mirror of https://github.com/abinit/abinit.git
3992 lines
196 KiB
Plaintext
3992 lines
196 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 19h05 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tbase1_2/tbase1_2.abi
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- output file -> tbase1_2.abo
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- root for input files -> tbase1_2i
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- root for output files -> tbase1_2o
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DATASET 1 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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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 = 3
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lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 8.700 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
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================================================================================
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DATASET 2 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 8.700 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
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================================================================================
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DATASET 3 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 8.700 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
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================================================================================
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DATASET 4 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 8.700 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
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================================================================================
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DATASET 5 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 5.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 8.700 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
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================================================================================
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DATASET 6 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 6.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 8.700 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
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================================================================================
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DATASET 7 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 7.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 8.700 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
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================================================================================
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DATASET 8 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 8.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 8.700 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
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================================================================================
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DATASET 9 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 9.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 8.700 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
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================================================================================
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DATASET 10 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 10.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 8.700 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
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================================================================================
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DATASET 11 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 11.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 8.700 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
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================================================================================
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DATASET 12 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 12.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 8.700 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
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================================================================================
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DATASET 13 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 13.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 8.700 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
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================================================================================
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DATASET 14 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 14.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 8.700 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
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================================================================================
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DATASET 15 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 15.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 8.700 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
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================================================================================
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DATASET 16 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 16.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 8.700 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
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================================================================================
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DATASET 17 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 17.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 8.700 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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|
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
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================================================================================
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DATASET 18 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 18.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 8.700 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
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|
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
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================================================================================
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DATASET 19 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 19.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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|
occopt = 1 xclevel = 1
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|
- mband = 1 mffmem = 1 mkmem = 1
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|
mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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|
P This job should need less than 8.700 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
|
|
================================================================================
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DATASET 20 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 20.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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|
lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001
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|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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|
- mband = 1 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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|
P This job should need less than 8.700 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
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================================================================================
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DATASET 21 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 21.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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|
P This job should need less than 8.700 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 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 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
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amu 1.00794000E+00
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diemac 2.00000000E+00
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ecut 1.00000000E+01 Hartree
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- fftalg 512
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getwfk -1
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istwfk 2
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ixc -1012
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jdtset 1 2 3 4 5 6 7 8 9 10
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11 12 13 14 15 16 17 18 19 20
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21
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kptopt 0
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P mkmem 1
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natom 2
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nband 1
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ndtset 21
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|
ngfft 30 30 30
|
|
nkpt 1
|
|
nstep 10
|
|
nsym 16
|
|
ntypat 1
|
|
occ 2.000000
|
|
spgroup 123
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
|
|
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
|
|
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
|
|
toldfe 1.00000000E-06 Hartree
|
|
typat 1 1
|
|
xangst1 -2.6458860429E-01 0.0000000000E+00 0.0000000000E+00
|
|
2.6458860429E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst2 -2.7781803451E-01 0.0000000000E+00 0.0000000000E+00
|
|
2.7781803451E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst3 -2.9104746472E-01 0.0000000000E+00 0.0000000000E+00
|
|
2.9104746472E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst4 -3.0427689494E-01 0.0000000000E+00 0.0000000000E+00
|
|
3.0427689494E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst5 -3.1750632515E-01 0.0000000000E+00 0.0000000000E+00
|
|
3.1750632515E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst6 -3.3073575537E-01 0.0000000000E+00 0.0000000000E+00
|
|
3.3073575537E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst7 -3.4396518558E-01 0.0000000000E+00 0.0000000000E+00
|
|
3.4396518558E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst8 -3.5719461580E-01 0.0000000000E+00 0.0000000000E+00
|
|
3.5719461580E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst9 -3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
|
|
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst10 -3.8365347623E-01 0.0000000000E+00 0.0000000000E+00
|
|
3.8365347623E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst11 -3.9688290644E-01 0.0000000000E+00 0.0000000000E+00
|
|
3.9688290644E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst12 -4.1011233666E-01 0.0000000000E+00 0.0000000000E+00
|
|
4.1011233666E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst13 -4.2334176687E-01 0.0000000000E+00 0.0000000000E+00
|
|
4.2334176687E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst14 -4.3657119709E-01 0.0000000000E+00 0.0000000000E+00
|
|
4.3657119709E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst15 -4.4980062730E-01 0.0000000000E+00 0.0000000000E+00
|
|
4.4980062730E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst16 -4.6303005752E-01 0.0000000000E+00 0.0000000000E+00
|
|
4.6303005752E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst17 -4.7625948773E-01 0.0000000000E+00 0.0000000000E+00
|
|
4.7625948773E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst18 -4.8948891795E-01 0.0000000000E+00 0.0000000000E+00
|
|
4.8948891795E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst19 -5.0271834816E-01 0.0000000000E+00 0.0000000000E+00
|
|
5.0271834816E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst20 -5.1594777838E-01 0.0000000000E+00 0.0000000000E+00
|
|
5.1594777838E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst21 -5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
|
|
5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart1 -5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart2 -5.2500000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
5.2500000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart3 -5.5000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
5.5000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart4 -5.7500000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
5.7500000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart5 -6.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
6.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart6 -6.2500000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
6.2500000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart7 -6.5000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
6.5000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart8 -6.7500000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
6.7500000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart9 -7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart10 -7.2500000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
7.2500000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart11 -7.5000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
7.5000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart12 -7.7500000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
