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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h09 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t50/t50.abi
- output file -> t50.abo
- root for input files -> t50i
- root for output files -> t50o
DATASET 11 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 59 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.493 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 12 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 12.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 118 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.502 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 13 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 13.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 118 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.502 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 14 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 14.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 59 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.493 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 15 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 15.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 118 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.502 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 16 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 16.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 59 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.493 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 21 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 59 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.493 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 22 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 118 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.502 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 23 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 23.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 118 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.502 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 24 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 24.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 59 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.493 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 25 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 25.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 118 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.502 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 26 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 26.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 59 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.493 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 31 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 31.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 68 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.494 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 32 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 32.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 136 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.504 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 33 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 33.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 136 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.504 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 34 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 34.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 68 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.494 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 35 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 35.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 136 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.504 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 36 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 36.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 68 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.494 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 41 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 41.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 59 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.493 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 42 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 42.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 118 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.502 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 43 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 43.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 118 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.502 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 44 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 44.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 59 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.493 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 45 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 45.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 118 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.502 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 46 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 46.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 59 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.493 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 51 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 51.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 68 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.494 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 52 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 52.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 136 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.504 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 53 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 53.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 136 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.504 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 54 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 54.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 68 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.494 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 55 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 55.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 136 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.504 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 56 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 56.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 68 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.494 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 61 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 61.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 68 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.494 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 62 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 62.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 136 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.504 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 63 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 63.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 136 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.504 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 64 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 64.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 68 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.494 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 65 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 65.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 136 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.504 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 66 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 66.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 68 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.494 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 71 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 71.