3 1 3 1 -0.0000001341 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 0.0000000000 0.0000000000
|
|
1 1 2 1 0.0000000000 0.0000000000
|
|
1 1 3 1 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 0.0000000000 0.0000000000
|
|
2 1 2 1 0.0000000000 0.0000000000
|
|
2 1 3 1 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 0.0000000000 0.0000000000
|
|
3 1 2 1 0.0000000000 0.0000000000
|
|
3 1 3 1 0.0000000000 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
0.000000E+00 0.000000E+00 0.000000E+00
|
|
Phonon frequencies in cm-1 :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00
|
|
================================================================================
|
|
|
|
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
|
|
Warning : the total shift must be computed through anaddb,
|
|
here, only the contribution of one q point is printed.
|
|
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
|
|
Phonons at gamma, also compute the Diagonal Debye-Waller shift of eigenvalues.
|
|
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.09747 0.46242 0.46242 0.46242
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
DDW corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan+DDW corrs to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 1, nkpt: 8, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 47, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 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)= -2.1500000 2.1500000 2.1500000 G(1)= 0.0000000 0.2325581 0.2325581
|
|
R(2)= 2.1500000 -2.1500000 2.1500000 G(2)= 0.2325581 0.0000000 0.2325581
|
|
R(3)= 2.1500000 2.1500000 -2.1500000 G(3)= 0.2325581 0.2325581 0.0000000
|
|
Unit cell volume ucvol= 3.9753500E+01 bohr^3
|
|
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.5000 0.0000 0.0000 ngfft= 10 10 10
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 1.91566
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.fakesmooth
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.fakesmooth
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.5000000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 3.14159265
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 2 ipert= 1
|
|
3) idir= 3 ipert= 1
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 9.3598593204117 -1.076E+01 7.982E-02 3.423E+03
|
|
ETOT 2 3.5701172550368 -5.790E+00 3.369E-02 3.533E+02
|
|
ETOT 3 2.8820926978430 -6.880E-01 1.939E-03 3.597E-02
|
|
ETOT 4 2.8820345090132 -5.819E-05 5.907E-08 1.382E-04
|
|
ETOT 5 2.8820342966742 -2.123E-07 7.704E-10 3.620E-09
|
|
|
|
At SCF step 5 vres2 = 3.62E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 17.246E-11; max= 77.036E-11
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.59608284E+00 eigvalue= 7.79494121E-02 local= -7.42434905E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.44826258E+01 Hartree= 8.30162102E+00 xc= -2.52402925E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 8.53211921E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.72413175E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 9.33877365E+00 fr.nonlo= 0.00000000E+00 Ewald= 1.07845781E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2882034297E+01 Ha. Also 2DEtotal= 0.784241415445E+02 eV
|
|
(2DErelax= -1.7241317497E+01 Ha. 2DEnonrelax= 2.0123351794E+01 Ha)
|
|
( non-var. 2DEtotal : 2.8820388867E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1.4084760796792 -8.835E+00 3.258E-02 3.960E+01
|
|
ETOT 2 1.2792766749628 -1.292E-01 3.103E-04 2.484E-02
|
|
ETOT 3 1.2792064096294 -7.027E-05 3.570E-07 1.572E-04
|
|
ETOT 4 1.2792061883768 -2.213E-07 1.359E-09 1.076E-07
|
|
ETOT 5 1.2792061882175 -1.593E-10 8.684E-13 1.685E-10
|
|
|
|
At SCF step 5 vres2 = 1.68E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 25.560E-14; max= 86.840E-14
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.07819667E+00 eigvalue= 1.14878735E-01 local= -8.56680064E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.79292725E+01 Hartree= 2.51571770E+00 xc= -1.58799601E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 4.70051903E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -8.96463640E+00
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 9.33877365E+00 fr.nonlo= 0.00000000E+00 Ewald= 9.05068937E-01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1279206188E+01 Ha. Also 2DEtotal= 0.348089706237E+02 eV
|
|
(2DErelax= -8.9646363971E+00 Ha. 2DEnonrelax= 1.0243842585E+01 Ha)
|
|
( non-var. 2DEtotal : 1.2792063540E+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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1.4084760797295 -8.835E+00 3.258E-02 3.960E+01
|
|
ETOT 2 1.2792766750123 -1.292E-01 3.103E-04 2.484E-02
|
|
ETOT 3 1.2792064096791 -7.027E-05 3.570E-07 1.572E-04
|
|
ETOT 4 1.2792061884264 -2.213E-07 1.359E-09 1.076E-07
|
|
ETOT 5 1.2792061882671 -1.593E-10 8.684E-13 1.685E-10
|
|
|
|
At SCF step 5 vres2 = 1.68E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 25.197E-14; max= 86.840E-14
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.07819667E+00 eigvalue= 1.14878735E-01 local= -8.56680064E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.79292725E+01 Hartree= 2.51571770E+00 xc= -1.58799601E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 4.70051903E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -8.96463640E+00
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 9.33877365E+00 fr.nonlo= 0.00000000E+00 Ewald= 9.05068937E-01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1279206188E+01 Ha. Also 2DEtotal= 0.348089706250E+02 eV
|
|
(2DErelax= -8.9646363971E+00 Ha. 2DEnonrelax= 1.0243842585E+01 Ha)
|
|
( non-var. 2DEtotal : 1.2792063541E+00 Ha)
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGR2D, in Ha unit.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -3.6318984340E+00 0.0000000000E+00
|
|
1 1 2 1 6.8414367685E-01 0.0000000000E+00
|
|
1 1 3 1 6.8414367684E-01 0.0000000000E+00
|
|
2 1 1 1 6.8414367685E-01 0.0000000000E+00
|
|
2 1 2 1 -2.6102084539E+00 0.0000000000E+00
|
|
2 1 3 1 1.2419207352E+00 0.0000000000E+00
|
|
3 1 1 1 6.8414367684E-01 0.0000000000E+00
|
|
3 1 2 1 1.2419207352E+00 0.0000000000E+00
|
|
3 1 3 1 -2.6102084538E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 2.8820388655 0.0000000000
|
|
1 1 2 1 -0.6389772213 0.0000000000
|
|
1 1 3 1 -0.6389772213 -0.0000000000
|
|
|
|
2 1 1 1 -0.6389777699 -0.0000000000
|
|
2 1 2 1 1.2792063475 0.0000000000
|
|
2 1 3 1 -0.0012519787 0.0000000000
|
|
|
|
3 1 1 1 -0.6389777700 0.0000000000
|
|
3 1 2 1 -0.0012519787 -0.0000000000
|
|
3 1 3 1 1.2792063476 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 0.1382319490 -0.0000000000
|
|
1 1 2 1 -0.0000000633 0.0000000000
|
|
1 1 3 1 -0.0000000633 -0.0000000000
|
|
|
|
2 1 1 1 -0.0000000040 -0.0000000000
|
|
2 1 2 1 0.1559378162 0.0000000000
|
|
2 1 3 1 0.0866864194 0.0000000000
|
|
|
|
3 1 1 1 -0.0000000040 0.0000000000
|
|
3 1 2 1 0.0866864194 -0.0000000000
|
|
3 1 3 1 0.1559378162 -0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
3.080797E-03 4.352642E-03 5.766547E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 6.761567E+02 9.552945E+02 1.265611E+03
|
|
================================================================================
|
|
|
|
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
|
|
Warning : the total shift must be computed through anaddb,
|
|
here, only the contribution of one q point is printed.