7.7500000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart13 -8.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
8.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart14 -8.2500000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
8.2500000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart15 -8.5000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
8.5000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart16 -8.7500000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
8.7500000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart17 -9.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
9.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart18 -9.2500000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
9.2500000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart19 -9.5000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
9.5000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart20 -9.7500000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
9.7500000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart21 -1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
xred1 -5.0000000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred2 -5.2500000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
5.2500000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred3 -5.5000000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
5.5000000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred4 -5.7500000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
5.7500000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred5 -6.0000000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
6.0000000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred6 -6.2500000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
6.2500000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred7 -6.5000000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
6.5000000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred8 -6.7500000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
6.7500000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred9 -7.0000000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
7.0000000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred10 -7.2500000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
7.2500000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred11 -7.5000000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
7.5000000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred12 -7.7500000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
7.7500000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred13 -8.0000000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
8.0000000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred14 -8.2500000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
8.2500000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred15 -8.5000000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
8.5000000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred16 -8.7500000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
8.7500000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred17 -9.0000000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
9.0000000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred18 -9.2500000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
9.2500000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred19 -9.5000000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
9.5000000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred20 -9.7500000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
9.7500000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred21 -1.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
1.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
znucl 1.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 3.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 4.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 5.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 6.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 7.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 8.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 9.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 10.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 11.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 12.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 13.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 14.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 15.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 16.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 17.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 18.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 19.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 20.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 21.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/H.psp8
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/H.psp8
|
|
- H ONCVPSP-3.3.0 r_core= 1.00957 0.90680
|
|
- 1.00000 1.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 300 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
2.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 1
|
|
extension_switch 1
|
|
pspatm : epsatm= 0.35491505
|
|
--- l ekb(1:nproj) -->
|
|
0 -1.665338 -0.519510
|
|
1 -0.275071
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
1.41966018E+00 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.0406328628990 -1.041E+00 2.995E-06 3.110E+01
|
|
ETOT 2 -1.0553916071645 -1.476E-02 1.342E-08 4.137E-01
|
|
ETOT 3 -1.0557283843839 -3.368E-04 2.535E-06 1.141E-01
|
|
ETOT 4 -1.0557521922832 -2.381E-05 1.220E-07 1.839E-03
|
|
ETOT 5 -1.0557522710443 -7.876E-08 3.174E-11 8.475E-05
|
|
ETOT 6 -1.0557522713032 -2.590E-10 8.568E-14 1.295E-06
|
|
|
|
At SCF step 6, etot is converged :
|
|
for the second time, diff in etot= 2.590E-10 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.49381670E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.27812080E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.27812080E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -2.590E-10, res2: 1.295E-06, residm: 8.568E-14, diffor: null, }
|
|
etotal : -1.05575227E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -4.12736667E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.49381670E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 5.27812080E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 5.27812080E-05, ]
|
|
pressure_GPa: 2.3911E+00
|
|
xred :
|
|
- [ -5.0000E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 5.0000E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -3.63260520E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 3.63260520E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 3.63260520E-01, max: 3.63260520E-01, mean: 3.63260520E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.63065539
|
|
2 2.00000 1.63065539
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 85.679E-15; max= 85.679E-15
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.050000000000 0.000000000000 0.000000000000
|
|
0.050000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 2.0973E+00; max dE/dt= 3.6326E+00; dE/dt below (all hartree)
|
|
1 3.632605197524 0.000000000000 0.000000000000
|
|
2 -3.632605197524 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.26458860429500 0.00000000000000 0.00000000000000
|
|
2 0.26458860429500 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.36326051975237 -0.00000000000000 -0.00000000000000
|
|
2 0.36326051975237 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.0972856E-01 3.6326052E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -18.67960540194662 -0.00000000000000 -0.00000000000000
|
|
2 18.67960540194662 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0784675E+01 1.8679605E+01 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file tbase1_2o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.41274 Average Vxc (hartree)= -0.06493
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.41274
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.26835475439739E+00
|
|
hartree : 8.84974830057579E-01
|
|
xc : -7.11971740744199E-01
|
|
Ewald energy : 4.34666042075695E-01
|
|
psp_core : 1.41966018330111E-03
|
|
local_psp : -2.69770511775979E+00
|
|
non_local_psp : -2.35490699513226E-01
|
|
total_energy : -1.05575227130325E+00
|
|
total_energy_eV : -2.87284803154995E+01
|
|
band_energy : -8.25473334434034E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.49381670E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.27812080E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.27812080E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 2.3911E+00 GPa]
|
|
- sigma(1 1)= -1.02791619E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.55287649E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.55287649E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tbase1_2o_DS1_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.0718898602404 -1.072E+00 5.730E-10 9.370E-02
|
|
ETOT 2 -1.0719669227121 -7.706E-05 9.415E-12 1.698E-03
|
|
ETOT 3 -1.0719697752992 -2.853E-06 1.483E-08 1.543E-04
|
|
ETOT 4 -1.0719698064034 -3.110E-08 1.196E-10 6.311E-06
|
|
ETOT 5 -1.0719698068207 -4.174E-10 1.760E-12 8.679E-08
|
|
|
|
At SCF step 5, etot is converged :
|
|
for the second time, diff in etot= 4.174E-10 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.87484740E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.88186652E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.88186652E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -4.174E-10, res2: 8.679E-08, residm: 1.760E-12, diffor: null, }
|
|
etotal : -1.07196981E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -4.06489243E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -2.87484740E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 4.88186652E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 4.88186652E-05, ]
|
|
pressure_GPa: 1.8618E+00
|
|
xred :
|
|
- [ -5.2500E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 5.2500E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.87936933E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 2.87936933E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 2.87936933E-01, max: 2.87936933E-01, mean: 2.87936933E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.60644458
|
|
2 2.00000 1.60644458
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 17.599E-13; max= 17.599E-13
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.052500000000 0.000000000000 0.000000000000
|
|
0.052500000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 1.6624E+00; max dE/dt= 2.8794E+00; dE/dt below (all hartree)
|
|
1 2.879369330581 0.000000000000 0.000000000000
|
|
2 -2.879369330581 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.27781803450975 0.00000000000000 0.00000000000000
|
|
2 0.27781803450975 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.28793693305808 -0.00000000000000 -0.00000000000000
|
|
2 0.28793693305808 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.6624047E-01 2.8793693E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -14.80631116708795 -0.00000000000000 -0.00000000000000
|
|
2 14.80631116708795 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 8.5484277E+00 1.4806311E+01 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file tbase1_2o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.40649 Average Vxc (hartree)= -0.06605
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40649
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.23040388061366E+00
|
|
hartree : 8.63107269311551E-01
|
|
xc : -7.01878525596855E-01
|
|
Ewald energy : 3.87268389438835E-01
|
|
psp_core : 1.41966018330111E-03
|
|
local_psp : -2.62914670328668E+00
|
|
non_local_psp : -2.23143777484557E-01
|
|
total_energy : -1.07196980682074E+00
|
|
total_energy_eV : -2.91697818997291E+01
|
|
band_energy : -8.12978486238844E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.87484740E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.88186652E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.88186652E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.8618E+00 GPa]
|
|
- sigma(1 1)= -8.45809163E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.43629448E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.43629448E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tbase1_2o_DS2_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.0846928351703 -1.085E+00 6.642E-10 9.172E-02
|
|
ETOT 2 -1.0847684169756 -7.558E-05 1.109E-11 1.456E-03
|
|
ETOT 3 -1.0847711279989 -2.711E-06 1.428E-08 1.585E-04
|
|
ETOT 4 -1.0847711609461 -3.295E-08 1.445E-10 5.028E-06
|
|
ETOT 5 -1.0847711610638 -1.177E-10 3.985E-13 3.498E-07
|
|
|
|
At SCF step 5, etot is converged :
|
|
for the second time, diff in etot= 1.177E-10 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.32114229E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.54370661E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.54370661E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -1.177E-10, res2: 3.498E-07, residm: 3.985E-13, diffor: null, }
|
|
etotal : -1.08477116E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -4.00470151E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -2.32114229E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 4.54370661E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 4.54370661E-05, ]
|
|
pressure_GPa: 1.3851E+00
|
|
xred :
|
|
- [ -5.5000E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 5.5000E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.26143518E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 2.26143518E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 2.26143518E-01, max: 2.26143518E-01, mean: 2.26143518E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.59115199
|
|
2 2.00000 1.59115199
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.849E-14; max= 39.849E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.055000000000 0.000000000000 0.000000000000
|
|
0.055000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 1.3056E+00; max dE/dt= 2.2614E+00; dE/dt below (all hartree)
|
|
1 2.261435182665 0.000000000000 0.000000000000
|
|
2 -2.261435182665 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.29104746472450 0.00000000000000 0.00000000000000
|
|