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 68 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.494 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 72 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 72.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 136 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.504 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 73 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 73.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 136 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.504 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 74 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 74.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 68 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.494 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 75 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 75.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 136 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.504 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 76 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 76.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 68 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.494 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 2.43050000E+01
diemac 1.00000000E+00
ecut 2.00000000E+00 Hartree
- fftalg11 400
- fftalg12 400
- fftalg13 401
- fftalg14 401
- fftalg15 402
- fftalg16 402
- fftalg21 400
- fftalg22 400
- fftalg23 401
- fftalg24 401
- fftalg25 402
- fftalg26 402
- fftalg31 400
- fftalg32 400
- fftalg33 401
- fftalg34 401
- fftalg35 402
- fftalg36 402
- fftalg41 400
- fftalg42 400
- fftalg43 401
- fftalg44 401
- fftalg45 402
- fftalg46 402
- fftalg51 400
- fftalg52 400
- fftalg53 401
- fftalg54 401
- fftalg55 402
- fftalg56 402
- fftalg61 400
- fftalg62 400
- fftalg63 401
- fftalg64 401
- fftalg65 402
- fftalg66 402
- fftalg71 400
- fftalg72 400
- fftalg73 401
- fftalg74 401
- fftalg75 402
- fftalg76 402
getwfk11 0
getwfk12 -1
getwfk13 -2
getwfk14 -3
getwfk15 -4
getwfk16 -5
getwfk21 0
getwfk22 -1
getwfk23 -2
getwfk24 -3
getwfk25 -4
getwfk26 -5
getwfk31 0
getwfk32 -1
getwfk33 -2
getwfk34 -3
getwfk35 -4
getwfk36 -5
getwfk41 0
getwfk42 -1
getwfk43 -2
getwfk44 -3
getwfk45 -4
getwfk46 -5
getwfk51 0
getwfk52 -1
getwfk53 -2
getwfk54 -3
getwfk55 -4
getwfk56 -5
getwfk61 0
getwfk62 -1
getwfk63 -2
getwfk64 -3
getwfk65 -4
getwfk66 -5
getwfk71 0
getwfk72 -1
getwfk73 -2
getwfk74 -3
getwfk75 -4
getwfk76 -5
intxc 1
istwfk11 3
istwfk12 1
istwfk13 1
istwfk14 3
istwfk15 1
istwfk16 3
istwfk21 4
istwfk22 1
istwfk23 1
istwfk24 4
istwfk25 1
istwfk26 4
istwfk31 5
istwfk32 1
istwfk33 1
istwfk34 5
istwfk35 1
istwfk36 5
istwfk41 6
istwfk42 1
istwfk43 1
istwfk44 6
istwfk45 1
istwfk46 6
istwfk51 7
istwfk52 1
istwfk53 1
istwfk54 7
istwfk55 1
istwfk56 7
istwfk61 8
istwfk62 1
istwfk63 1
istwfk64 8
istwfk65 1
istwfk66 8
istwfk71 9
istwfk72 1
istwfk73 1
istwfk74 9
istwfk75 1
istwfk76 9
jdtset 11 12 13 14 15 16 21 22 23 24
25 26 31 32 33 34 35 36 41 42
43 44 45 46 51 52 53 54 55 56
61 62 63 64 65 66 71 72 73 74
75 76
kpt11 5.00000000E-01 0.00000000E+00 0.00000000E+00
kpt12 5.00000000E-01 0.00000000E+00 0.00000000E+00
kpt13 5.00000000E-01 0.00000000E+00 0.00000000E+00
kpt14 5.00000000E-01 0.00000000E+00 0.00000000E+00
kpt15 5.00000000E-01 0.00000000E+00 0.00000000E+00
kpt16 5.00000000E-01 0.00000000E+00 0.00000000E+00
kpt21 0.00000000E+00 0.00000000E+00 5.00000000E-01
kpt22 0.00000000E+00 0.00000000E+00 5.00000000E-01
kpt23 0.00000000E+00 0.00000000E+00 5.00000000E-01
kpt24 0.00000000E+00 0.00000000E+00 5.00000000E-01
kpt25 0.00000000E+00 0.00000000E+00 5.00000000E-01
kpt26 0.00000000E+00 0.00000000E+00 5.00000000E-01
kpt31 5.00000000E-01 0.00000000E+00 5.00000000E-01
kpt32 5.00000000E-01 0.00000000E+00 5.00000000E-01
kpt33 5.00000000E-01 0.00000000E+00 5.00000000E-01
kpt34 5.00000000E-01 0.00000000E+00 5.00000000E-01
kpt35 5.00000000E-01 0.00000000E+00 5.00000000E-01
kpt36 5.00000000E-01 0.00000000E+00 5.00000000E-01
kpt41 0.00000000E+00 5.00000000E-01 0.00000000E+00
kpt42 0.00000000E+00 5.00000000E-01 0.00000000E+00
kpt43 0.00000000E+00 5.00000000E-01 0.00000000E+00
kpt44 0.00000000E+00 5.00000000E-01 0.00000000E+00
kpt45 0.00000000E+00 5.00000000E-01 0.00000000E+00
kpt46 0.00000000E+00 5.00000000E-01 0.00000000E+00
kpt51 5.00000000E-01 5.00000000E-01 0.00000000E+00
kpt52 5.00000000E-01 5.00000000E-01 0.00000000E+00
kpt53 5.00000000E-01 5.00000000E-01 0.00000000E+00
kpt54 5.00000000E-01 5.00000000E-01 0.00000000E+00
kpt55 5.00000000E-01 5.00000000E-01 0.00000000E+00
kpt56 5.00000000E-01 5.00000000E-01 0.00000000E+00
kpt61 0.00000000E+00 5.00000000E-01 5.00000000E-01
kpt62 0.00000000E+00 5.00000000E-01 5.00000000E-01
kpt63 0.00000000E+00 5.00000000E-01 5.00000000E-01
kpt64 0.00000000E+00 5.00000000E-01 5.00000000E-01
kpt65 0.00000000E+00 5.00000000E-01 5.00000000E-01
kpt66 0.00000000E+00 5.00000000E-01 5.00000000E-01
kpt71 5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt72 5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt73 5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt74 5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt75 5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt76 5.00000000E-01 5.00000000E-01 5.00000000E-01
kptopt 0
P mkmem 1
natom 1
nband 1
ndtset 42
ngfft 15 15 15
nkpt 1
nline 3
nstep 20
nsym 1
ntypat 1
occ 2.000000
spgroup 1
tolwfr 1.00000000E-14
typat 1
xangst 5.2917720859E-01 7.9376581289E-01 1.0583544172E+00
xcart 1.0000000000E+00 1.5000000000E+00 2.0000000000E+00
xred 1.0000000000E-01 1.5000000000E-01 2.0000000000E-01
znucl 12.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 11.
chkinp: Checking input parameters for consistency, jdtset= 12.
chkinp: Checking input parameters for consistency, jdtset= 13.
chkinp: Checking input parameters for consistency, jdtset= 14.
chkinp: Checking input parameters for consistency, jdtset= 15.
chkinp: Checking input parameters for consistency, jdtset= 16.
chkinp: Checking input parameters for consistency, jdtset= 21.
chkinp: Checking input parameters for consistency, jdtset= 22.
chkinp: Checking input parameters for consistency, jdtset= 23.
chkinp: Checking input parameters for consistency, jdtset= 24.
chkinp: Checking input parameters for consistency, jdtset= 25.
chkinp: Checking input parameters for consistency, jdtset= 26.
chkinp: Checking input parameters for consistency, jdtset= 31.
chkinp: Checking input parameters for consistency, jdtset= 32.
chkinp: Checking input parameters for consistency, jdtset= 33.
chkinp: Checking input parameters for consistency, jdtset= 34.
chkinp: Checking input parameters for consistency, jdtset= 35.
chkinp: Checking input parameters for consistency, jdtset= 36.
chkinp: Checking input parameters for consistency, jdtset= 41.
chkinp: Checking input parameters for consistency, jdtset= 42.
chkinp: Checking input parameters for consistency, jdtset= 43.
chkinp: Checking input parameters for consistency, jdtset= 44.
chkinp: Checking input parameters for consistency, jdtset= 45.
chkinp: Checking input parameters for consistency, jdtset= 46.
chkinp: Checking input parameters for consistency, jdtset= 51.
chkinp: Checking input parameters for consistency, jdtset= 52.
chkinp: Checking input parameters for consistency, jdtset= 53.
chkinp: Checking input parameters for consistency, jdtset= 54.
chkinp: Checking input parameters for consistency, jdtset= 55.
chkinp: Checking input parameters for consistency, jdtset= 56.
chkinp: Checking input parameters for consistency, jdtset= 61.
chkinp: Checking input parameters for consistency, jdtset= 62.
chkinp: Checking input parameters for consistency, jdtset= 63.
chkinp: Checking input parameters for consistency, jdtset= 64.
chkinp: Checking input parameters for consistency, jdtset= 65.
chkinp: Checking input parameters for consistency, jdtset= 66.
chkinp: Checking input parameters for consistency, jdtset= 71.
chkinp: Checking input parameters for consistency, jdtset= 72.
chkinp: Checking input parameters for consistency, jdtset= 73.
chkinp: Checking input parameters for consistency, jdtset= 74.
chkinp: Checking input parameters for consistency, jdtset= 75.
chkinp: Checking input parameters for consistency, jdtset= 76.