|
|
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
|
|
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.09747 0.46242 0.46242 0.46242
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.01075 -0.00263 -0.00263 -0.00263
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
DDW corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.01436 -0.00204 -0.00204 -0.00204
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan+DDW corrs to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.00361 -0.00468 -0.00468 -0.00468
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 1, nkpt: 8, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 47, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 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)= -2.1500000 2.1500000 2.1500000 G(1)= 0.0000000 0.2325581 0.2325581
|
|
R(2)= 2.1500000 -2.1500000 2.1500000 G(2)= 0.2325581 0.0000000 0.2325581
|
|
R(3)= 2.1500000 2.1500000 -2.1500000 G(3)= 0.2325581 0.2325581 0.0000000
|
|
Unit cell volume ucvol= 3.9753500E+01 bohr^3
|
|
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.5000 0.0000 ngfft= 10 10 10
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 1.91566
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> 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.) 0.000000 0.500000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1.4084760796193 -8.835E+00 3.258E-02 3.960E+01
|
|
ETOT 2 1.2792766749025 -1.292E-01 3.103E-04 2.484E-02
|
|
ETOT 3 1.2792064095691 -7.027E-05 3.570E-07 1.572E-04
|
|
ETOT 4 1.2792061883165 -2.213E-07 1.359E-09 1.076E-07
|
|
ETOT 5 1.2792061881572 -1.593E-10 1.053E-12 1.685E-10
|
|
|
|
At SCF step 5 vres2 = 1.68E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.029E-14; max= 10.533E-13
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.07819667E+00 eigvalue= 1.14878735E-01 local= -8.56680064E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.79292725E+01 Hartree= 2.51571770E+00 xc= -1.58799601E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 4.70051903E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -8.96463640E+00
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 9.33877365E+00 fr.nonlo= 0.00000000E+00 Ewald= 9.05068937E-01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1279206188E+01 Ha. Also 2DEtotal= 0.348089706220E+02 eV
|
|
(2DErelax= -8.9646363971E+00 Ha. 2DEnonrelax= 1.0243842585E+01 Ha)
|
|
( non-var. 2DEtotal : 1.2792063540E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 9.3598593204566 -1.076E+01 7.982E-02 3.423E+03
|
|
ETOT 2 3.5701172550479 -5.790E+00 3.369E-02 3.533E+02
|
|
ETOT 3 2.8820926978464 -6.880E-01 1.939E-03 3.597E-02
|
|
ETOT 4 2.8820345090166 -5.819E-05 8.097E-08 1.382E-04
|
|
ETOT 5 2.8820342966776 -2.123E-07 7.704E-10 3.620E-09
|
|
|
|
At SCF step 5 vres2 = 3.62E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 15.226E-11; max= 77.036E-11
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.59608284E+00 eigvalue= 7.79494121E-02 local= -7.42434905E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.44826258E+01 Hartree= 8.30162102E+00 xc= -2.52402925E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 8.53211921E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.72413175E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 9.33877365E+00 fr.nonlo= 0.00000000E+00 Ewald= 1.07845781E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2882034297E+01 Ha. Also 2DEtotal= 0.784241415446E+02 eV
|
|
(2DErelax= -1.7241317497E+01 Ha. 2DEnonrelax= 2.0123351794E+01 Ha)
|
|
( non-var. 2DEtotal : 2.8820388867E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1.4084760797200 -8.835E+00 3.258E-02 3.960E+01
|
|
ETOT 2 1.2792766750016 -1.292E-01 3.103E-04 2.484E-02
|
|
ETOT 3 1.2792064096684 -7.027E-05 3.570E-07 1.572E-04
|
|
ETOT 4 1.2792061884157 -2.213E-07 1.359E-09 1.076E-07
|
|
ETOT 5 1.2792061882565 -1.593E-10 1.091E-12 1.685E-10
|
|
|
|
At SCF step 5 vres2 = 1.68E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 35.970E-14; max= 10.913E-13
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.07819667E+00 eigvalue= 1.14878735E-01 local= -8.56680064E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.79292725E+01 Hartree= 2.51571770E+00 xc= -1.58799601E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 4.70051903E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -8.96463640E+00
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 9.33877365E+00 fr.nonlo= 0.00000000E+00 Ewald= 9.05068937E-01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1279206188E+01 Ha. Also 2DEtotal= 0.348089706247E+02 eV
|
|
(2DErelax= -8.9646363971E+00 Ha. 2DEnonrelax= 1.0243842585E+01 Ha)
|
|
( non-var. 2DEtotal : 1.2792063541E+00 Ha)
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGR2D, in Ha unit.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -2.6102084539E+00 0.0000000000E+00
|
|
1 1 2 1 6.8414367689E-01 0.0000000000E+00
|
|
1 1 3 1 1.2419207352E+00 0.0000000000E+00
|
|
2 1 1 1 6.8414367689E-01 0.0000000000E+00
|
|
2 1 2 1 -3.6318984340E+00 0.0000000000E+00
|
|
2 1 3 1 6.8414367687E-01 0.0000000000E+00
|
|
3 1 1 1 1.2419207352E+00 0.0000000000E+00
|
|
3 1 2 1 6.8414367687E-01 0.0000000000E+00
|
|
3 1 3 1 -2.6102084539E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 1.2792063474 0.0000000000
|
|
1 1 2 1 -0.6389777699 0.0000000000
|
|
1 1 3 1 -0.0012519787 -0.0000000000
|
|
|
|
2 1 1 1 -0.6389772212 -0.0000000000
|
|
2 1 2 1 2.8820388655 0.0000000000
|
|
2 1 3 1 -0.6389772213 0.0000000000
|
|
|
|
3 1 1 1 -0.0012519787 0.0000000000
|
|
3 1 2 1 -0.6389777700 -0.0000000000
|
|
3 1 3 1 1.2792063475 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 0.1559378162 0.0000000000
|
|
1 1 2 1 -0.0000000040 0.0000000000
|
|
1 1 3 1 0.0866864194 0.0000000000
|
|
|
|
2 1 1 1 -0.0000000633 0.0000000000
|
|
2 1 2 1 0.1382319490 -0.0000000000
|
|
2 1 3 1 -0.0000000633 0.0000000000
|
|
|
|
3 1 1 1 0.0866864194 0.0000000000
|
|
3 1 2 1 -0.0000000040 -0.0000000000
|
|
3 1 3 1 0.1559378162 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.00000
|
|
Phonon energies in Hartree :
|
|
3.080797E-03 4.352642E-03 5.766547E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 6.761567E+02 9.552945E+02 1.265611E+03
|
|
================================================================================
|
|
|
|
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
|
|
Warning : the total shift must be computed through anaddb,
|
|
here, only the contribution of one q point is printed.