2 0.29104746472450 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.22614351826645 -0.00000000000000 -0.00000000000000
|
|
2 0.22614351826645 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.3056402E-01 2.2614352E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -11.62876628680945 -0.00000000000000 -0.00000000000000
|
|
2 11.62876628680945 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 6.7138713E+00 1.1628766E+01 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file tbase1_2o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.40047 Average Vxc (hartree)= -0.06716
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.40047
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.19432137222124E+00
|
|
hartree : 8.41759284567832E-01
|
|
xc : -6.92033815989198E-01
|
|
Ewald energy : 3.44211247397988E-01
|
|
psp_core : 1.41966018330111E-03
|
|
local_psp : -2.56265401176955E+00
|
|
non_local_psp : -2.11794897675423E-01
|
|
total_energy : -1.08477116106381E+00
|
|
total_energy_eV : -2.95181244639652E+01
|
|
band_energy : -8.00940301974503E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.32114229E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.54370661E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.54370661E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3851E+00 GPa]
|
|
- sigma(1 1)= -6.82903524E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.33680441E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.33680441E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tbase1_2o_DS3_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.0946909780081 -1.095E+00 5.084E-11 8.946E-02
|
|
ETOT 2 -1.0947646173612 -7.364E-05 1.251E-11 1.395E-03
|
|
ETOT 3 -1.0947671704841 -2.553E-06 1.347E-08 1.490E-04
|
|
ETOT 4 -1.0947672020879 -3.160E-08 1.393E-10 3.963E-06
|
|
ETOT 5 -1.0947672021984 -1.105E-10 5.283E-13 8.308E-08
|
|
|
|
At SCF step 5, etot is converged :
|
|
for the second time, diff in etot= 1.105E-10 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.82590132E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.25863991E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.25863991E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 4, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -1.105E-10, res2: 8.308E-08, residm: 5.283E-13, diffor: null, }
|
|
etotal : -1.09476720E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.94704200E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.82590132E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 4.25863991E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 4.25863991E-05, ]
|
|
pressure_GPa: 9.5537E-01
|
|
xred :
|
|
- [ -5.7500E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 5.7500E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.75347303E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.75347303E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.75347303E-01, max: 1.75347303E-01, mean: 1.75347303E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.57245409
|
|
2 2.00000 1.57245409
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 52.832E-14; max= 52.832E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.057500000000 0.000000000000 0.000000000000
|
|
0.057500000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 1.0124E+00; max dE/dt= 1.7535E+00; dE/dt below (all hartree)
|
|
1 1.753473027592 0.000000000000 0.000000000000
|
|
2 -1.753473027592 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.30427689493925 0.00000000000000 0.00000000000000
|
|
2 0.30427689493925 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.17534730275923 -0.00000000000000 -0.00000000000000
|
|
2 0.17534730275923 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0123681E-01 1.7534730E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -9.01672008307129 -0.00000000000000 -0.00000000000000
|
|
2 9.01672008307129 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.2058058E+00 9.0167201E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file tbase1_2o_DS4_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.39470 Average Vxc (hartree)= -0.06825
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.39470
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 4, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.16015036099928E+00
|
|
hartree : 8.20984822563101E-01
|
|
xc : -6.82463826978521E-01
|
|
Ewald energy : 3.04930064724214E-01
|
|
psp_core : 1.41966018330111E-03
|
|
local_psp : -2.49837749247444E+00
|
|
non_local_psp : -2.01410791215349E-01
|
|
total_energy : -1.09476720219842E+00
|
|
total_energy_eV : -2.97901305763595E+01
|
|
band_energy : -7.89408400130467E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.82590132E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.25863991E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.25863991E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 9.5537E-01 GPa]
|
|
- sigma(1 1)= -5.37198625E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.25293491E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.25293491E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 4.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tbase1_2o_DS4_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1023812735792 -1.102E+00 7.061E-11 8.712E-02
|
|
ETOT 2 -1.1024526226032 -7.135E-05 1.364E-11 1.288E-03
|
|
ETOT 3 -1.1024550043747 -2.382E-06 1.259E-08 1.455E-04
|
|
ETOT 4 -1.1024550351501 -3.078E-08 1.387E-10 3.547E-06
|
|
ETOT 5 -1.1024550352243 -7.417E-11 3.974E-13 8.969E-08
|
|
|
|
At SCF step 5, etot is converged :
|
|
for the second time, diff in etot= 7.417E-11 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.38303351E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.02207520E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.02207520E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 5, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -7.417E-11, res2: 8.969E-08, residm: 3.974E-13, diffor: null, }
|
|
etotal : -1.10245504E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.89178410E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.38303351E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 4.02207520E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 4.02207520E-05, ]
|
|
pressure_GPa: 5.6745E-01
|
|
xred :
|
|
- [ -6.0000E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.0000E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.33509373E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.33509373E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.33509373E-01, max: 1.33509373E-01, mean: 1.33509373E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.54964155
|
|
2 2.00000 1.54964155
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.737E-14; max= 39.737E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.060000000000 0.000000000000 0.000000000000
|
|
0.060000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 7.7082E-01; max dE/dt= 1.3351E+00; dE/dt below (all hartree)
|
|
1 1.335093734417 0.000000000000 0.000000000000
|
|
2 -1.335093734417 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.31750632515400 0.00000000000000 0.00000000000000
|
|
2 0.31750632515400 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.13350937344173 -0.00000000000000 -0.00000000000000
|
|
2 0.13350937344173 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 7.7081673E-02 1.3350937E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -6.86532743787470 -0.00000000000000 -0.00000000000000
|
|
2 6.86532743787470 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 3.9636986E+00 6.8653274E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file tbase1_2o_DS5_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.38918 Average Vxc (hartree)= -0.06934
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.38918
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 5, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.12788378617594E+00
|
|
hartree : 8.00810469841979E-01
|
|
xc : -6.73181968050948E-01
|
|
Ewald energy : 2.68954403847803E-01
|
|
psp_core : 1.41966018330111E-03
|
|
local_psp : -2.43639678311300E+00
|
|
non_local_psp : -1.91944604109349E-01
|
|
total_energy : -1.10245503522427E+00
|
|
total_energy_eV : -2.99993271518774E+01
|
|
band_energy : -7.78356820671142E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.38303351E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.02207520E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.02207520E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 5.6745E-01 GPa]
|
|
- sigma(1 1)= -4.06902439E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.18333518E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.18333518E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 6 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 6, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 5.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tbase1_2o_DS5_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1081687003821 -1.108E+00 9.342E-11 8.449E-02
|
|
ETOT 2 -1.1082375014338 -6.880E-05 1.444E-11 1.211E-03
|
|
ETOT 3 -1.1082397061683 -2.205E-06 1.163E-08 1.404E-04
|
|
ETOT 4 -1.1082397354451 -2.928E-08 1.316E-10 3.341E-06
|
|
ETOT 5 -1.1082397355081 -6.295E-11 3.634E-13 7.499E-08
|
|
|
|
At SCF step 5, etot is converged :
|
|
for the second time, diff in etot= 6.295E-11 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.87069083E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.82879635E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.82879635E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 6, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -6.295E-11, res2: 7.499E-08, residm: 3.634E-13, diffor: null, }
|
|
etotal : -1.10823974E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.83894104E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -9.87069083E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.82879635E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.82879635E-05, ]
|
|
pressure_GPa: 2.1704E-01
|
|
xred :
|
|
- [ -6.2500E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.2500E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -9.89739668E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 9.89739668E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 9.89739668E-02, max: 9.89739668E-02, mean: 9.89739668E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.52709905
|
|
2 2.00000 1.52709905
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.343E-14; max= 36.343E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.062500000000 0.000000000000 0.000000000000
|
|
0.062500000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 5.7143E-01; max dE/dt= 9.8974E-01; dE/dt below (all hartree)
|
|
1 0.989739667766 0.000000000000 0.000000000000
|
|
2 -0.989739667766 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.33073575536875 0.00000000000000 0.00000000000000
|
|
2 0.33073575536875 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.09897396677665 -0.00000000000000 -0.00000000000000
|
|
2 0.09897396677665 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.7142646E-02 9.8973967E-02 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -5.08944557397385 -0.00000000000000 -0.00000000000000
|
|
2 5.08944557397385 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.9383928E+00 5.0894456E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file tbase1_2o_DS6_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.38389 Average Vxc (hartree)= -0.07041
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.38389
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 6, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.09749750387513E+00
|
|
hartree : 7.81256845374160E-01
|
|
xc : -6.64198739704840E-01
|
|
Ewald energy : 2.35889119124748E-01
|
|
psp_core : 1.41966018330111E-03
|
|
local_psp : -2.37676109392978E+00
|
|
non_local_psp : -1.83343030430773E-01
|
|
total_energy : -1.10823973550806E+00
|
|
total_energy_eV : -3.01567368518147E+01
|
|
band_energy : -7.67788207135066E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.87069083E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.82879635E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.82879635E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 2.1704E-01 GPa]
|
|
- sigma(1 1)= -2.90405702E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.12647059E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.12647059E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 7 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 7, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 6.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tbase1_2o_DS6_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1123834438026 -1.112E+00 1.173E-10 8.181E-02
|
|
ETOT 2 -1.1124495375662 -6.609E-05 1.490E-11 1.137E-03
|
|
ETOT 3 -1.1124515646963 -2.027E-06 1.066E-08 1.353E-04
|
|
ETOT 4 -1.1124515923082 -2.761E-08 1.228E-10 3.134E-06
|
|
ETOT 5 -1.1124515923615 -5.328E-11 3.201E-14 7.105E-08
|
|
|
|
At SCF step 5, etot is converged :
|
|
for the second time, diff in etot= 5.328E-11 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -6.33060471E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.67363789E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.67363789E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -5.328E-11, res2: 7.105E-08, residm: 3.201E-14, diffor: null, }
|
|
etotal : -1.11245159E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.78845299E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -6.33060471E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.67363789E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.67363789E-05, ]
|
|
pressure_GPa: -9.9705E-02
|
|
xred :
|
|
- [ -6.5000E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.5000E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -7.03934444E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 7.03934444E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 7.03934444E-02, max: 7.03934444E-02, mean: 7.03934444E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.50159027
|
|
2 2.00000 1.50159027
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.014E-15; max= 32.014E-15
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.065000000000 0.000000000000 0.000000000000
|
|
0.065000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 4.0642E-01; max dE/dt= 7.0393E-01; dE/dt below (all hartree)
|
|
1 0.703934443726 0.000000000000 0.000000000000
|
|