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 59, }
cutoff_energies: {ecut: 2.0, 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, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/12mg.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/12mg.pspnc
- Troullier-Martins psp for element Mg Thu Oct 27 17:30:49 EDT 1994
- 12.00000 2.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 3.352 8.820 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.127 1.670 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.54196289048337 0.05499530377757 0.78827945413088 rchrg,fchrg,qchrg
pspatm : epsatm= -1.54393848
--- l ekb(1:nproj) -->
0 1.755924
1 0.853613
pspatm: atomic psp has been read and splines computed
-3.08787695E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 11, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0410206172984 -1.041E+00 3.489E-05 9.298E-01
ETOT 2 -1.0413598965465 -3.393E-04 7.248E-09 1.105E-02
ETOT 3 -1.0413851087107 -2.521E-05 2.348E-07 1.545E-03
ETOT 4 -1.0413896839058 -4.575E-06 3.163E-08 1.089E-04
ETOT 5 -1.0413897256132 -4.171E-08 1.302E-10 1.196E-05
ETOT 6 -1.0413897269944 -1.381E-09 4.550E-12 7.390E-07
ETOT 7 -1.0413897270449 -5.051E-11 4.215E-13 5.797E-09
ETOT 8 -1.0413897270474 -2.553E-12 3.588E-14 1.800E-09
ETOT 9 -1.0413897270477 -2.176E-13 6.856E-15 1.903E-10
At SCF step 9 max residual= 6.86E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.97332157E-05 sigma(3 2)= 1.26998103E-13
sigma(2 2)= 1.13155902E-04 sigma(3 1)= 9.18815249E-13
sigma(3 3)= 1.13155896E-04 sigma(2 1)= 2.25222615E-12
--- !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: -2.176E-13, res2: 1.903E-10, residm: 6.856E-15, diffor: null, }
etotal : -1.04138973E+00
entropy : 0.00000000E+00
fermie : -1.35926417E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.97332157E-05, 2.25222615E-12, 9.18815249E-13, ]
- [ 2.25222615E-12, 1.13155902E-04, 1.26998103E-13, ]
- [ 9.18815249E-13, 1.26998103E-13, 1.13155896E-04, ]
pressure_GPa: -1.3394E+00
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.31798758
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 68.557E-16; max= 68.557E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 1.5948E-07; max dE/dt= 2.1274E-07; dE/dt below (all hartree)
1 0.000000212740 0.000000148224 0.000000095232
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -2.127E-08 -1.482E-08 -9.523E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -1.094E-06 -7.622E-07 -4.897E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS11_EIG
Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13256
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-0.13593
--- !EnergyTerms
iteration_state : {dtset: 11, }
comment : Components of total free energy in Hartree
kinetic : 1.79049690461461E-01
hartree : 9.09860505874313E-02
xc : -5.50981985715089E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -4.83006559006184E-01
non_local_psp : 2.93110449471339E-01
total_energy : -1.04138972704766E+00
total_energy_eV : -2.83376556105546E+01
band_energy : -2.71852834145691E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.97332157E-05 sigma(3 2)= 1.26998103E-13
sigma(2 2)= 1.13155902E-04 sigma(3 1)= 9.18815249E-13
sigma(3 3)= 1.13155896E-04 sigma(2 1)= 2.25222615E-12
-Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa]
- sigma(1 1)= -2.64004191E+00 sigma(3 2)= 3.73641256E-09
- sigma(2 2)= 3.32916103E+00 sigma(3 1)= 2.70324734E-08
- sigma(3 3)= 3.32916084E+00 sigma(2 1)= 6.62627699E-08
================================================================================
== DATASET 12 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 12, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 118, }
cutoff_energies: {ecut: 2.0, 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.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS11_WFK
_setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 12, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0413897270478 -1.041E+00 5.229E-15 1.831E-11
At SCF step 1 max residual= 5.23E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.97332559E-05 sigma(3 2)= -2.35466989E-14
sigma(2 2)= 1.13155770E-04 sigma(3 1)= -1.95971341E-13
sigma(3 3)= 1.13155763E-04 sigma(2 1)= -4.79653848E-13
--- !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: -1.041E+00, res2: 1.831E-11, residm: 5.229E-15, diffor: null, }
etotal : -1.04138973E+00
entropy : 0.00000000E+00
fermie : -1.35926504E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.97332559E-05, -4.79653848E-13, -1.95971341E-13, ]
- [ -4.79653848E-13, 1.13155770E-04, -2.35466989E-14, ]
- [ -1.95971341E-13, -2.35466989E-14, 1.13155763E-04, ]
pressure_GPa: -1.3394E+00
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.31798773
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 52.294E-16; max= 52.294E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 9.6876E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000000008811 -0.000000147666 -0.000000079195
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 8.811E-10 1.477E-08 7.919E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 4.531E-08 7.593E-07 4.072E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS12_EIG
Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13256
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-0.13593
--- !EnergyTerms
iteration_state : {dtset: 12, }
comment : Components of total free energy in Hartree
kinetic : 1.79049743072694E-01
hartree : 9.09860981963404E-02
xc : -5.50982033107649E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -4.83006775848524E-01
non_local_psp : 2.93110613485915E-01
total_energy : -1.04138972704785E+00
total_energy_eV : -2.83376556105595E+01
band_energy : -2.71853007425533E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.97332559E-05 sigma(3 2)= -2.35466989E-14
sigma(2 2)= 1.13155770E-04 sigma(3 1)= -1.95971341E-13
sigma(3 3)= 1.13155763E-04 sigma(2 1)= -4.79653848E-13
-Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa]
- sigma(1 1)= -2.64004309E+00 sigma(3 2)= -6.92767683E-10
- sigma(2 2)= 3.32915712E+00 sigma(3 1)= -5.76567495E-09
- sigma(3 3)= 3.32915693E+00 sigma(2 1)= -1.41119011E-08
================================================================================