|
|
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
|
|
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.09747 0.46242 0.46242 0.46242
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.01075 -0.00263 -0.00263 -0.00263
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
DDW corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.01436 -0.00204 -0.00204 -0.00204
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan+DDW corrs to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.00361 -0.00468 -0.00468 -0.00468
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 1, nkpt: 8, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 47, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 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)= -2.1500000 2.1500000 2.1500000 G(1)= 0.0000000 0.2325581 0.2325581
|
|
R(2)= 2.1500000 -2.1500000 2.1500000 G(2)= 0.2325581 0.0000000 0.2325581
|
|
R(3)= 2.1500000 2.1500000 -2.1500000 G(3)= 0.2325581 0.2325581 0.0000000
|
|
Unit cell volume ucvol= 3.9753500E+01 bohr^3
|
|
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.5000 0.5000 0.0000 ngfft= 10 10 10
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 1.91566
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> 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 0.500000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 9.3598593341741 -1.076E+01 7.982E-02 3.423E+03
|
|
ETOT 2 3.5701172726896 -5.790E+00 3.369E-02 3.533E+02
|
|
ETOT 3 2.8820927160299 -6.880E-01 1.939E-03 3.597E-02
|
|
ETOT 4 2.8820345271999 -5.819E-05 5.907E-08 1.382E-04
|
|
ETOT 5 2.8820343148609 -2.123E-07 7.704E-10 3.620E-09
|
|
|
|
At SCF step 5 vres2 = 3.62E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 17.400E-11; max= 77.036E-11
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.59608282E+00 eigvalue= 7.79494120E-02 local= -7.42434900E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.44826258E+01 Hartree= 8.30162101E+00 xc= -2.52402925E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 8.53211921E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.72413175E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 9.33877365E+00 fr.nonlo= 0.00000000E+00 Ewald= 1.07845781E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2882034315E+01 Ha. Also 2DEtotal= 0.784241420394E+02 eV
|
|
(2DErelax= -1.7241317479E+01 Ha. 2DEnonrelax= 2.0123351794E+01 Ha)
|
|
( non-var. 2DEtotal : 2.8820389049E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 9.3598593342003 -1.076E+01 7.982E-02 3.423E+03
|
|
ETOT 2 3.5701172726949 -5.790E+00 3.369E-02 3.533E+02
|
|
ETOT 3 2.8820927160325 -6.880E-01 1.939E-03 3.597E-02
|
|
ETOT 4 2.8820345272025 -5.819E-05 5.907E-08 1.382E-04
|
|
ETOT 5 2.8820343148636 -2.123E-07 7.704E-10 3.620E-09
|
|
|
|
At SCF step 5 vres2 = 3.62E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 17.352E-11; max= 77.036E-11
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.59608282E+00 eigvalue= 7.79494120E-02 local= -7.42434900E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.44826258E+01 Hartree= 8.30162101E+00 xc= -2.52402925E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 8.53211921E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.72413175E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 9.33877365E+00 fr.nonlo= 0.00000000E+00 Ewald= 1.07845781E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2882034315E+01 Ha. Also 2DEtotal= 0.784241420394E+02 eV
|
|
(2DErelax= -1.7241317479E+01 Ha. 2DEnonrelax= 2.0123351794E+01 Ha)
|
|
( non-var. 2DEtotal : 2.8820389049E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1.4084760982665 -8.835E+00 3.258E-02 3.960E+01
|
|
ETOT 2 1.2792766937537 -1.292E-01 3.103E-04 2.484E-02
|
|
ETOT 3 1.2792064284205 -7.027E-05 3.570E-07 1.572E-04
|
|
ETOT 4 1.2792062071678 -2.213E-07 1.359E-09 1.076E-07
|
|
ETOT 5 1.2792062070086 -1.592E-10 8.684E-13 1.685E-10
|
|
|
|
At SCF step 5 vres2 = 1.68E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 25.209E-14; max= 86.840E-14
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.07819665E+00 eigvalue= 1.14878735E-01 local= -8.56680058E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.79292724E+01 Hartree= 2.51571769E+00 xc= -1.58799601E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 4.70051903E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -8.96463638E+00
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 9.33877365E+00 fr.nonlo= 0.00000000E+00 Ewald= 9.05068937E-01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1279206207E+01 Ha. Also 2DEtotal= 0.348089711350E+02 eV
|
|
(2DErelax= -8.9646363784E+00 Ha. 2DEnonrelax= 1.0243842585E+01 Ha)
|
|
( non-var. 2DEtotal : 1.2792063728E+00 Ha)
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGR2D, in Ha unit.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -3.6318984129E+00 0.0000000000E+00
|
|
1 1 2 1 2.2636113290E+00 0.0000000000E+00
|
|
1 1 3 1 6.8414369402E-01 0.0000000000E+00
|
|
2 1 1 1 2.2636113290E+00 0.0000000000E+00
|
|
2 1 2 1 -3.6318984130E+00 0.0000000000E+00
|
|
2 1 3 1 6.8414369405E-01 0.0000000000E+00
|
|
3 1 1 1 6.8414369402E-01 0.0000000000E+00
|
|
3 1 2 1 6.8414369405E-01 0.0000000000E+00
|
|
3 1 3 1 -2.6102084364E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 2.8820388860 0.0000000000
|
|
1 1 2 1 -1.6040833829 -0.0000000000
|
|
1 1 3 1 -0.6389772027 -0.0000000000
|
|
|
|
2 1 1 1 -1.6040833829 0.0000000000
|
|
2 1 2 1 2.8820388860 0.0000000000
|
|
2 1 3 1 -0.6389772027 -0.0000000000
|
|
|
|
3 1 1 1 -0.6389777516 0.0000000000
|
|
3 1 2 1 -0.6389777516 0.0000000000
|
|
3 1 3 1 1.2792063685 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 0.1559378205 -0.0000000000
|
|
1 1 2 1 -0.0866864234 0.0000000000
|
|
1 1 3 1 -0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 -0.0866864234 -0.0000000000
|
|
2 1 2 1 0.1559378205 0.0000000000
|
|
2 1 3 1 -0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 0.0000000594 -0.0000000000
|
|
3 1 2 1 0.0000000594 0.0000000000
|
|
3 1 3 1 0.1382320717 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
|
|
Phonon energies in Hartree :
|
|
3.080797E-03 4.352644E-03 5.766547E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 6.761567E+02 9.552950E+02 1.265611E+03
|
|
================================================================================
|
|
|
|
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
|
|
Warning : the total shift must be computed through anaddb,
|
|
here, only the contribution of one q point is printed.