2 -0.703934443726 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.34396518558350 0.00000000000000 0.00000000000000
|
|
2 0.34396518558350 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.07039344437256 -0.00000000000000 -0.00000000000000
|
|
2 0.07039344437256 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 4.0641674E-02 7.0393444E-02 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -3.61977614484403 -0.00000000000000 -0.00000000000000
|
|
2 3.61977614484403 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.0898787E+00 3.6197761E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file tbase1_2o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.37885 Average Vxc (hartree)= -0.07146
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.37885
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 7, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.06894375498371E+00
|
|
hartree : 7.62332614583984E-01
|
|
xc : -6.55518903145444E-01
|
|
Ewald energy : 2.05399878588035E-01
|
|
psp_core : 1.41966018330111E-03
|
|
local_psp : -2.31948134276117E+00
|
|
non_local_psp : -1.75547254793921E-01
|
|
total_energy : -1.11245159236150E+00
|
|
total_energy_eV : -3.02713473054170E+01
|
|
band_energy : -7.57690597121840E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -6.33060471E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.67363789E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.67363789E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -9.9705E-02 GPa]
|
|
- sigma(1 1)= -1.86252790E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.08082140E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.08082140E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 8 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 8, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 7.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tbase1_2o_DS7_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 8, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1152947537176 -1.115E+00 1.397E-10 7.901E-02
|
|
ETOT 2 -1.1153580600202 -6.331E-05 1.501E-11 1.050E-03
|
|
ETOT 3 -1.1153599129262 -1.853E-06 9.723E-09 1.306E-04
|
|
ETOT 4 -1.1153599390926 -2.617E-08 1.145E-10 2.933E-06
|
|
ETOT 5 -1.1153599391387 -4.608E-11 3.051E-14 6.795E-08
|
|
|
|
At SCF step 5, etot is converged :
|
|
for the second time, diff in etot= 4.608E-11 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.16521099E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.55153513E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.55153513E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 8, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -4.608E-11, res2: 6.795E-08, residm: 3.051E-14, diffor: null, }
|
|
etotal : -1.11535994E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.74025064E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.16521099E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.55153513E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.55153513E-05, ]
|
|
pressure_GPa: -3.8619E-01
|
|
xred :
|
|
- [ -6.7500E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.7500E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -4.66683337E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 4.66683337E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 4.66683337E-02, max: 4.66683337E-02, mean: 4.66683337E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.47656778
|
|
2 2.00000 1.47656778
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 30.506E-15; max= 30.506E-15
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.067500000000 0.000000000000 0.000000000000
|
|
0.067500000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 2.6944E-01; max dE/dt= 4.6668E-01; dE/dt below (all hartree)
|
|
1 0.466683337142 0.000000000000 0.000000000000
|
|
2 -0.466683337142 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.35719461579825 0.00000000000000 0.00000000000000
|
|
2 0.35719461579825 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.04666833371418 -0.00000000000000 -0.00000000000000
|
|
2 0.04666833371418 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.6943975E-02 4.6668334E-02 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -2.39978200532633 -0.00000000000000 -0.00000000000000
|
|
2 2.39978200532633 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.3855148E+00 2.3997820E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file tbase1_2o_DS8_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.37403 Average Vxc (hartree)= -0.07250
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.37403
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 8, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.04215751272242E+00
|
|
hartree : 7.44037586829425E-01
|
|
xc : -6.47142893412036E-01
|
|
Ewald energy : 1.77201903095425E-01
|
|
psp_core : 1.41966018330111E-03
|
|
local_psp : -2.26453827650901E+00
|
|
non_local_psp : -1.68495432048213E-01
|
|
total_energy : -1.11535993913869E+00
|
|
total_energy_eV : -3.03504874459691E+01
|
|
band_energy : -7.48050128070419E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.16521099E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.55153513E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.55153513E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.8619E-01 GPa]
|
|
- sigma(1 1)= -9.31237066E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.04489753E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.04489753E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 9 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 9, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 8.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tbase1_2o_DS8_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 9, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1171221304605 -1.117E+00 1.588E-10 7.617E-02
|
|
ETOT 2 -1.1171826360186 -6.051E-05 1.484E-11 9.788E-04
|
|
ETOT 3 -1.1171843216080 -1.686E-06 8.826E-09 1.260E-04
|
|
ETOT 4 -1.1171843463160 -2.471E-08 1.070E-10 2.653E-06
|
|
ETOT 5 -1.1171843463504 -3.431E-11 2.122E-14 6.239E-08
|
|
|
|
At SCF step 5, etot is converged :
|
|
for the second time, diff in etot= 3.431E-11 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.33742588E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.45770467E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.45770467E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 9, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -3.431E-11, res2: 6.239E-08, residm: 2.122E-14, diffor: null, }
|
|
etotal : -1.11718435E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.69423555E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.33742588E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.45770467E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.45770467E-05, ]
|
|
pressure_GPa: -6.4546E-01
|
|
xred :
|
|
- [ -7.0000E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 7.0000E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.69010073E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 2.69010073E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 2.69010073E-02, max: 2.69010073E-02, mean: 2.69010073E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.44870637
|
|
2 2.00000 1.44870637
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 21.225E-15; max= 21.225E-15
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.070000000000 0.000000000000 0.000000000000
|
|
0.070000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 1.5531E-01; max dE/dt= 2.6901E-01; dE/dt below (all hartree)
|
|
1 0.269010073307 0.000000000000 0.000000000000
|
|
2 -0.269010073307 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.37042404601300 0.00000000000000 0.00000000000000
|
|
2 0.37042404601300 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.02690100733075 -0.00000000000000 -0.00000000000000
|
|
2 0.02690100733075 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.5531304E-02 2.6901007E-02 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -1.38330529889631 -0.00000000000000 -0.00000000000000
|
|
2 1.38330529889631 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 7.9865169E-01 1.3833053E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file tbase1_2o_DS9_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.36942 Average Vxc (hartree)= -0.07352
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.36942
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 9, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.01705865547028E+00
|
|
hartree : 7.26362898005992E-01
|
|
xc : -6.39066870955286E-01
|
|
Ewald energy : 1.51051118525613E-01
|
|
psp_core : 1.41966018330111E-03
|
|
local_psp : -2.21188550964319E+00
|
|
non_local_psp : -1.62124297937057E-01
|
|
total_energy : -1.11718434635036E+00
|
|
total_energy_eV : -3.04001320909227E+01
|
|
band_energy : -7.38847109202147E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.33742588E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.45770467E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.45770467E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -6.4546E-01 GPa]
|
|
- sigma(1 1)= -9.81904428E-02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.01729166E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.01729166E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 10 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 10, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 9.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tbase1_2o_DS9_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 10, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1180444594247 -1.118E+00 1.736E-10 7.344E-02
|
|
ETOT 2 -1.1181021984368 -5.774E-05 1.442E-11 9.073E-04
|
|
ETOT 3 -1.1181037258665 -1.527E-06 7.974E-09 1.206E-04
|
|
ETOT 4 -1.1181037488825 -2.302E-08 9.707E-11 2.436E-06
|
|
ETOT 5 -1.1181037489122 -2.965E-11 1.955E-14 5.454E-08
|
|
|
|
At SCF step 5, etot is converged :
|
|
for the second time, diff in etot= 2.965E-11 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.20083455E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.38751657E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.38751657E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 10, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -2.965E-11, res2: 5.454E-08, residm: 1.955E-14, diffor: null, }
|
|
etotal : -1.11810375E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.65032082E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.20083455E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.38751657E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.38751657E-05, ]
|
|
pressure_GPa: -8.8026E-01
|
|
xred :
|
|
- [ -7.2500E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 7.2500E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.03581948E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.03581948E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.03581948E-02, max: 1.03581948E-02, mean: 1.03581948E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.42817249
|
|
2 2.00000 1.42817249
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 19.554E-15; max= 19.554E-15
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.072500000000 0.000000000000 0.000000000000
|
|
0.072500000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 5.9803E-02; max dE/dt= 1.0358E-01; dE/dt below (all hartree)
|
|
1 0.103581947989 0.000000000000 0.000000000000
|
|
2 -0.103581947989 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.38365347622775 0.00000000000000 0.00000000000000
|
|
2 0.38365347622775 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.01035819479891 -0.00000000000000 -0.00000000000000
|
|
2 0.01035819479891 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.9803066E-03 1.0358195E-02 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.53263974750667 -0.00000000000000 -0.00000000000000
|
|
2 0.53263974750667 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 3.0751970E-01 5.3263975E-01 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file tbase1_2o_DS10_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.36503 Average Vxc (hartree)= -0.07453
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.36503
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 10, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.93559730832980E-01
|
|
hartree : 7.09295459697485E-01
|
|
xc : -6.31284810629611E-01
|
|
Ewald energy : 1.26737138563291E-01
|
|
psp_core : 1.41966018330111E-03
|
|
local_psp : -2.16145975083942E+00
|
|
non_local_psp : -1.56371176720193E-01
|
|
total_energy : -1.11810374891217E+00
|
|
total_energy_eV : -3.04251503069541E+01
|
|
band_energy : -7.30064163546179E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.20083455E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.38751657E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.38751657E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.8026E-01 GPa]
|
|
- sigma(1 1)= 6.47507772E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.96641617E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 9.96641617E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 11 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 11, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 10.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tbase1_2o_DS10_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 11, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1182074818645 -1.118E+00 1.842E-10 7.078E-02
|
|
ETOT 2 -1.1182625339027 -5.505E-05 1.378E-11 8.490E-04
|
|
ETOT 3 -1.1182639135149 -1.380E-06 7.191E-09 1.159E-04
|
|
ETOT 4 -1.1182639349580 -2.144E-08 8.754E-11 2.271E-06
|
|
ETOT 5 -1.1182639349867 -2.863E-11 1.896E-14 4.671E-08
|
|
|
|
At SCF step 5, etot is converged :
|
|
for the second time, diff in etot= 2.863E-11 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.47214934E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.33676465E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.33676465E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 11, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -2.863E-11, res2: 4.671E-08, residm: 1.896E-14, diffor: null, }
|
|
etotal : -1.11826393E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.60839524E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 4.47214934E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.33676465E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.33676465E-05, ]
|
|