== DATASET 13 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 13, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 118, }
cutoff_energies: {ecut: 2.0, 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.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS11_WFK
_setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 13, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0413897270478 -1.041E+00 5.229E-15 1.831E-11
At SCF step 1 max residual= 5.23E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.97332559E-05 sigma(3 2)= -2.35467145E-14
sigma(2 2)= 1.13155770E-04 sigma(3 1)= -1.95971326E-13
sigma(3 3)= 1.13155763E-04 sigma(2 1)= -4.79653882E-13
--- !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: -1.041E+00, res2: 1.831E-11, residm: 5.229E-15, diffor: null, }
etotal : -1.04138973E+00
entropy : 0.00000000E+00
fermie : -1.35926504E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.97332559E-05, -4.79653882E-13, -1.95971326E-13, ]
- [ -4.79653882E-13, 1.13155770E-04, -2.35467145E-14, ]
- [ -1.95971326E-13, -2.35467145E-14, 1.13155763E-04, ]
pressure_GPa: -1.3394E+00
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.31798773
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 52.294E-16; max= 52.294E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 9.6876E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000000008811 -0.000000147666 -0.000000079195
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 8.811E-10 1.477E-08 7.919E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 4.531E-08 7.593E-07 4.072E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS13_EIG
Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13256
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-0.13593
--- !EnergyTerms
iteration_state : {dtset: 13, }
comment : Components of total free energy in Hartree
kinetic : 1.79049743072694E-01
hartree : 9.09860981963405E-02
xc : -5.50982033107649E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -4.83006775848525E-01
non_local_psp : 2.93110613485916E-01
total_energy : -1.04138972704785E+00
total_energy_eV : -2.83376556105595E+01
band_energy : -2.71853007425533E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.97332559E-05 sigma(3 2)= -2.35467145E-14
sigma(2 2)= 1.13155770E-04 sigma(3 1)= -1.95971326E-13
sigma(3 3)= 1.13155763E-04 sigma(2 1)= -4.79653882E-13
-Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa]
- sigma(1 1)= -2.64004309E+00 sigma(3 2)= -6.92768142E-10
- sigma(2 2)= 3.32915712E+00 sigma(3 1)= -5.76567449E-09
- sigma(3 3)= 3.32915693E+00 sigma(2 1)= -1.41119020E-08
================================================================================
== DATASET 14 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 14, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 59, }
cutoff_energies: {ecut: 2.0, 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.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS11_WFK
_setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 14, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0413897270478 -1.041E+00 5.229E-15 1.831E-11
At SCF step 1 max residual= 5.23E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.97332559E-05 sigma(3 2)= -2.35467032E-14
sigma(2 2)= 1.13155770E-04 sigma(3 1)= -1.95971341E-13
sigma(3 3)= 1.13155763E-04 sigma(2 1)= -4.79653860E-13
--- !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: -1.041E+00, res2: 1.831E-11, residm: 5.229E-15, diffor: null, }
etotal : -1.04138973E+00
entropy : 0.00000000E+00
fermie : -1.35926504E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.97332559E-05, -4.79653860E-13, -1.95971341E-13, ]
- [ -4.79653860E-13, 1.13155770E-04, -2.35467032E-14, ]
- [ -1.95971341E-13, -2.35467032E-14, 1.13155763E-04, ]
pressure_GPa: -1.3394E+00
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.31798773
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 52.294E-16; max= 52.294E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 9.6876E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000000008811 -0.000000147666 -0.000000079195
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 8.811E-10 1.477E-08 7.919E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 4.531E-08 7.593E-07 4.072E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS14_EIG
Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13256
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-0.13593
--- !EnergyTerms
iteration_state : {dtset: 14, }
comment : Components of total free energy in Hartree
kinetic : 1.79049743072694E-01
hartree : 9.09860981963406E-02
xc : -5.50982033107650E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -4.83006775848524E-01
non_local_psp : 2.93110613485915E-01
total_energy : -1.04138972704785E+00
total_energy_eV : -2.83376556105595E+01
band_energy : -2.71853007425533E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.97332559E-05 sigma(3 2)= -2.35467032E-14
sigma(2 2)= 1.13155770E-04 sigma(3 1)= -1.95971341E-13
sigma(3 3)= 1.13155763E-04 sigma(2 1)= -4.79653860E-13
-Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa]
- sigma(1 1)= -2.64004309E+00 sigma(3 2)= -6.92767809E-10
- sigma(2 2)= 3.32915712E+00 sigma(3 1)= -5.76567495E-09
- sigma(3 3)= 3.32915693E+00 sigma(2 1)= -1.41119014E-08
================================================================================
== DATASET 15 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 15, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 118, }
cutoff_energies: {ecut: 2.0, 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.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS11_WFK
_setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 15, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0413897270478 -1.041E+00 5.229E-15 1.831E-11
At SCF step 1 max residual= 5.23E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.97332559E-05 sigma(3 2)= -2.35466989E-14
sigma(2 2)= 1.13155770E-04 sigma(3 1)= -1.95971341E-13
sigma(3 3)= 1.13155763E-04 sigma(2 1)= -4.79653848E-13
--- !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: -1.041E+00, res2: 1.831E-11, residm: 5.229E-15, diffor: null, }
etotal : -1.04138973E+00
entropy : 0.00000000E+00
fermie : -1.35926504E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.97332559E-05, -4.79653848E-13, -1.95971341E-13, ]