|
|
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
|
|
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.09747 0.46242 0.46242 0.46242
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.01075 -0.00263 -0.00263 -0.00263
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
DDW corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.01436 -0.00204 -0.00204 -0.00204
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan+DDW corrs to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.00361 -0.00468 -0.00468 -0.00468
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 6 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 6, }
|
|
dimensions: {natom: 1, nkpt: 8, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 47, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 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)= -2.1500000 2.1500000 2.1500000 G(1)= 0.0000000 0.2325581 0.2325581
|
|
R(2)= 2.1500000 -2.1500000 2.1500000 G(2)= 0.2325581 0.0000000 0.2325581
|
|
R(3)= 2.1500000 2.1500000 -2.1500000 G(3)= 0.2325581 0.2325581 0.0000000
|
|
Unit cell volume ucvol= 3.9753500E+01 bohr^3
|
|
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.5000 ngfft= 10 10 10
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 1.91566
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> 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.) 0.000000 0.000000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1.4084760796092 -8.835E+00 3.258E-02 3.960E+01
|
|
ETOT 2 1.2792766748912 -1.292E-01 3.103E-04 2.484E-02
|
|
ETOT 3 1.2792064095579 -7.027E-05 3.570E-07 1.572E-04
|
|
ETOT 4 1.2792061883053 -2.213E-07 1.359E-09 1.076E-07
|
|
ETOT 5 1.2792061881460 -1.593E-10 9.789E-13 1.685E-10
|
|
|
|
At SCF step 5 vres2 = 1.68E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.154E-14; max= 97.893E-14
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.07819667E+00 eigvalue= 1.14878735E-01 local= -8.56680064E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.79292725E+01 Hartree= 2.51571770E+00 xc= -1.58799601E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 4.70051903E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -8.96463640E+00
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 9.33877365E+00 fr.nonlo= 0.00000000E+00 Ewald= 9.05068937E-01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1279206188E+01 Ha. Also 2DEtotal= 0.348089706217E+02 eV
|
|
(2DErelax= -8.9646363971E+00 Ha. 2DEnonrelax= 1.0243842585E+01 Ha)
|
|
( non-var. 2DEtotal : 1.2792063540E+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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1.4084760796594 -8.835E+00 3.258E-02 3.960E+01
|
|
ETOT 2 1.2792766749407 -1.292E-01 3.103E-04 2.484E-02
|
|
ETOT 3 1.2792064096074 -7.027E-05 3.570E-07 1.572E-04
|
|
ETOT 4 1.2792061883548 -2.213E-07 1.359E-09 1.076E-07
|
|
ETOT 5 1.2792061881955 -1.593E-10 8.684E-13 1.685E-10
|
|
|
|
At SCF step 5 vres2 = 1.68E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 25.549E-14; max= 86.840E-14
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.07819667E+00 eigvalue= 1.14878735E-01 local= -8.56680064E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.79292725E+01 Hartree= 2.51571770E+00 xc= -1.58799601E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 4.70051903E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -8.96463640E+00
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 9.33877365E+00 fr.nonlo= 0.00000000E+00 Ewald= 9.05068937E-01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1279206188E+01 Ha. Also 2DEtotal= 0.348089706231E+02 eV
|
|
(2DErelax= -8.9646363971E+00 Ha. 2DEnonrelax= 1.0243842585E+01 Ha)
|
|
( non-var. 2DEtotal : 1.2792063540E+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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 9.3598593205141 -1.076E+01 7.982E-02 3.423E+03
|
|
ETOT 2 3.5701172550614 -5.790E+00 3.369E-02 3.533E+02
|
|
ETOT 3 2.8820926978483 -6.880E-01 1.939E-03 3.597E-02
|
|
ETOT 4 2.8820345090184 -5.819E-05 5.907E-08 1.382E-04
|
|
ETOT 5 2.8820342966794 -2.123E-07 7.704E-10 3.620E-09
|
|
|
|
At SCF step 5 vres2 = 3.62E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 17.451E-11; max= 77.036E-11
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.59608284E+00 eigvalue= 7.79494121E-02 local= -7.42434905E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.44826258E+01 Hartree= 8.30162102E+00 xc= -2.52402925E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 8.53211921E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.72413175E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 9.33877365E+00 fr.nonlo= 0.00000000E+00 Ewald= 1.07845781E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2882034297E+01 Ha. Also 2DEtotal= 0.784241415446E+02 eV
|
|
(2DErelax= -1.7241317497E+01 Ha. 2DEnonrelax= 2.0123351794E+01 Ha)
|
|
( non-var. 2DEtotal : 2.8820388867E+00 Ha)
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGR2D, in Ha unit.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -2.6102084539E+00 0.0000000000E+00
|
|
1 1 2 1 1.2419207351E+00 0.0000000000E+00
|
|
1 1 3 1 6.8414367692E-01 0.0000000000E+00
|
|
2 1 1 1 1.2419207351E+00 0.0000000000E+00
|
|
2 1 2 1 -2.6102084539E+00 0.0000000000E+00
|
|
2 1 3 1 6.8414367691E-01 0.0000000000E+00
|
|
3 1 1 1 6.8414367692E-01 0.0000000000E+00
|
|
3 1 2 1 6.8414367691E-01 0.0000000000E+00
|
|
3 1 3 1 -3.6318984340E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 1.2792063474 0.0000000000
|
|
1 1 2 1 -0.0012519786 -0.0000000000
|
|
1 1 3 1 -0.6389777699 -0.0000000000
|
|
|
|
2 1 1 1 -0.0012519786 0.0000000000
|
|
2 1 2 1 1.2792063475 0.0000000000
|
|
2 1 3 1 -0.6389777699 -0.0000000000
|
|
|
|
3 1 1 1 -0.6389772212 0.0000000000
|
|
3 1 2 1 -0.6389772213 0.0000000000
|
|
3 1 3 1 2.8820388655 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 0.1559378162 0.0000000000
|
|
1 1 2 1 0.0866864195 0.0000000000
|
|
1 1 3 1 -0.0000000040 0.0000000000
|
|
|
|
2 1 1 1 0.0866864195 0.0000000000
|
|
2 1 2 1 0.1559378162 0.0000000000
|
|
2 1 3 1 -0.0000000040 0.0000000000
|
|
|
|
3 1 1 1 -0.0000000633 -0.0000000000
|
|
3 1 2 1 -0.0000000633 -0.0000000000
|
|
3 1 3 1 0.1382319490 -0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.50000
|
|
Phonon energies in Hartree :
|
|
3.080797E-03 4.352642E-03 5.766547E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 6.761567E+02 9.552945E+02 1.265611E+03
|
|
================================================================================
|
|
|
|
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
|
|
Warning : the total shift must be computed through anaddb,
|
|
here, only the contribution of one q point is printed.