pressure_GPa: -1.0931E+00
|
|
xred :
|
|
- [ -7.5000E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 7.5000E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 3.55717263E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -3.55717263E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 3.55717263E-03, max: 3.55717263E-03, mean: 3.55717263E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.40242296
|
|
2 2.00000 1.40242296
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 18.961E-15; max= 18.961E-15
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.075000000000 0.000000000000 0.000000000000
|
|
0.075000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 2.0537E-02; max dE/dt= 3.5572E-02; dE/dt below (all hartree)
|
|
1 -0.035571726338 0.000000000000 0.000000000000
|
|
2 0.035571726338 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.39688290644250 0.00000000000000 0.00000000000000
|
|
2 0.39688290644250 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00355717263385 -0.00000000000000 -0.00000000000000
|
|
2 -0.00355717263385 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.0537346E-03 3.5571726E-03 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.18291715596326 -0.00000000000000 -0.00000000000000
|
|
2 -0.18291715596326 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0560727E-01 1.8291716E-01 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file tbase1_2o_DS11_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.36084 Average Vxc (hartree)= -0.07552
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.36084
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 11, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.71564583642757E-01
|
|
hartree : 6.92816172809372E-01
|
|
xc : -6.23787637651665E-01
|
|
Ewald energy : 1.04077650936584E-01
|
|
psp_core : 1.41966018330111E-03
|
|
local_psp : -2.11317983014690E+00
|
|
non_local_psp : -1.51174534760102E-01
|
|
total_energy : -1.11826393498666E+00
|
|
total_energy_eV : -3.04295091917160E+01
|
|
band_energy : -7.21679047142734E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.47214934E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.33676465E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.33676465E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.0931E+00 GPa]
|
|
- sigma(1 1)= 1.31575154E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.81709888E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 9.81709888E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 12 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 12, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tbase1_2o_DS11_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 12, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1177299868612 -1.118E+00 1.918E-10 6.812E-02
|
|
ETOT 2 -1.1177824581042 -5.247E-05 1.295E-11 7.806E-04
|
|
ETOT 3 -1.1177837006321 -1.243E-06 6.497E-09 1.127E-04
|
|
ETOT 4 -1.1177837210417 -2.041E-08 7.748E-11 2.698E-06
|
|
ETOT 5 -1.1177837211068 -6.503E-11 4.662E-14 5.255E-08
|
|
|
|
At SCF step 5, etot is converged :
|
|
for the second time, diff in etot= 6.503E-11 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 6.51067042E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.30152156E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.30152156E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 12, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -6.503E-11, res2: 5.255E-08, residm: 4.662E-14, diffor: null, }
|
|
etotal : -1.11778372E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.56836142E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 6.51067042E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.30152156E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.30152156E-05, ]
|
|
pressure_GPa: -1.2861E+00
|
|
xred :
|
|
- [ -7.7500E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 7.7500E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.53304566E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -1.53304566E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.53304566E-02, max: 1.53304566E-02, mean: 1.53304566E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.37061614
|
|
2 2.00000 1.37061614
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 46.617E-15; max= 46.617E-15
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.077500000000 0.000000000000 0.000000000000
|
|
0.077500000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 8.8510E-02; max dE/dt= 1.5330E-01; dE/dt below (all hartree)
|
|
1 -0.153304566451 0.000000000000 0.000000000000
|
|
2 0.153304566451 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.41011233665725 0.00000000000000 0.00000000000000
|
|
2 0.41011233665725 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.01533045664513 -0.00000000000000 -0.00000000000000
|
|
2 -0.01533045664513 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 8.8510433E-03 1.5330457E-02 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.78832371037168 -0.00000000000000 -0.00000000000000
|
|
2 -0.78832371037168 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 4.5513891E-01 7.8832371E-01 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file tbase1_2o_DS12_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.35684 Average Vxc (hartree)= -0.07649
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.35684
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 12, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.50974806604901E-01
|
|
hartree : 6.76903738323645E-01
|
|
xc : -6.16565041226348E-01
|
|
Ewald energy : 8.29138901988734E-02
|
|
psp_core : 1.41966018330111E-03
|
|
local_psp : -2.06695541033364E+00
|
|
non_local_psp : -1.46475364857507E-01
|
|
total_energy : -1.11778372110678E+00
|
|
total_energy_eV : -3.04164419074957E+01
|
|
band_energy : -7.13672283608679E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 6.51067042E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.30152156E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.30152156E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.2861E+00 GPa]
|
|
- sigma(1 1)= 1.91550505E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.71341016E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 9.71341016E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 13 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 13, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 12.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tbase1_2o_DS12_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 13, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1167089053886 -1.117E+00 1.971E-10 6.572E-02
|
|
ETOT 2 -1.1167589267067 -5.002E-05 1.193E-11 7.066E-04
|
|
ETOT 3 -1.1167600440583 -1.117E-06 5.859E-09 1.080E-04
|
|
ETOT 4 -1.1167600632453 -1.919E-08 7.731E-11 1.623E-06
|
|
ETOT 5 -1.1167600632575 -1.212E-11 7.295E-15 3.793E-08
|
|
|
|
At SCF step 5, etot is converged :
|
|
for the second time, diff in etot= 1.212E-11 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 8.34393770E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.27836497E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.27836497E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 13, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -1.212E-11, res2: 3.793E-08, residm: 7.295E-15, diffor: null, }
|
|
etotal : -1.11676006E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.53008707E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 8.34393770E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.27836497E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.27836497E-05, ]
|
|
pressure_GPa: -1.4613E+00
|
|
xred :
|
|
- [ -8.0000E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 8.0000E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 2.53534595E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -2.53534595E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 2.53534595E-02, max: 2.53534595E-02, mean: 2.53534595E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.34848755
|
|
2 2.00000 1.34848755
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 72.945E-16; max= 72.945E-16
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.080000000000 0.000000000000 0.000000000000
|
|
0.080000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 1.4638E-01; max dE/dt= 2.5353E-01; dE/dt below (all hartree)
|
|
1 -0.253534594660 0.000000000000 0.000000000000
|
|
2 0.253534594660 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.42334176687200 0.00000000000000 0.00000000000000
|
|
2 0.42334176687200 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.02535345946595 -0.00000000000000 -0.00000000000000
|
|
2 -0.02535345946595 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.4637827E-02 2.5353459E-02 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 1.30372719479977 -0.00000000000000 -0.00000000000000
|
|
2 -1.30372719479977 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 7.5270725E-01 1.3037272E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file tbase1_2o_DS13_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.35301 Average Vxc (hartree)= -0.07744
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.35301
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 13, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.31687933877329E-01
|
|
hartree : 6.61532723603500E-01
|
|
xc : -6.09604551489572E-01
|
|
Ewald energy : 6.31069593743018E-02
|
|
psp_core : 1.41966018330111E-03
|
|
local_psp : -2.02268542893150E+00
|
|
non_local_psp : -1.42217359874814E-01
|
|
total_energy : -1.11676006325745E+00
|
|
total_energy_eV : -3.03885867608164E+01
|
|
band_energy : -7.06017414175743E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 8.34393770E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.27836497E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.27836497E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.4613E+00 GPa]
|
|
- sigma(1 1)= 2.45487081E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.64528111E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 9.64528111E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 14 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 14, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 13.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tbase1_2o_DS13_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 14, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1152235657969 -1.115E+00 2.007E-10 6.342E-02
|
|
ETOT 2 -1.1152712760705 -4.771E-05 1.071E-11 6.539E-04
|
|
ETOT 3 -1.1152722794406 -1.003E-06 5.293E-09 1.043E-04
|
|
ETOT 4 -1.1152722974940 -1.805E-08 7.126E-11 1.415E-06
|
|
ETOT 5 -1.1152722975050 -1.099E-11 6.487E-15 3.297E-08
|
|
|
|
At SCF step 5, etot is converged :
|
|
for the second time, diff in etot= 1.099E-11 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 9.99671851E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.26414693E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.26414693E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 14, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -1.099E-11, res2: 3.297E-08, residm: 6.487E-15, diffor: null, }
|
|
etotal : -1.11527230E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.49349147E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 9.99671851E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.26414693E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.26414693E-05, ]
|
|
pressure_GPa: -1.6206E+00
|
|
xred :
|
|
- [ -8.2500E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 8.2500E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 3.39414518E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -3.39414518E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 3.39414518E-02, max: 3.39414518E-02, mean: 3.39414518E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.32622040
|
|
2 2.00000 1.32622040
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 64.868E-16; max= 64.868E-16
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.082500000000 0.000000000000 0.000000000000
|
|
0.082500000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 1.9596E-01; max dE/dt= 3.3941E-01; dE/dt below (all hartree)
|
|
1 -0.339414518007 0.000000000000 0.000000000000
|
|
2 0.339414518007 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.43657119708675 0.00000000000000 0.00000000000000
|
|
2 0.43657119708675 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.03394145180075 -0.00000000000000 -0.00000000000000
|
|
2 -0.03394145180075 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.9596106E-02 3.3941452E-02 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 1.74533947933378 -0.00000000000000 -0.00000000000000
|
|
2 -1.74533947933378 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0076722E+00 1.7453395E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file tbase1_2o_DS14_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.34935 Average Vxc (hartree)= -0.07838
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.34935
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 14, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.13604633468118E-01
|
|
hartree : 6.46678210532714E-01
|
|
xc : -6.02893781598204E-01
|
|
Ewald energy : 4.45348204057015E-02
|
|
psp_core : 1.41966018330111E-03
|
|
local_psp : -1.98026777982916E+00
|
|
non_local_psp : -1.38348060667482E-01
|
|
total_energy : -1.11527229750501E+00
|
|
total_energy_eV : -3.03481025958330E+01
|
|
band_energy : -6.98698293448234E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 9.99671851E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.26414693E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.26414693E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.6206E+00 GPa]
|
|
- sigma(1 1)= 2.94113563E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.60345021E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 9.60345021E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 15 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 15, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 14.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tbase1_2o_DS14_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 15, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1133391938643 -1.113E+00 2.026E-10 6.129E-02
|
|
ETOT 2 -1.1133847439151 -4.555E-05 9.234E-12 6.075E-04
|
|
ETOT 3 -1.1133856443282 -9.004E-07 4.790E-09 1.009E-04
|
|
ETOT 4 -1.1133856613260 -1.700E-08 6.570E-11 1.228E-06
|
|
|
|