- [ -4.79653848E-13, 1.13155770E-04, -2.35466989E-14, ]
- [ -1.95971341E-13, -2.35466989E-14, 1.13155763E-04, ]
pressure_GPa: -1.3394E+00
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.31798773
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 52.294E-16; max= 52.294E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 9.6876E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000000008811 -0.000000147666 -0.000000079195
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 8.811E-10 1.477E-08 7.919E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 4.531E-08 7.593E-07 4.072E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS15_EIG
Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13256
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-0.13593
--- !EnergyTerms
iteration_state : {dtset: 15, }
comment : Components of total free energy in Hartree
kinetic : 1.79049743072694E-01
hartree : 9.09860981963404E-02
xc : -5.50982033107649E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -4.83006775848524E-01
non_local_psp : 2.93110613485915E-01
total_energy : -1.04138972704785E+00
total_energy_eV : -2.83376556105595E+01
band_energy : -2.71853007425533E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.97332559E-05 sigma(3 2)= -2.35466989E-14
sigma(2 2)= 1.13155770E-04 sigma(3 1)= -1.95971341E-13
sigma(3 3)= 1.13155763E-04 sigma(2 1)= -4.79653848E-13
-Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa]
- sigma(1 1)= -2.64004309E+00 sigma(3 2)= -6.92767683E-10
- sigma(2 2)= 3.32915712E+00 sigma(3 1)= -5.76567495E-09
- sigma(3 3)= 3.32915693E+00 sigma(2 1)= -1.41119011E-08
================================================================================
== DATASET 16 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 16, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 59, }
cutoff_energies: {ecut: 2.0, 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.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS11_WFK
_setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 16, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0413897270478 -1.041E+00 5.229E-15 1.831E-11
At SCF step 1 max residual= 5.23E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.97332559E-05 sigma(3 2)= -2.35466859E-14
sigma(2 2)= 1.13155770E-04 sigma(3 1)= -1.95971342E-13
sigma(3 3)= 1.13155763E-04 sigma(2 1)= -4.79653897E-13
--- !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: -1.041E+00, res2: 1.831E-11, residm: 5.229E-15, diffor: null, }
etotal : -1.04138973E+00
entropy : 0.00000000E+00
fermie : -1.35926504E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.97332559E-05, -4.79653897E-13, -1.95971342E-13, ]
- [ -4.79653897E-13, 1.13155770E-04, -2.35466859E-14, ]
- [ -1.95971342E-13, -2.35466859E-14, 1.13155763E-04, ]
pressure_GPa: -1.3394E+00
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.31798773
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 52.294E-16; max= 52.294E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 9.6876E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000000008811 -0.000000147666 -0.000000079195
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 8.811E-10 1.477E-08 7.919E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 4.531E-08 7.593E-07 4.072E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS16_EIG
Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13256
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-0.13593
--- !EnergyTerms
iteration_state : {dtset: 16, }
comment : Components of total free energy in Hartree
kinetic : 1.79049743072694E-01
hartree : 9.09860981963406E-02
xc : -5.50982033107650E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -4.83006775848524E-01
non_local_psp : 2.93110613485915E-01
total_energy : -1.04138972704785E+00
total_energy_eV : -2.83376556105595E+01
band_energy : -2.71853007425533E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.97332559E-05 sigma(3 2)= -2.35466859E-14
sigma(2 2)= 1.13155770E-04 sigma(3 1)= -1.95971342E-13
sigma(3 3)= 1.13155763E-04 sigma(2 1)= -4.79653897E-13
-Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa]
- sigma(1 1)= -2.64004309E+00 sigma(3 2)= -6.92767300E-10
- sigma(2 2)= 3.32915712E+00 sigma(3 1)= -5.76567497E-09
- sigma(3 3)= 3.32915693E+00 sigma(2 1)= -1.41119025E-08
================================================================================
== DATASET 21 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 21, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 59, }
cutoff_energies: {ecut: 2.0, 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, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 21, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0409647188649 -1.041E+00 2.330E-04 8.772E-01
ETOT 2 -1.0413501605422 -3.854E-04 4.978E-08 2.744E-02
ETOT 3 -1.0413793408878 -2.918E-05 5.379E-07 2.760E-03
ETOT 4 -1.0413891947780 -9.854E-06 1.349E-07 3.819E-04
ETOT 5 -1.0413897174583 -5.227E-07 3.905E-09 4.056E-05
ETOT 6 -1.0413897243976 -6.939E-09 3.996E-11 8.919E-07
ETOT 7 -1.0413897270725 -2.675E-09 1.642E-11 6.455E-08
ETOT 8 -1.0413897270845 -1.202E-11 5.716E-14 4.290E-09
ETOT 9 -1.0413897270847 -1.830E-13 8.680E-15 2.409E-10
At SCF step 9 max residual= 8.68E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13155871E-04 sigma(3 2)= 2.08216474E-12
sigma(2 2)= 1.13155859E-04 sigma(3 1)= 1.32955790E-12
sigma(3 3)= -8.97332363E-05 sigma(2 1)= 2.13958869E-13
--- !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: -1.830E-13, res2: 2.409E-10, residm: 8.680E-15, diffor: null, }
etotal : -1.04138973E+00
entropy : 0.00000000E+00
fermie : -1.35926463E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.13155871E-04, 2.13958869E-13, 1.32955790E-12, ]
- [ 2.13958869E-13, 1.13155859E-04, 2.08216474E-12, ]
- [ 1.32955790E-12, 2.08216474E-12, -8.97332363E-05, ]
pressure_GPa: -1.3394E+00
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.31980536
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 86.795E-16; max= 86.795E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 1.0911E-07; max dE/dt= 8.1083E-10; dE/dt below (all hartree)
1 0.000000000811 -0.000000012515 -0.000000188564