|
|
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
|
|
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.09747 0.46242 0.46242 0.46242
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.01075 -0.00263 -0.00263 -0.00263
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
DDW corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.01436 -0.00204 -0.00204 -0.00204
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan+DDW corrs to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.00361 -0.00468 -0.00468 -0.00468
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 7 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 7, }
|
|
dimensions: {natom: 1, nkpt: 8, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 47, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 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)= -2.1500000 2.1500000 2.1500000 G(1)= 0.0000000 0.2325581 0.2325581
|
|
R(2)= 2.1500000 -2.1500000 2.1500000 G(2)= 0.2325581 0.0000000 0.2325581
|
|
R(3)= 2.1500000 2.1500000 -2.1500000 G(3)= 0.2325581 0.2325581 0.0000000
|
|
Unit cell volume ucvol= 3.9753500E+01 bohr^3
|
|
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.5000 0.0000 0.5000 ngfft= 10 10 10
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 1.91566
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> 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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 9.3598593341907 -1.076E+01 1.012E-01 3.423E+03
|
|
ETOT 2 3.5701172726958 -5.790E+00 4.127E-02 3.533E+02
|
|
ETOT 3 2.8820927160317 -6.880E-01 1.939E-03 3.597E-02
|
|
ETOT 4 2.8820345272016 -5.819E-05 8.097E-08 1.382E-04
|
|
ETOT 5 2.8820343148627 -2.123E-07 7.704E-10 3.620E-09
|
|
|
|
At SCF step 5 vres2 = 3.62E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 21.991E-11; max= 77.036E-11
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.59608282E+00 eigvalue= 7.79494120E-02 local= -7.42434900E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.44826258E+01 Hartree= 8.30162101E+00 xc= -2.52402925E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 8.53211921E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.72413175E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 9.33877365E+00 fr.nonlo= 0.00000000E+00 Ewald= 1.07845781E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2882034315E+01 Ha. Also 2DEtotal= 0.784241420394E+02 eV
|
|
(2DErelax= -1.7241317479E+01 Ha. 2DEnonrelax= 2.0123351794E+01 Ha)
|
|
( non-var. 2DEtotal : 2.8820389049E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1.4084760982066 -8.835E+00 3.258E-02 3.960E+01
|
|
ETOT 2 1.2792766936933 -1.292E-01 3.103E-04 2.484E-02
|
|
ETOT 3 1.2792064283602 -7.027E-05 3.570E-07 1.572E-04
|
|
ETOT 4 1.2792062071076 -2.213E-07 1.359E-09 1.076E-07
|
|
ETOT 5 1.2792062069482 -1.593E-10 8.712E-13 1.685E-10
|
|
|
|
At SCF step 5 vres2 = 1.68E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.234E-14; max= 87.124E-14
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.07819665E+00 eigvalue= 1.14878735E-01 local= -8.56680058E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.79292724E+01 Hartree= 2.51571769E+00 xc= -1.58799601E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 4.70051903E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -8.96463638E+00
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 9.33877365E+00 fr.nonlo= 0.00000000E+00 Ewald= 9.05068937E-01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1279206207E+01 Ha. Also 2DEtotal= 0.348089711334E+02 eV
|
|
(2DErelax= -8.9646363784E+00 Ha. 2DEnonrelax= 1.0243842585E+01 Ha)
|
|
( non-var. 2DEtotal : 1.2792063728E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 9.3598593342435 -1.076E+01 1.012E-01 3.423E+03
|
|
ETOT 2 3.5701172727065 -5.790E+00 4.127E-02 3.533E+02
|
|
ETOT 3 2.8820927160370 -6.880E-01 1.939E-03 3.597E-02
|
|
ETOT 4 2.8820345272070 -5.819E-05 8.246E-08 1.382E-04
|
|
ETOT 5 2.8820343148680 -2.123E-07 7.704E-10 3.620E-09
|
|
|
|
At SCF step 5 vres2 = 3.62E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 21.915E-11; max= 77.036E-11
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.59608282E+00 eigvalue= 7.79494120E-02 local= -7.42434900E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.44826258E+01 Hartree= 8.30162101E+00 xc= -2.52402925E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 8.53211921E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.72413175E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 9.33877365E+00 fr.nonlo= 0.00000000E+00 Ewald= 1.07845781E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2882034315E+01 Ha. Also 2DEtotal= 0.784241420396E+02 eV
|
|
(2DErelax= -1.7241317479E+01 Ha. 2DEnonrelax= 2.0123351794E+01 Ha)
|
|
( non-var. 2DEtotal : 2.8820389049E+00 Ha)
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGR2D, in Ha unit.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -3.6318984129E+00 0.0000000000E+00
|
|
1 1 2 1 6.8414369403E-01 0.0000000000E+00
|
|
1 1 3 1 2.2636113289E+00 0.0000000000E+00
|
|
2 1 1 1 6.8414369403E-01 0.0000000000E+00
|
|
2 1 2 1 -2.6102084365E+00 0.0000000000E+00
|
|
2 1 3 1 6.8414369409E-01 0.0000000000E+00
|
|
3 1 1 1 2.2636113289E+00 0.0000000000E+00
|
|
3 1 2 1 6.8414369409E-01 0.0000000000E+00
|
|
3 1 3 1 -3.6318984130E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 2.8820388860 0.0000000000
|
|
1 1 2 1 -0.6389772026 0.0000000000
|
|
1 1 3 1 -1.6040833830 -0.0000000000
|
|
|
|
2 1 1 1 -0.6389777515 -0.0000000000
|
|
2 1 2 1 1.2792063684 0.0000000000
|
|
2 1 3 1 -0.6389777515 0.0000000000
|
|
|
|
3 1 1 1 -1.6040833830 -0.0000000000
|
|
3 1 2 1 -0.6389772027 -0.0000000000
|
|
3 1 3 1 2.8820388860 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 0.1559378205 -0.0000000000
|
|
1 1 2 1 0.0000000000 -0.0000000000
|
|
1 1 3 1 -0.0866864234 -0.0000000000
|
|
|
|
2 1 1 1 0.0000000594 0.0000000000
|
|
2 1 2 1 0.1382320717 -0.0000000000
|
|
2 1 3 1 0.0000000594 0.0000000000
|
|
|
|
3 1 1 1 -0.0866864234 0.0000000000
|
|
3 1 2 1 -0.0000000000 -0.0000000000
|
|
3 1 3 1 0.1559378205 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.50000
|
|
Phonon energies in Hartree :
|
|
3.080797E-03 4.352644E-03 5.766547E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 6.761567E+02 9.552950E+02 1.265611E+03
|
|
================================================================================
|
|
|
|
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
|
|
Warning : the total shift must be computed through anaddb,
|
|
here, only the contribution of one q point is printed.