At SCF step 4, etot is converged :
|
|
for the second time, diff in etot= 1.700E-08 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.14912326E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.25624538E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.25624538E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 15, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -1.700E-08, res2: 1.228E-06, residm: 6.570E-11, diffor: null, }
|
|
etotal : -1.11338566E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.45860653E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.14912326E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.25624538E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.25624538E-05, ]
|
|
pressure_GPa: -1.7656E+00
|
|
xred :
|
|
- [ -8.5000E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 8.5000E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 4.13445001E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -4.13445001E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 4.13445001E-02, max: 4.13445001E-02, mean: 4.13445001E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.31074011
|
|
2 2.00000 1.31074011
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 65.696E-12; max= 65.696E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.085000000000 0.000000000000 0.000000000000
|
|
0.085000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 2.3870E-01; max dE/dt= 4.1345E-01; dE/dt below (all hartree)
|
|
1 -0.413445000691 0.000000000000 0.000000000000
|
|
2 0.413445000691 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.44980062730150 0.00000000000000 0.00000000000000
|
|
2 0.44980062730150 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.04134450006909 -0.00000000000000 -0.00000000000000
|
|
2 -0.04134450006909 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.3870258E-02 4.1344500E-02 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 2.12601949520350 -0.00000000000000 -0.00000000000000
|
|
2 -2.12601949520350 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.2274579E+00 2.1260195E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file tbase1_2o_DS15_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.34586 Average Vxc (hartree)= -0.07930
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.34586
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 15, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.96624996036857E-01
|
|
hartree : 6.32312874651516E-01
|
|
xc : -5.96419031714792E-01
|
|
Ewald energy : 2.70898157112294E-02
|
|
psp_core : 1.41966018330111E-03
|
|
local_psp : -1.93959548856048E+00
|
|
non_local_psp : -1.34818487633590E-01
|
|
total_energy : -1.11338566132596E+00
|
|
total_energy_eV : -3.02967646145606E+01
|
|
band_energy : -6.91721305504145E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.14912326E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.25624538E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.25624538E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.7656E+00 GPa]
|
|
- sigma(1 1)= 3.38083679E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.58020304E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 9.58020304E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 16 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 16, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 15.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tbase1_2o_DS15_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 16, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1111098528985 -1.111E+00 2.031E-10 5.933E-02
|
|
ETOT 2 -1.1111533905977 -4.354E-05 7.396E-12 5.665E-04
|
|
ETOT 3 -1.1111541983175 -8.077E-07 4.347E-09 9.789E-05
|
|
ETOT 4 -1.1111542143669 -1.605E-08 6.085E-11 1.065E-06
|
|
|
|
At SCF step 4, etot is converged :
|
|
for the second time, diff in etot= 1.605E-08 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.28471234E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.25220954E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.25220954E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 16, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -1.605E-08, res2: 1.065E-06, residm: 6.085E-11, diffor: null, }
|
|
etotal : -1.11115421E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.42505423E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.28471234E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.25220954E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.25220954E-05, ]
|
|
pressure_GPa: -1.8978E+00
|
|
xred :
|
|
- [ -8.7500E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 8.7500E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 4.77623230E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -4.77623230E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 4.77623230E-02, max: 4.77623230E-02, mean: 4.77623230E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.27259833
|
|
2 2.00000 1.27259833
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 60.849E-12; max= 60.849E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.087500000000 0.000000000000 0.000000000000
|
|
0.087500000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 2.7576E-01; max dE/dt= 4.7762E-01; dE/dt below (all hartree)
|
|
1 -0.477623229927 0.000000000000 0.000000000000
|
|
2 0.477623229927 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.46303005751625 0.00000000000000 0.00000000000000
|
|
2 0.46303005751625 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.04776232299271 -0.00000000000000 -0.00000000000000
|
|
2 -0.04776232299271 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.7575590E-02 4.7762323E-02 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 2.45603719113853 -0.00000000000000 -0.00000000000000
|
|
2 -2.45603719113853 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.4179937E+00 2.4560372E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file tbase1_2o_DS16_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.34251 Average Vxc (hartree)= -0.08021
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.34251
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 16, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.80658630062955E-01
|
|
hartree : 6.18412801661249E-01
|
|
xc : -5.90168183851301E-01
|
|
Ewald energy : 1.06766146286162E-02
|
|
psp_core : 1.41966018330111E-03
|
|
local_psp : -1.90056886783090E+00
|
|
non_local_psp : -1.31584869220792E-01
|
|
total_energy : -1.11115421436687E+00
|
|
total_energy_eV : -3.02360438547937E+01
|
|
band_energy : -6.85010846071981E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.28471234E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.25220954E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.25220954E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.8978E+00 GPa]
|
|
- sigma(1 1)= 3.77975355E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.56832919E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 9.56832919E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 17 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 17, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 16.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tbase1_2o_DS16_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 17, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1085808302221 -1.109E+00 2.022E-10 5.752E-02
|
|
ETOT 2 -1.1086225120749 -4.168E-05 5.544E-12 5.300E-04
|
|
ETOT 3 -1.1086232369960 -7.249E-07 3.957E-09 9.515E-05
|
|
ETOT 4 -1.1086232521881 -1.519E-08 5.672E-11 9.260E-07
|
|
|
|
At SCF step 4, etot is converged :
|
|
for the second time, diff in etot= 1.519E-08 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.40818138E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.25025819E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.25025819E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 17, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -1.519E-08, res2: 9.260E-07, residm: 5.672E-11, diffor: null, }
|
|
etotal : -1.10862325E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.39288290E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.40818138E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.25025819E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.25025819E-05, ]
|
|
pressure_GPa: -2.0185E+00
|
|
xred :
|
|
- [ -9.0000E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 9.0000E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 5.33479702E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -5.33479702E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 5.33479702E-02, max: 5.33479702E-02, mean: 5.33479702E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.24243612
|
|
2 2.00000 1.24243612
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 56.723E-12; max= 56.723E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.090000000000 0.000000000000 0.000000000000
|
|
0.090000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 3.0800E-01; max dE/dt= 5.3348E-01; dE/dt below (all hartree)
|
|
1 -0.533479702013 0.000000000000 0.000000000000
|
|
2 0.533479702013 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.47625948773100 0.00000000000000 0.00000000000000
|
|
2 0.47625948773100 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.05334797020131 -0.00000000000000 -0.00000000000000
|
|
2 -0.05334797020131 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 3.0800465E-02 5.3347970E-02 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 2.74326269486874 -0.00000000000000 -0.00000000000000
|
|
2 -2.74326269486874 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.5838235E+00 2.7432627E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file tbase1_2o_DS17_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.33929 Average Vxc (hartree)= -0.08110
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.33929
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 17, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.65613918083613E-01
|
|
hartree : 6.04951009574299E-01
|
|
xc : -5.84127513255761E-01
|
|
Ewald energy : -4.78949786879616E-03
|
|
psp_core : 1.41966018330111E-03
|
|
local_psp : -1.86308408111817E+00
|
|
non_local_psp : -1.28606747786602E-01
|
|
total_energy : -1.10862325218811E+00
|
|
total_energy_eV : -3.01671728714123E+01
|
|
band_energy : -6.78576579121127E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.40818138E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.25025819E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.25025819E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.0185E+00 GPa]
|
|
- sigma(1 1)= 4.14301196E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.56258815E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 9.56258815E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 18 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 18, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 17.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tbase1_2o_DS17_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 18, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1057906535698 -1.106E+00 2.002E-10 5.587E-02
|
|
ETOT 2 -1.1058306233498 -3.997E-05 5.361E-12 4.977E-04
|
|
ETOT 3 -1.1058312734502 -6.501E-07 3.604E-09 9.254E-05
|
|
ETOT 4 -1.1058312878485 -1.440E-08 5.317E-11 8.109E-07
|
|
|
|
At SCF step 4, etot is converged :
|
|
for the second time, diff in etot= 1.440E-08 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.52104942E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.24888630E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.24888630E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 18, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -1.440E-08, res2: 8.109E-07, residm: 5.317E-11, diffor: null, }
|
|
etotal : -1.10583129E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.36200889E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.52104942E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.24888630E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.24888630E-05, ]
|
|
pressure_GPa: -2.1289E+00
|
|
xred :
|
|
- [ -9.2500E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 9.2500E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 5.82198287E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -5.82198287E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 5.82198287E-02, max: 5.82198287E-02, mean: 5.82198287E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.22800170
|
|
2 2.00000 1.22800170
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 53.165E-12; max= 53.165E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.092500000000 0.000000000000 0.000000000000
|
|
0.092500000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 3.3613E-01; max dE/dt= 5.8220E-01; dE/dt below (all hartree)
|
|
1 -0.582198286592 0.000000000000 0.000000000000
|
|
2 0.582198286592 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.48948891794575 0.00000000000000 0.00000000000000
|
|
2 0.48948891794575 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.05821982865923 -0.00000000000000 -0.00000000000000
|
|
2 -0.05821982865923 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 3.3613234E-02 5.8219829E-02 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 2.99378370835550 -0.00000000000000 -0.00000000000000
|
|
2 -2.99378370835550 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.7284618E+00 2.9937837E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file tbase1_2o_DS18_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.33620 Average Vxc (hartree)= -0.08198
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.33620
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 18, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.51407842835286E-01
|
|
hartree : 5.91903149141564E-01
|
|
xc : -5.78284540639448E-01
|
|
Ewald energy : -1.93840549378140E-02
|
|
psp_core : 1.41966018330111E-03
|
|
local_psp : -1.82704478167816E+00
|
|
non_local_psp : -1.25848562753239E-01
|
|
total_energy : -1.10583128784851E+00
|
|
total_energy_eV : -3.00911996580439E+01
|
|
band_energy : -6.72401778280426E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.52104942E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.24888630E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.24888630E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.1289E+00 GPa]
|
|