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -8.108E-11 1.251E-09 1.886E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -4.169E-09 6.435E-08 9.696E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS21_EIG
Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13256
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord)
-0.13593
--- !EnergyTerms
iteration_state : {dtset: 21, }
comment : Components of total free energy in Hartree
kinetic : 1.79049714957836E-01
hartree : 9.09860695503084E-02
xc : -5.50982003097745E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -4.83006625808985E-01
non_local_psp : 2.93110490160483E-01
total_energy : -1.04138972708472E+00
total_energy_eV : -2.83376556115631E+01
band_energy : -2.71852925065747E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13155871E-04 sigma(3 2)= 2.08216474E-12
sigma(2 2)= 1.13155859E-04 sigma(3 1)= 1.32955790E-12
sigma(3 3)= -8.97332363E-05 sigma(2 1)= 2.13958869E-13
-Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa]
- sigma(1 1)= 3.32916011E+00 sigma(3 2)= 6.12593914E-08
- sigma(2 2)= 3.32915975E+00 sigma(3 1)= 3.91169374E-08
- sigma(3 3)= -2.64004252E+00 sigma(2 1)= 6.29488620E-09
================================================================================
== DATASET 22 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 22, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 118, }
cutoff_energies: {ecut: 2.0, 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 21.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS21_WFK
_setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 22, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0413897270848 -1.041E+00 2.627E-15 1.339E-11
At SCF step 1 max residual= 2.63E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13155808E-04 sigma(3 2)= -6.63755594E-13
sigma(2 2)= 1.13155796E-04 sigma(3 1)= -4.28797433E-13
sigma(3 3)= -8.97332688E-05 sigma(2 1)= -5.93057358E-14
--- !ResultsGS
iteration_state: {dtset: 22, }
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: -1.041E+00, res2: 1.339E-11, residm: 2.627E-15, diffor: null, }
etotal : -1.04138973E+00
entropy : 0.00000000E+00
fermie : -1.35926495E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.13155808E-04, -5.93057358E-14, -4.28797433E-13, ]
- [ -5.93057358E-14, 1.13155796E-04, -6.63755594E-13, ]
- [ -4.28797433E-13, -6.63755594E-13, -8.97332688E-05, ]
pressure_GPa: -1.3394E+00
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.31980544
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.269E-16; max= 26.269E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 8.4822E-08; max dE/dt= 2.9046E-08; dE/dt below (all hartree)
1 -0.000000034719 -0.000000139769 0.000000029046
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 3.472E-09 1.398E-08 -2.905E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 1.785E-07 7.187E-07 -1.494E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS22_EIG
Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13256
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord)
-0.13593
--- !EnergyTerms
iteration_state : {dtset: 22, }
comment : Components of total free energy in Hartree
kinetic : 1.79049729942259E-01
hartree : 9.09860879019289E-02
xc : -5.50982023447282E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -4.83006736336883E-01
non_local_psp : 2.93110587701776E-01
total_energy : -1.04138972708482E+00
total_energy_eV : -2.83376556115657E+01
band_energy : -2.71852990273634E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13155808E-04 sigma(3 2)= -6.63755594E-13
sigma(2 2)= 1.13155796E-04 sigma(3 1)= -4.28797433E-13
sigma(3 3)= -8.97332688E-05 sigma(2 1)= -5.93057358E-14
-Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa]
- sigma(1 1)= 3.32915825E+00 sigma(3 2)= -1.95283605E-08
- sigma(2 2)= 3.32915789E+00 sigma(3 1)= -1.26156539E-08
- sigma(3 3)= -2.64004347E+00 sigma(2 1)= -1.74483469E-09
================================================================================
== DATASET 23 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 23, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 118, }
cutoff_energies: {ecut: 2.0, 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 21.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS21_WFK
_setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 23, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0413897270848 -1.041E+00 2.627E-15 1.339E-11
At SCF step 1 max residual= 2.63E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13155808E-04 sigma(3 2)= -6.63755594E-13
sigma(2 2)= 1.13155796E-04 sigma(3 1)= -4.28797446E-13
sigma(3 3)= -8.97332688E-05 sigma(2 1)= -5.93057565E-14
--- !ResultsGS
iteration_state: {dtset: 23, }
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: -1.041E+00, res2: 1.339E-11, residm: 2.627E-15, diffor: null, }
etotal : -1.04138973E+00
entropy : 0.00000000E+00
fermie : -1.35926495E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.13155808E-04, -5.93057565E-14, -4.28797446E-13, ]
- [ -5.93057565E-14, 1.13155796E-04, -6.63755594E-13, ]
- [ -4.28797446E-13, -6.63755594E-13, -8.97332688E-05, ]
pressure_GPa: -1.3394E+00
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.31980544
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.269E-16; max= 26.269E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 8.4822E-08; max dE/dt= 2.9046E-08; dE/dt below (all hartree)
1 -0.000000034719 -0.000000139769 0.000000029046
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 3.472E-09 1.398E-08 -2.905E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 1.785E-07 7.187E-07 -1.494E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS23_EIG
Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13256
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord)
-0.13593
--- !EnergyTerms
iteration_state : {dtset: 23, }
comment : Components of total free energy in Hartree
kinetic : 1.79049729942259E-01
hartree : 9.09860879019289E-02
xc : -5.50982023447282E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -4.83006736336883E-01
non_local_psp : 2.93110587701776E-01
total_energy : -1.04138972708482E+00
total_energy_eV : -2.83376556115657E+01
band_energy : -2.71852990273634E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13155808E-04 sigma(3 2)= -6.63755594E-13
sigma(2 2)= 1.13155796E-04 sigma(3 1)= -4.28797446E-13