|
|
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
|
|
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.09747 0.46242 0.46242 0.46242
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.01075 -0.00263 -0.00263 -0.00263
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
DDW corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.01436 -0.00204 -0.00204 -0.00204
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan+DDW corrs to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.00361 -0.00468 -0.00468 -0.00468
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 8 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 8, }
|
|
dimensions: {natom: 1, nkpt: 8, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 47, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 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)= -2.1500000 2.1500000 2.1500000 G(1)= 0.0000000 0.2325581 0.2325581
|
|
R(2)= 2.1500000 -2.1500000 2.1500000 G(2)= 0.2325581 0.0000000 0.2325581
|
|
R(3)= 2.1500000 2.1500000 -2.1500000 G(3)= 0.2325581 0.2325581 0.0000000
|
|
Unit cell volume ucvol= 3.9753500E+01 bohr^3
|
|
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.5000 0.5000 ngfft= 10 10 10
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 1.91566
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> 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.) 0.000000 0.500000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 8, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1.4084760981467 -8.835E+00 3.258E-02 3.960E+01
|
|
ETOT 2 1.2792766936331 -1.292E-01 3.103E-04 2.484E-02
|
|
ETOT 3 1.2792064283000 -7.027E-05 3.570E-07 1.572E-04
|
|
ETOT 4 1.2792062070473 -2.213E-07 1.359E-09 1.076E-07
|
|
ETOT 5 1.2792062068880 -1.593E-10 9.660E-13 1.685E-10
|
|
|
|
At SCF step 5 vres2 = 1.68E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.064E-14; max= 96.605E-14
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.07819665E+00 eigvalue= 1.14878735E-01 local= -8.56680058E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.79292724E+01 Hartree= 2.51571769E+00 xc= -1.58799601E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 4.70051903E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -8.96463638E+00
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 9.33877365E+00 fr.nonlo= 0.00000000E+00 Ewald= 9.05068937E-01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1279206207E+01 Ha. Also 2DEtotal= 0.348089711317E+02 eV
|
|
(2DErelax= -8.9646363783E+00 Ha. 2DEnonrelax= 1.0243842585E+01 Ha)
|
|
( non-var. 2DEtotal : 1.2792063727E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 8, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 9.3598593342465 -1.076E+01 7.982E-02 3.423E+03
|
|
ETOT 2 3.5701172727091 -5.790E+00 3.369E-02 3.533E+02
|
|
ETOT 3 2.8820927160338 -6.880E-01 1.939E-03 3.597E-02
|
|
ETOT 4 2.8820345272038 -5.819E-05 5.907E-08 1.382E-04
|
|
ETOT 5 2.8820343148648 -2.123E-07 7.704E-10 3.620E-09
|
|
|
|
At SCF step 5 vres2 = 3.62E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 17.540E-11; max= 77.036E-11
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.59608282E+00 eigvalue= 7.79494120E-02 local= -7.42434900E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.44826258E+01 Hartree= 8.30162101E+00 xc= -2.52402925E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 8.53211921E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.72413175E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 9.33877365E+00 fr.nonlo= 0.00000000E+00 Ewald= 1.07845781E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2882034315E+01 Ha. Also 2DEtotal= 0.784241420395E+02 eV
|
|
(2DErelax= -1.7241317479E+01 Ha. 2DEnonrelax= 2.0123351794E+01 Ha)
|
|
( non-var. 2DEtotal : 2.8820389049E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 8, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 9.3598593342730 -1.076E+01 7.982E-02 3.423E+03
|
|
ETOT 2 3.5701172727144 -5.790E+00 3.369E-02 3.533E+02
|
|
ETOT 3 2.8820927160366 -6.880E-01 1.939E-03 3.597E-02
|
|
ETOT 4 2.8820345272065 -5.819E-05 5.907E-08 1.382E-04
|
|
ETOT 5 2.8820343148677 -2.123E-07 7.704E-10 3.620E-09
|
|
|
|
At SCF step 5 vres2 = 3.62E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 17.317E-11; max= 77.036E-11
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.59608282E+00 eigvalue= 7.79494120E-02 local= -7.42434900E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.44826258E+01 Hartree= 8.30162101E+00 xc= -2.52402925E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 8.53211921E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.72413175E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 9.33877365E+00 fr.nonlo= 0.00000000E+00 Ewald= 1.07845781E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2882034315E+01 Ha. Also 2DEtotal= 0.784241420396E+02 eV
|
|
(2DErelax= -1.7241317479E+01 Ha. 2DEnonrelax= 2.0123351794E+01 Ha)
|
|
( non-var. 2DEtotal : 2.8820389049E+00 Ha)
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGR2D, in Ha unit.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -2.6102084365E+00 0.0000000000E+00
|
|
1 1 2 1 6.8414369407E-01 0.0000000000E+00
|
|
1 1 3 1 6.8414369410E-01 0.0000000000E+00
|
|
2 1 1 1 6.8414369407E-01 0.0000000000E+00
|
|
2 1 2 1 -3.6318984129E+00 0.0000000000E+00
|
|
2 1 3 1 2.2636113289E+00 0.0000000000E+00
|
|
3 1 1 1 6.8414369410E-01 0.0000000000E+00
|
|
3 1 2 1 2.2636113289E+00 0.0000000000E+00
|
|
3 1 3 1 -3.6318984130E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 1.2792063683 0.0000000000
|
|
1 1 2 1 -0.6389777515 0.0000000000
|
|
1 1 3 1 -0.6389777515 -0.0000000000
|
|
|
|
2 1 1 1 -0.6389772026 -0.0000000000
|
|
2 1 2 1 2.8820388860 0.0000000000
|
|
2 1 3 1 -1.6040833830 0.0000000000
|
|
|
|
3 1 1 1 -0.6389772026 0.0000000000
|
|
3 1 2 1 -1.6040833830 -0.0000000000
|
|
3 1 3 1 2.8820388860 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 0.1382320717 0.0000000000
|
|
1 1 2 1 0.0000000594 0.0000000000
|
|
1 1 3 1 0.0000000594 -0.0000000000
|
|
|
|
2 1 1 1 0.0000000000 -0.0000000000
|
|
2 1 2 1 0.1559378205 0.0000000000
|
|
2 1 3 1 -0.0866864234 -0.0000000000
|
|
|
|
3 1 1 1 0.0000000000 0.0000000000
|
|
3 1 2 1 -0.0866864234 0.0000000000
|
|
3 1 3 1 0.1559378205 -0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.50000
|
|
Phonon energies in Hartree :
|
|
3.080797E-03 4.352644E-03 5.766547E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 6.761567E+02 9.552950E+02 1.265611E+03
|
|
================================================================================
|
|
|
|
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
|
|
Warning : the total shift must be computed through anaddb,
|
|
here, only the contribution of one q point is printed.