- sigma(1 1)= 4.47508115E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.55855189E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 9.55855189E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 19 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 19, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 18.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tbase1_2o_DS18_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 19, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1027726726023 -1.103E+00 1.975E-10 5.435E-02
|
|
ETOT 2 -1.1028110647308 -3.839E-05 6.182E-12 4.695E-04
|
|
ETOT 3 -1.1028116478033 -5.831E-07 3.299E-09 9.005E-05
|
|
ETOT 4 -1.1028116614860 -1.368E-08 5.007E-11 7.285E-07
|
|
|
|
At SCF step 4, etot is converged :
|
|
for the second time, diff in etot= 1.368E-08 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.62462812E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.24695103E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.24695103E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 19, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -1.368E-08, res2: 7.285E-07, residm: 5.007E-11, diffor: null, }
|
|
etotal : -1.10281166E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.33235651E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.62462812E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.24695103E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.24695103E-05, ]
|
|
pressure_GPa: -2.2301E+00
|
|
xred :
|
|
- [ -9.5000E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 9.5000E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 6.24674935E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -6.24674935E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 6.24674935E-02, max: 6.24674935E-02, mean: 6.24674935E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.18566354
|
|
2 2.00000 1.18566354
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.074E-12; max= 50.074E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.095000000000 0.000000000000 0.000000000000
|
|
0.095000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 3.6066E-01; max dE/dt= 6.2467E-01; dE/dt below (all hartree)
|
|
1 -0.624674934509 0.000000000000 0.000000000000
|
|
2 0.624674934509 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.50271834816050 0.00000000000000 0.00000000000000
|
|
2 0.50271834816050 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.06246749345089 -0.00000000000000 -0.00000000000000
|
|
2 -0.06246749345089 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 3.6065624E-02 6.2467493E-02 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 3.21220739569137 -0.00000000000000 -0.00000000000000
|
|
2 -3.21220739569137 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.8545688E+00 3.2122074E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file tbase1_2o_DS19_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.33324 Average Vxc (hartree)= -0.08285
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.33324
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 19, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.37964448495207E-01
|
|
hartree : 5.79246456014303E-01
|
|
xc : -5.72627551107213E-01
|
|
Ewald energy : -3.31746152334626E-02
|
|
psp_core : 1.41966018330111E-03
|
|
local_psp : -1.79236078569980E+00
|
|
non_local_psp : -1.23279274138352E-01
|
|
total_energy : -1.10281166148602E+00
|
|
total_energy_eV : -3.00090314459804E+01
|
|
band_energy : -6.66471302482352E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.62462812E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.24695103E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.24695103E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.2301E+00 GPa]
|
|
- sigma(1 1)= 4.77982015E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.55285815E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 9.55285815E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 20 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 20, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 19.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tbase1_2o_DS19_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 20, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.0995563528809 -1.100E+00 1.938E-10 5.297E-02
|
|
ETOT 2 -1.0995932908122 -3.694E-05 4.772E-13 4.447E-04
|
|
ETOT 3 -1.0995938146592 -5.238E-07 3.040E-09 8.789E-05
|
|
ETOT 4 -1.0995938277247 -1.307E-08 4.756E-11 6.709E-07
|
|
|
|
At SCF step 4, etot is converged :
|
|
for the second time, diff in etot= 1.307E-08 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.72003484E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.24364961E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.24364961E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 20, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -1.307E-08, res2: 6.709E-07, residm: 4.756E-11, diffor: null, }
|
|
etotal : -1.09959383E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.30385803E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.72003484E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.24364961E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.24364961E-05, ]
|
|
pressure_GPa: -2.3230E+00
|
|
xred :
|
|
- [ -9.7500E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 9.7500E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 6.61577636E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -6.61577636E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 6.61577636E-02, max: 6.61577636E-02, mean: 6.61577636E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.15073747
|
|
2 2.00000 1.15073747
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 47.563E-12; max= 47.563E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.097500000000 0.000000000000 0.000000000000
|
|
0.097500000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 3.8196E-01; max dE/dt= 6.6158E-01; dE/dt below (all hartree)
|
|
1 -0.661577635556 0.000000000000 0.000000000000
|
|
2 0.661577635556 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.51594777837525 0.00000000000000 0.00000000000000
|
|
2 0.51594777837525 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.06615776355561 -0.00000000000000 -0.00000000000000
|
|
2 -0.06615776355561 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 3.8196203E-02 6.6157764E-02 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 3.40196869821276 -0.00000000000000 -0.00000000000000
|
|
2 -3.40196869821276 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.9641275E+00 3.4019687E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file tbase1_2o_DS20_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.33039 Average Vxc (hartree)= -0.08370
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.33039
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 20, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.25215394092702E-01
|
|
hartree : 5.66960019815400E-01
|
|
xc : -5.67145763031339E-01
|
|
Ewald energy : -4.62217845141600E-02
|
|
psp_core : 1.41966018330111E-03
|
|
local_psp : -1.75894906257764E+00
|
|
non_local_psp : -1.20872291692926E-01
|
|
total_energy : -1.09959382772466E+00
|
|
total_energy_eV : -2.99214697363025E+01
|
|
band_energy : -6.60771605636446E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.72003484E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.24364961E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.24364961E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.3230E+00 GPa]
|
|
- sigma(1 1)= 5.06051637E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.54314503E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 9.54314503E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 21 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 21, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 20.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tbase1_2o_DS20_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 21, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.0961682827942 -1.096E+00 1.886E-10 5.169E-02
|
|
ETOT 2 -1.0962038804908 -3.560E-05 4.627E-13 4.232E-04
|
|
ETOT 3 -1.0962043506599 -4.702E-07 2.801E-09 8.578E-05
|
|
ETOT 4 -1.0962043631454 -1.249E-08 4.532E-11 6.280E-07
|
|
|
|
At SCF step 4, etot is converged :
|
|
for the second time, diff in etot= 1.249E-08 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.80820666E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.23849974E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.23849974E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 21, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -1.249E-08, res2: 6.280E-07, residm: 4.532E-11, diffor: null, }
|
|
etotal : -1.09620436E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.27645213E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.80820666E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.23849974E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.23849974E-05, ]
|
|
pressure_GPa: -2.4085E+00
|
|
xred :
|
|
- [ -1.0000E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 6.93397944E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -6.93397944E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 6.93397944E-02, max: 6.93397944E-02, mean: 6.93397944E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.13923310
|
|
2 2.00000 1.13923310
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 45.319E-12; max= 45.319E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.100000000000 0.000000000000 0.000000000000
|
|
0.100000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 4.0033E-01; max dE/dt= 6.9340E-01; dE/dt below (all hartree)
|
|
1 -0.693397943742 0.000000000000 0.000000000000
|
|
2 0.693397943742 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.52917720859000 0.00000000000000 0.00000000000000
|
|
2 0.52917720859000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.06933979437422 -0.00000000000000 -0.00000000000000
|
|
2 -0.06933979437422 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 4.0033349E-02 6.9339794E-02 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 3.56559528804710 -0.00000000000000 -0.00000000000000
|
|
2 -3.56559528804710 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.0585974E+00 3.5655953E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file tbase1_2o_DS21_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.32765 Average Vxc (hartree)= -0.08453
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.32765
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 21, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.13100106498615E-01
|
|
hartree : 5.55024840661353E-01
|
|
xc : -5.61829389166379E-01
|
|
Ewald energy : -5.85800839913710E-02
|
|
psp_core : 1.41966018330111E-03
|
|
local_psp : -1.72673418947073E+00
|
|
non_local_psp : -1.18605307860233E-01
|
|
total_energy : -1.09620436314544E+00
|
|
total_energy_eV : -2.98292377145575E+01
|
|
band_energy : -6.55290425699783E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.80820666E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.23849974E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.23849974E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.4085E+00 GPa]
|
|
- sigma(1 1)= 5.31992678E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.52799359E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 9.52799359E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
|
|
amu 1.00794000E+00
|
|
diemac 2.00000000E+00
|
|
ecut 1.00000000E+01 Hartree
|
|
etotal1 -1.0557522713E+00
|
|
etotal2 -1.0719698068E+00
|
|
etotal3 -1.0847711611E+00
|
|
etotal4 -1.0947672022E+00
|
|
etotal5 -1.1024550352E+00
|
|
etotal6 -1.1082397355E+00
|
|
etotal7 -1.1124515924E+00
|
|
etotal8 -1.1153599391E+00
|
|
etotal9 -1.1171843464E+00
|
|
etotal10 -1.1181037489E+00
|
|
etotal11 -1.1182639350E+00
|
|
etotal12 -1.1177837211E+00
|
|
etotal13 -1.1167600633E+00
|
|
etotal14 -1.1152722975E+00
|
|
etotal15 -1.1133856613E+00
|
|
etotal16 -1.1111542144E+00
|
|
etotal17 -1.1086232522E+00
|
|
etotal18 -1.1058312878E+00
|
|
etotal19 -1.1028116615E+00
|
|
etotal20 -1.0995938277E+00
|
|
etotal21 -1.0962043631E+00
|
|
fcart1 -3.6326051975E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
3.6326051975E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 -2.8793693306E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
2.8793693306E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart3 -2.2614351827E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
2.2614351827E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart4 -1.7534730276E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
1.7534730276E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart5 -1.3350937344E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
1.3350937344E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart6 -9.8973966777E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
9.8973966777E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart7 -7.0393444373E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
7.0393444373E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart8 -4.6668333714E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
4.6668333714E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart9 -2.6901007331E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
2.6901007331E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart10 -1.0358194799E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
1.0358194799E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart11 3.5571726338E-03 -0.0000000000E+00 -0.0000000000E+00
|
|
-3.5571726338E-03 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart12 1.5330456645E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
-1.5330456645E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart13 2.5353459466E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
-2.5353459466E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart14 3.3941451801E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
-3.3941451801E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart15 4.1344500069E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
-4.1344500069E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart16 4.7762322993E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
-4.7762322993E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart17 5.3347970201E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
-5.3347970201E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart18 5.8219828659E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