sigma(3 3)= -8.97332688E-05 sigma(2 1)= -5.93057565E-14
-Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa]
- sigma(1 1)= 3.32915825E+00 sigma(3 2)= -1.95283605E-08
- sigma(2 2)= 3.32915789E+00 sigma(3 1)= -1.26156543E-08
- sigma(3 3)= -2.64004347E+00 sigma(2 1)= -1.74483530E-09
================================================================================
== DATASET 24 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 24, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 59, }
cutoff_energies: {ecut: 2.0, 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 21.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS21_WFK
_setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 24, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0413897270848 -1.041E+00 2.627E-15 1.339E-11
At SCF step 1 max residual= 2.63E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13155808E-04 sigma(3 2)= -6.63755605E-13
sigma(2 2)= 1.13155796E-04 sigma(3 1)= -4.28797492E-13
sigma(3 3)= -8.97332688E-05 sigma(2 1)= -5.93057381E-14
--- !ResultsGS
iteration_state: {dtset: 24, }
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: -1.041E+00, res2: 1.339E-11, residm: 2.627E-15, diffor: null, }
etotal : -1.04138973E+00
entropy : 0.00000000E+00
fermie : -1.35926495E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.13155808E-04, -5.93057381E-14, -4.28797492E-13, ]
- [ -5.93057381E-14, 1.13155796E-04, -6.63755605E-13, ]
- [ -4.28797492E-13, -6.63755605E-13, -8.97332688E-05, ]
pressure_GPa: -1.3394E+00
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.31980544
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.269E-16; max= 26.269E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 8.4822E-08; max dE/dt= 2.9046E-08; dE/dt below (all hartree)
1 -0.000000034719 -0.000000139769 0.000000029046
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 3.472E-09 1.398E-08 -2.905E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 1.785E-07 7.187E-07 -1.494E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS24_EIG
Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13256
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord)
-0.13593
--- !EnergyTerms
iteration_state : {dtset: 24, }
comment : Components of total free energy in Hartree
kinetic : 1.79049729942259E-01
hartree : 9.09860879019290E-02
xc : -5.50982023447282E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -4.83006736336883E-01
non_local_psp : 2.93110587701776E-01
total_energy : -1.04138972708482E+00
total_energy_eV : -2.83376556115657E+01
band_energy : -2.71852990273634E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13155808E-04 sigma(3 2)= -6.63755605E-13
sigma(2 2)= 1.13155796E-04 sigma(3 1)= -4.28797492E-13
sigma(3 3)= -8.97332688E-05 sigma(2 1)= -5.93057381E-14
-Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa]
- sigma(1 1)= 3.32915825E+00 sigma(3 2)= -1.95283608E-08
- sigma(2 2)= 3.32915789E+00 sigma(3 1)= -1.26156557E-08
- sigma(3 3)= -2.64004347E+00 sigma(2 1)= -1.74483476E-09
================================================================================
== DATASET 25 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 25, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 118, }
cutoff_energies: {ecut: 2.0, 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 21.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS21_WFK
_setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 25, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0413897270848 -1.041E+00 2.627E-15 1.339E-11
At SCF step 1 max residual= 2.63E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13155808E-04 sigma(3 2)= -6.63755594E-13
sigma(2 2)= 1.13155796E-04 sigma(3 1)= -4.28797433E-13
sigma(3 3)= -8.97332688E-05 sigma(2 1)= -5.93057358E-14
--- !ResultsGS
iteration_state: {dtset: 25, }
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: -1.041E+00, res2: 1.339E-11, residm: 2.627E-15, diffor: null, }
etotal : -1.04138973E+00
entropy : 0.00000000E+00
fermie : -1.35926495E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.13155808E-04, -5.93057358E-14, -4.28797433E-13, ]
- [ -5.93057358E-14, 1.13155796E-04, -6.63755594E-13, ]
- [ -4.28797433E-13, -6.63755594E-13, -8.97332688E-05, ]
pressure_GPa: -1.3394E+00
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.31980544
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.269E-16; max= 26.269E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 8.4822E-08; max dE/dt= 2.9046E-08; dE/dt below (all hartree)
1 -0.000000034719 -0.000000139769 0.000000029046
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 3.472E-09 1.398E-08 -2.905E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 1.785E-07 7.187E-07 -1.494E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS25_EIG
Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13256
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord)
-0.13593
--- !EnergyTerms
iteration_state : {dtset: 25, }
comment : Components of total free energy in Hartree
kinetic : 1.79049729942259E-01
hartree : 9.09860879019289E-02
xc : -5.50982023447282E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -4.83006736336883E-01
non_local_psp : 2.93110587701776E-01
total_energy : -1.04138972708482E+00
total_energy_eV : -2.83376556115657E+01
band_energy : -2.71852990273634E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13155808E-04 sigma(3 2)= -6.63755594E-13
sigma(2 2)= 1.13155796E-04 sigma(3 1)= -4.28797433E-13
sigma(3 3)= -8.97332688E-05 sigma(2 1)= -5.93057358E-14
-Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa]
- sigma(1 1)= 3.32915825E+00 sigma(3 2)= -1.95283605E-08
- sigma(2 2)= 3.32915789E+00 sigma(3 1)= -1.26156539E-08
- sigma(3 3)= -2.64004347E+00 sigma(2 1)= -1.74483469E-09
================================================================================
== DATASET 26 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 26, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 59, }
cutoff_energies: {ecut: 2.0, 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 21.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS21_WFK
_setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 26, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0413897270848 -1.041E+00 2.627E-15 1.339E-11