|
|
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
|
|
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.09747 0.46242 0.46242 0.46242
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.01075 -0.00263 -0.00263 -0.00263
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
DDW corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.01436 -0.00204 -0.00204 -0.00204
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan+DDW corrs to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.00361 -0.00468 -0.00468 -0.00468
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 9 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 9, }
|
|
dimensions: {natom: 1, nkpt: 8, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 47, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 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)= -2.1500000 2.1500000 2.1500000 G(1)= 0.0000000 0.2325581 0.2325581
|
|
R(2)= 2.1500000 -2.1500000 2.1500000 G(2)= 0.2325581 0.0000000 0.2325581
|
|
R(3)= 2.1500000 2.1500000 -2.1500000 G(3)= 0.2325581 0.2325581 0.0000000
|
|
Unit cell volume ucvol= 3.9753500E+01 bohr^3
|
|
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.5000 0.5000 0.5000 ngfft= 10 10 10
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 1.89816
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.fakesmooth
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.fakesmooth
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.5000000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 3.14159265
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 2 ipert= 1
|
|
3) idir= 3 ipert= 1
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 9, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 2.4326657776134 -1.275E+01 4.896E-02 4.295E+02
|
|
ETOT 2 1.1901503785894 -1.243E+00 5.927E-03 6.417E+00
|
|
ETOT 3 1.1693707329117 -2.078E-02 5.956E-05 2.078E-03
|
|
ETOT 4 1.1693670301415 -3.703E-06 1.409E-08 4.883E-08
|
|
ETOT 5 1.1693670300992 -4.227E-11 5.047E-12 1.436E-10
|
|
|
|
At SCF step 5 vres2 = 1.44E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 71.232E-14; max= 50.466E-13
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.51792010E+00 eigvalue= 6.38278594E-02 local= -7.20304783E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.80284617E+01 Hartree= 5.75528067E+00 xc= -2.63236488E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 8.02987258E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.40142302E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 9.33877365E+00 fr.nonlo= 0.00000000E+00 Ewald= 5.84482354E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1169367030E+01 Ha. Also 2DEtotal= 0.318200951293E+02 eV
|
|
(2DErelax= -1.4014230159E+01 Ha. 2DEnonrelax= 1.5183597190E+01 Ha)
|
|
( non-var. 2DEtotal : 1.1693663369E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 9, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 2.4326657776447 -1.275E+01 4.896E-02 4.295E+02
|
|
ETOT 2 1.1901503786388 -1.243E+00 5.927E-03 6.417E+00
|
|
ETOT 3 1.1693707329621 -2.078E-02 5.956E-05 2.078E-03
|
|
ETOT 4 1.1693670301920 -3.703E-06 1.183E-08 4.883E-08
|
|
ETOT 5 1.1693670301497 -4.227E-11 5.047E-12 1.436E-10
|
|
|
|
At SCF step 5 vres2 = 1.44E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 71.336E-14; max= 50.466E-13
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.51792010E+00 eigvalue= 6.38278594E-02 local= -7.20304783E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.80284617E+01 Hartree= 5.75528067E+00 xc= -2.63236488E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 8.02987258E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.40142302E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 9.33877365E+00 fr.nonlo= 0.00000000E+00 Ewald= 5.84482354E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1169367030E+01 Ha. Also 2DEtotal= 0.318200951306E+02 eV
|
|
(2DErelax= -1.4014230160E+01 Ha. 2DEnonrelax= 1.5183597190E+01 Ha)
|
|
( non-var. 2DEtotal : 1.1693663369E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.500000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 9, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 2.4326657776762 -1.275E+01 4.896E-02 4.295E+02
|
|
ETOT 2 1.1901503786884 -1.243E+00 5.927E-03 6.417E+00
|
|
ETOT 3 1.1693707330126 -2.078E-02 5.956E-05 2.078E-03
|
|
ETOT 4 1.1693670302426 -3.703E-06 1.392E-08 4.883E-08
|
|
ETOT 5 1.1693670302003 -4.221E-11 5.047E-12 1.436E-10
|
|
|
|
At SCF step 5 vres2 = 1.44E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 71.238E-14; max= 50.466E-13
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.51792010E+00 eigvalue= 6.38278594E-02 local= -7.20304783E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.80284617E+01 Hartree= 5.75528067E+00 xc= -2.63236488E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 8.02987258E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.40142302E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 9.33877365E+00 fr.nonlo= 0.00000000E+00 Ewald= 5.84482354E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1169367030E+01 Ha. Also 2DEtotal= 0.318200951320E+02 eV
|
|
(2DErelax= -1.4014230160E+01 Ha. 2DEnonrelax= 1.5183597190E+01 Ha)
|
|
( non-var. 2DEtotal : 1.1693663370E+00 Ha)
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGR2D, in Ha unit.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 -5.3473413311E+00 0.0000000000E+00
|
|
1 1 2 1 1.7824470935E+00 0.0000000000E+00
|
|
1 1 3 1 1.7824470935E+00 0.0000000000E+00
|
|
2 1 1 1 1.7824470935E+00 0.0000000000E+00
|
|
2 1 2 1 -5.3473413311E+00 0.0000000000E+00
|
|
2 1 3 1 1.7824470935E+00 0.0000000000E+00
|
|
3 1 1 1 1.7824470935E+00 0.0000000000E+00
|
|
3 1 2 1 1.7824470935E+00 0.0000000000E+00
|
|
3 1 3 1 -5.3473413311E+00 0.0000000000E+00
|
|
|
|
Components of second-order derivatives of the electronic energy, EIGI2D.
|
|
For automatic tests, printing the matrix for the first k-point, first band, first atom.
|
|
1 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 1.1693662696 0.0000000000
|
|
1 1 2 1 -0.3897887804 0.0000000000
|
|
1 1 3 1 -0.3897887805 -0.0000000000
|
|
|
|
2 1 1 1 -0.3897887804 -0.0000000000
|
|
2 1 2 1 1.1693662696 0.0000000000
|
|
2 1 3 1 -0.3897887805 0.0000000000
|
|
|
|
3 1 1 1 -0.3897887805 0.0000000000
|
|
3 1 2 1 -0.3897887805 -0.0000000000
|
|
3 1 3 1 1.1693662697 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 0.0843242281 -0.0000000000
|
|
1 1 2 1 -0.0000000039 -0.0000000000
|
|
1 1 3 1 -0.0000000039 -0.0000000000
|
|
|
|
2 1 1 1 -0.0000000039 0.0000000000
|
|
2 1 2 1 0.0843242281 -0.0000000000
|
|
2 1 3 1 -0.0000000039 0.0000000000
|
|
|
|
3 1 1 1 -0.0000000039 0.0000000000
|
|
3 1 2 1 -0.0000000039 -0.0000000000
|
|
3 1 3 1 0.0843242281 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
|
|
Phonon energies in Hartree :
|
|
3.399577E-03 3.399577E-03 3.399577E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 7.461210E+02 7.461210E+02 7.461210E+02
|
|
================================================================================
|
|
|
|
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
|
|
Warning : the total shift must be computed through anaddb,
|
|
here, only the contribution of one q point is printed.