-5.8219828659E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart19 6.2467493451E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
-6.2467493451E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart20 6.6157763556E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
-6.6157763556E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart21 6.9339794374E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
-6.9339794374E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
getwfk -1
|
|
istwfk 2
|
|
ixc -1012
|
|
jdtset 1 2 3 4 5 6 7 8 9 10
|
|
11 12 13 14 15 16 17 18 19 20
|
|
21
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom 2
|
|
nband 1
|
|
ndtset 21
|
|
ngfft 30 30 30
|
|
nkpt 1
|
|
nstep 10
|
|
nsym 16
|
|
ntypat 1
|
|
occ 2.000000
|
|
spgroup 123
|
|
strten1 -3.4938166989E-04 5.2781207986E-05 5.2781207986E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 -2.8748473964E-04 4.8818665239E-05 4.8818665239E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 -2.3211422890E-04 4.5437066074E-05 4.5437066074E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 -1.8259013230E-04 4.2586399112E-05 4.2586399112E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 -1.3830335117E-04 4.0220752021E-05 4.0220752021E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten6 -9.8706908297E-05 3.8287963498E-05 3.8287963498E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten7 -6.3306047096E-05 3.6736378899E-05 3.6736378899E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten8 -3.1652109853E-05 3.5515351265E-05 3.5515351265E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten9 -3.3374258760E-06 3.4577046689E-05 3.4577046689E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten10 2.2008345544E-05 3.3875165732E-05 3.3875165732E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten11 4.4721493414E-05 3.3367646488E-05 3.3367646488E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten12 6.5106704226E-05 3.3015215624E-05 3.3015215624E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten13 8.3439376971E-05 3.2783649659E-05 3.2783649659E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten14 9.9967185060E-05 3.2641469292E-05 3.2641469292E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten15 1.1491232606E-04 3.2562453771E-05 3.2562453771E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten16 1.2847123369E-04 3.2522095368E-05 3.2522095368E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten17 1.4081813797E-04 3.2502581949E-05 3.2502581949E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten18 1.5210494218E-04 3.2488863002E-05 3.2488863002E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten19 1.6246281197E-04 3.2469510345E-05 3.2469510345E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten20 1.7200348419E-04 3.2436496141E-05 3.2436496141E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten21 1.8082066649E-04 3.2384997412E-05 3.2384997412E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
|
|
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
|
|
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
|
|
toldfe 1.00000000E-06 Hartree
|
|
typat 1 1
|
|
xangst1 -2.6458860429E-01 0.0000000000E+00 0.0000000000E+00
|
|
2.6458860429E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst2 -2.7781803451E-01 0.0000000000E+00 0.0000000000E+00
|
|
2.7781803451E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst3 -2.9104746472E-01 0.0000000000E+00 0.0000000000E+00
|
|
2.9104746472E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst4 -3.0427689494E-01 0.0000000000E+00 0.0000000000E+00
|
|
3.0427689494E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst5 -3.1750632515E-01 0.0000000000E+00 0.0000000000E+00
|
|
3.1750632515E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst6 -3.3073575537E-01 0.0000000000E+00 0.0000000000E+00
|
|
3.3073575537E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst7 -3.4396518558E-01 0.0000000000E+00 0.0000000000E+00
|
|
3.4396518558E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst8 -3.5719461580E-01 0.0000000000E+00 0.0000000000E+00
|
|
3.5719461580E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst9 -3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
|
|
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst10 -3.8365347623E-01 0.0000000000E+00 0.0000000000E+00
|
|
3.8365347623E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst11 -3.9688290644E-01 0.0000000000E+00 0.0000000000E+00
|
|
3.9688290644E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst12 -4.1011233666E-01 0.0000000000E+00 0.0000000000E+00
|
|
4.1011233666E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst13 -4.2334176687E-01 0.0000000000E+00 0.0000000000E+00
|
|
4.2334176687E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst14 -4.3657119709E-01 0.0000000000E+00 0.0000000000E+00
|
|
4.3657119709E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst15 -4.4980062730E-01 0.0000000000E+00 0.0000000000E+00
|
|
4.4980062730E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst16 -4.6303005752E-01 0.0000000000E+00 0.0000000000E+00
|
|
4.6303005752E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst17 -4.7625948773E-01 0.0000000000E+00 0.0000000000E+00
|
|
4.7625948773E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst18 -4.8948891795E-01 0.0000000000E+00 0.0000000000E+00
|
|
4.8948891795E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst19 -5.0271834816E-01 0.0000000000E+00 0.0000000000E+00
|
|
5.0271834816E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst20 -5.1594777838E-01 0.0000000000E+00 0.0000000000E+00
|
|
5.1594777838E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst21 -5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
|
|
5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart1 -5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
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xcart5 -6.0000000000E-01 0.0000000000E+00 0.0000000000E+00
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xcart6 -6.2500000000E-01 0.0000000000E+00 0.0000000000E+00
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xcart7 -6.5000000000E-01 0.0000000000E+00 0.0000000000E+00
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6.5000000000E-01 0.0000000000E+00 0.0000000000E+00
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xcart8 -6.7500000000E-01 0.0000000000E+00 0.0000000000E+00
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6.7500000000E-01 0.0000000000E+00 0.0000000000E+00
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xcart9 -7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
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7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
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xcart10 -7.2500000000E-01 0.0000000000E+00 0.0000000000E+00
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7.2500000000E-01 0.0000000000E+00 0.0000000000E+00
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xcart11 -7.5000000000E-01 0.0000000000E+00 0.0000000000E+00
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7.5000000000E-01 0.0000000000E+00 0.0000000000E+00
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xcart12 -7.7500000000E-01 0.0000000000E+00 0.0000000000E+00
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7.7500000000E-01 0.0000000000E+00 0.0000000000E+00
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xcart13 -8.0000000000E-01 0.0000000000E+00 0.0000000000E+00
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8.0000000000E-01 0.0000000000E+00 0.0000000000E+00
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xcart14 -8.2500000000E-01 0.0000000000E+00 0.0000000000E+00
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8.2500000000E-01 0.0000000000E+00 0.0000000000E+00
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xcart15 -8.5000000000E-01 0.0000000000E+00 0.0000000000E+00
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8.5000000000E-01 0.0000000000E+00 0.0000000000E+00
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xcart16 -8.7500000000E-01 0.0000000000E+00 0.0000000000E+00
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8.7500000000E-01 0.0000000000E+00 0.0000000000E+00
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xcart17 -9.0000000000E-01 0.0000000000E+00 0.0000000000E+00
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9.0000000000E-01 0.0000000000E+00 0.0000000000E+00
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xcart18 -9.2500000000E-01 0.0000000000E+00 0.0000000000E+00
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9.2500000000E-01 0.0000000000E+00 0.0000000000E+00
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xcart19 -9.5000000000E-01 0.0000000000E+00 0.0000000000E+00
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9.5000000000E-01 0.0000000000E+00 0.0000000000E+00
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xcart20 -9.7500000000E-01 0.0000000000E+00 0.0000000000E+00
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9.7500000000E-01 0.0000000000E+00 0.0000000000E+00
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xcart21 -1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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xred1 -5.0000000000E-02 0.0000000000E+00 0.0000000000E+00
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5.0000000000E-02 0.0000000000E+00 0.0000000000E+00
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xred2 -5.2500000000E-02 0.0000000000E+00 0.0000000000E+00
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5.2500000000E-02 0.0000000000E+00 0.0000000000E+00
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xred3 -5.5000000000E-02 0.0000000000E+00 0.0000000000E+00
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5.5000000000E-02 0.0000000000E+00 0.0000000000E+00
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xred4 -5.7500000000E-02 0.0000000000E+00 0.0000000000E+00
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5.7500000000E-02 0.0000000000E+00 0.0000000000E+00
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xred5 -6.0000000000E-02 0.0000000000E+00 0.0000000000E+00
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6.0000000000E-02 0.0000000000E+00 0.0000000000E+00
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xred6 -6.2500000000E-02 0.0000000000E+00 0.0000000000E+00
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6.2500000000E-02 0.0000000000E+00 0.0000000000E+00
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xred7 -6.5000000000E-02 0.0000000000E+00 0.0000000000E+00
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6.5000000000E-02 0.0000000000E+00 0.0000000000E+00
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xred8 -6.7500000000E-02 0.0000000000E+00 0.0000000000E+00
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6.7500000000E-02 0.0000000000E+00 0.0000000000E+00
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xred9 -7.0000000000E-02 0.0000000000E+00 0.0000000000E+00
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7.0000000000E-02 0.0000000000E+00 0.0000000000E+00
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xred10 -7.2500000000E-02 0.0000000000E+00 0.0000000000E+00
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7.2500000000E-02 0.0000000000E+00 0.0000000000E+00
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xred11 -7.5000000000E-02 0.0000000000E+00 0.0000000000E+00
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7.5000000000E-02 0.0000000000E+00 0.0000000000E+00
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xred12 -7.7500000000E-02 0.0000000000E+00 0.0000000000E+00
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7.7500000000E-02 0.0000000000E+00 0.0000000000E+00
|
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xred13 -8.0000000000E-02 0.0000000000E+00 0.0000000000E+00
|
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8.0000000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred14 -8.2500000000E-02 0.0000000000E+00 0.0000000000E+00
|
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8.2500000000E-02 0.0000000000E+00 0.0000000000E+00
|
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xred15 -8.5000000000E-02 0.0000000000E+00 0.0000000000E+00
|
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8.5000000000E-02 0.0000000000E+00 0.0000000000E+00
|
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xred16 -8.7500000000E-02 0.0000000000E+00 0.0000000000E+00
|
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8.7500000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred17 -9.0000000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
9.0000000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred18 -9.2500000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
9.2500000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred19 -9.5000000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
9.5000000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred20 -9.7500000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
9.7500000000E-02 0.0000000000E+00 0.0000000000E+00
|
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xred21 -1.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
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1.0000000000E-01 0.0000000000E+00 0.0000000000E+00
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znucl 1.00000
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|
================================================================================
|
|
|
|
|
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- 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] Libxc: A library of exchange and correlation functionals for density functional theory.
|
|
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
|
|
- Comment: to be cited when LibXC is used (negative value of ixc)
|
|
- Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
|
|
-
|
|
- [2] 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
|
|
-
|
|
- [3] Optimized norm-conserving Vanderbilt pseudopotentials.
|
|
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
|
|
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
|
|
-
|
|
- [4] 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
|
|
-
|
|
- [5] 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= 4.2 wall= 10.5
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 120 WARNINGs and 68 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 4.2 wall= 10.5
|