|
|
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
|
|
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.09747 0.46242 0.46242 0.46242
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.02332 0.00422 0.00422 0.00422
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
DDW corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.01742 -0.00248 -0.00248 -0.00248
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan+DDW corrs to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.00590 0.00174 0.00174 0.00174
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 4.3000000000E+00 4.3000000000E+00 4.3000000000E+00 Bohr
|
|
amu 4.00260200E+00
|
|
bdeigrf 4
|
|
diemac 2.00000000E+00
|
|
ecut 8.00000000E+00 Hartree
|
|
etotal1 -1.6363976146E+00
|
|
etotal2 1.3144703104E-09
|
|
etotal3 1.2792061883E+00
|
|
etotal4 1.2792061883E+00
|
|
etotal5 1.2792062070E+00
|
|
etotal6 2.8820342967E+00
|
|
etotal7 2.8820343149E+00
|
|
etotal8 2.8820343149E+00
|
|
etotal9 1.1693670302E+00
|
|
fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
getgam_eig2nkq1 0
|
|
getgam_eig2nkq2 2
|
|
getgam_eig2nkq3 2
|
|
getgam_eig2nkq4 2
|
|
getgam_eig2nkq5 2
|
|
getgam_eig2nkq6 2
|
|
getgam_eig2nkq7 2
|
|
getgam_eig2nkq8 2
|
|
getgam_eig2nkq9 2
|
|
getwfk1 0
|
|
getwfk2 1
|
|
getwfk3 1
|
|
getwfk4 1
|
|
getwfk5 1
|
|
getwfk6 1
|
|
getwfk7 1
|
|
getwfk8 1
|
|
getwfk9 1
|
|
ieig2rf1 0
|
|
ieig2rf2 1
|
|
ieig2rf3 1
|
|
ieig2rf4 1
|
|
ieig2rf5 1
|
|
ieig2rf6 1
|
|
ieig2rf7 1
|
|
ieig2rf8 1
|
|
ieig2rf9 1
|
|
jdtset 1 2 3 4 5 6 7 8 9
|
|
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
kptopt 3
|
|
kptrlatt 2 0 0 0 2 0 0 0 2
|
|
kptrlen 7.44781847E+00
|
|
P mkmem 8
|
|
P mkqmem 8
|
|
P mk1mem 8
|
|
natom 1
|
|
nband 4
|
|
ndtset 9
|
|
ngfft 10 10 10
|
|
nkpt 8
|
|
nqpt1 0
|
|
nqpt2 1
|
|
nqpt3 1
|
|
nqpt4 1
|
|
nqpt5 1
|
|
nqpt6 1
|
|
nqpt7 1
|
|
nqpt8 1
|
|
nqpt9 1
|
|
nstep 40
|
|
nsym 1
|
|
ntypat 1
|
|
occ 2.000000 0.000000 0.000000 0.000000
|
|
optdriver1 0
|
|
optdriver2 1
|
|
optdriver3 1
|
|
optdriver4 1
|
|
optdriver5 1
|
|
optdriver6 1
|
|
optdriver7 1
|
|
optdriver8 1
|
|
optdriver9 1
|
|
prtpot1 0
|
|
prtpot2 1
|
|
prtpot3 1
|
|
prtpot4 1
|
|
prtpot5 1
|
|
prtpot6 1
|
|
prtpot7 1
|
|
prtpot8 1
|
|
prtpot9 1
|
|
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 5.00000000E-01 0.00000000E+00
|
|
qpt5 5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
qpt6 0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
qpt7 5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
qpt8 0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
qpt9 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
rfphon1 0
|
|
rfphon2 1
|
|
rfphon3 1
|
|
rfphon4 1
|
|
rfphon5 1
|
|
rfphon6 1
|
|
rfphon7 1
|
|
rfphon8 1
|
|
rfphon9 1
|
|
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
smdelta1 0
|
|
smdelta2 1
|
|
smdelta3 1
|
|
smdelta4 1
|
|
smdelta5 1
|
|
smdelta6 1
|
|
smdelta7 1
|
|
smdelta8 1
|
|
smdelta9 1
|
|
spgroup 1
|
|
strten1 -1.6139545439E-03 -1.6139545439E-03 -1.6139545439E-03
|
|
2.7029967445E-13 0.0000000000E+00 -2.7029270769E-13
|
|
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
|
|
strten6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
tolvrs1 1.00000000E-18
|
|
tolvrs2 1.00000000E-08
|
|
tolvrs3 1.00000000E-08
|
|
tolvrs4 1.00000000E-08
|
|
tolvrs5 1.00000000E-08
|
|
tolvrs6 1.00000000E-08
|
|
tolvrs7 1.00000000E-08
|
|
tolvrs8 1.00000000E-08
|
|
tolvrs9 1.00000000E-08
|
|
typat 1
|
|
wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
znucl 2.00000
|
|
|
|
================================================================================
|
|
|
|
The spacegroup number, the magnetic point group, and/or the number of symmetries
|
|
have changed between the initial recognition based on the input file
|
|
and a postprocessing based on the final acell, rprim, and xred.
|
|
More details in the log file.
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] Verification of first-principles codes: Comparison of total energies, phonon frequencies,
|
|
- electron--phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo
|
|
- S. Ponce, G. Antonius, P. Boulanger, E. Cannuccia, A. Marini, M. Cote and X. Gonze. Computational Material Science 83, 341 (2014)
|
|
- Comment: the temperature-dependence of the electronic structure is computed (or the zero-point renormalisation).
|
|
- Strong suggestion to cite this paper in your publications.
|
|
- DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#ponce2014
|
|
-
|
|
- [2] Temperature dependence of the electronic structure of semiconductors and insulators
|
|
- S. Ponce, Y. Gillet, J. Laflamme Janssen, A. Marini, M. Verstraete and X. Gonze. J. Chem. Phys. 143, 102813 (2015)
|
|
- Comment: the temperature-dependence of the electronic structure is computed (or the zero-point renormalisation).
|
|
- Strong suggestion to cite this paper in your publications.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#ponce2015
|
|
-
|
|
- [3] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [4] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
|
|
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
|
|
-
|
|
- [5] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
|
|
- interatomic force constants from density-functional perturbation theory,
|
|
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
|
|
-
|
|
- [6] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [7] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 1.4 wall= 1.5
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 14 WARNINGs and 49 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 1.4 wall= 1.5
|