At SCF step 1 max residual= 2.63E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13155808E-04 sigma(3 2)= -6.63755623E-13
sigma(2 2)= 1.13155796E-04 sigma(3 1)= -4.28797473E-13
sigma(3 3)= -8.97332688E-05 sigma(2 1)= -5.93057440E-14
--- !ResultsGS
iteration_state: {dtset: 26, }
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: -1.041E+00, res2: 1.339E-11, residm: 2.627E-15, diffor: null, }
etotal : -1.04138973E+00
entropy : 0.00000000E+00
fermie : -1.35926495E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.13155808E-04, -5.93057440E-14, -4.28797473E-13, ]
- [ -5.93057440E-14, 1.13155796E-04, -6.63755623E-13, ]
- [ -4.28797473E-13, -6.63755623E-13, -8.97332688E-05, ]
pressure_GPa: -1.3394E+00
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.31980544
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.269E-16; max= 26.269E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 8.4822E-08; max dE/dt= 2.9046E-08; dE/dt below (all hartree)
1 -0.000000034719 -0.000000139769 0.000000029046
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 3.472E-09 1.398E-08 -2.905E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 1.785E-07 7.187E-07 -1.494E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS26_EIG
Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13256
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord)
-0.13593
--- !EnergyTerms
iteration_state : {dtset: 26, }
comment : Components of total free energy in Hartree
kinetic : 1.79049729942260E-01
hartree : 9.09860879019291E-02
xc : -5.50982023447282E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -4.83006736336883E-01
non_local_psp : 2.93110587701776E-01
total_energy : -1.04138972708482E+00
total_energy_eV : -2.83376556115657E+01
band_energy : -2.71852990273634E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13155808E-04 sigma(3 2)= -6.63755623E-13
sigma(2 2)= 1.13155796E-04 sigma(3 1)= -4.28797473E-13
sigma(3 3)= -8.97332688E-05 sigma(2 1)= -5.93057440E-14
-Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa]
- sigma(1 1)= 3.32915825E+00 sigma(3 2)= -1.95283614E-08
- sigma(2 2)= 3.32915789E+00 sigma(3 1)= -1.26156551E-08
- sigma(3 3)= -2.64004347E+00 sigma(2 1)= -1.74483494E-09
================================================================================
== DATASET 31 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 31, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, }
cutoff_energies: {ecut: 2.0, 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, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 31, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0064086479002 -1.006E+00 2.131E-04 1.321E+00
ETOT 2 -1.0075858515747 -1.177E-03 2.963E-08 5.506E-02
ETOT 3 -1.0076473004545 -6.145E-05 3.848E-07 3.139E-03
ETOT 4 -1.0076559658231 -8.665E-06 9.798E-08 6.511E-04
ETOT 5 -1.0076588086793 -2.843E-06 1.201E-08 8.564E-05
ETOT 6 -1.0076588819250 -7.325E-08 3.377E-10 1.264E-05
ETOT 7 -1.0076588834619 -1.537E-09 3.461E-12 5.899E-07
ETOT 8 -1.0076588835194 -5.744E-11 3.222E-13 2.463E-08
ETOT 9 -1.0076588835213 -1.909E-12 1.528E-14 7.423E-09
ETOT 10 -1.0076588835219 -5.835E-13 4.777E-15 3.685E-10
At SCF step 10 max residual= 4.78E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66612156E-05 sigma(3 2)= 1.99848489E-13
sigma(2 2)= 1.17842164E-04 sigma(3 1)= -3.68173732E-11
sigma(3 3)= -8.66612331E-05 sigma(2 1)= -1.11761280E-13
--- !ResultsGS
iteration_state: {dtset: 31, }
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: -5.835E-13, res2: 3.685E-10, residm: 4.777E-15, diffor: null, }
etotal : -1.00765888E+00
entropy : 0.00000000E+00
fermie : -1.06568076E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.66612156E-05, -1.11761280E-13, -3.68173732E-11, ]
- [ -1.11761280E-13, 1.17842164E-04, 1.99848489E-13, ]
- [ -3.68173732E-11, 1.99848489E-13, -8.66612331E-05, ]
pressure_GPa: 5.4410E-01
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.36333297
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 47.767E-16; max= 47.767E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 1.1526E-07; max dE/dt= 1.9854E-07; dE/dt below (all hartree)
1 0.000000008363 0.000000198539 0.000000019070
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -8.363E-10 -1.985E-08 -1.907E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -4.300E-08 -1.021E-06 -9.806E-08 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS31_EIG
Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.11991
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.5000 (reduced coord)
-0.10657
--- !EnergyTerms
iteration_state : {dtset: 31, }
comment : Components of total free energy in Hartree
kinetic : 2.55100319154180E-01
hartree : 1.19977779733216E-01
xc : -5.77719622052088E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -5.59629729932549E-01
non_local_psp : 3.25159742421995E-01
total_energy : -1.00765888352187E+00
total_energy_eV : -2.74197926794526E+01
band_energy : -2.13136151433868E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66612156E-05 sigma(3 2)= 1.99848489E-13
sigma(2 2)= 1.17842164E-04 sigma(3 1)= -3.68173732E-11
sigma(3 3)= -8.66612331E-05 sigma(2 1)= -1.11761280E-13
-Cartesian components of stress tensor (GPa) [Pressure= 5.4410E-01 GPa]
- sigma(1 1)= -2.54966056E+00 sigma(3 2)= 5.87974456E-09
- sigma(2 2)= 3.46703559E+00 sigma(3 1)= -1.08320433E-06
- sigma(3 3)= -2.54966107E+00 sigma(2 1)= -3.28812984E-09
================================================================================
== DATASET 32 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 32, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, }
cutoff_energies: {ecut: 2.0, 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 31.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS31_WFK
_setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 32, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0076588835220 -1.008E+00 8.971E-15 2.093E-11
At SCF step 1 max residual= 8.97E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66612050E-05 sigma(3 2)= -1.58682353E-13
sigma(2 2)= 1.17842234E-04 sigma(3 1)= 5.51646875E-11
sigma(3 3)= -8.66612233E-05 sigma(2 1)= 6.33061110E-14
--- !ResultsGS
iteration_state: {dtset: 32, }
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: -1.008E+00, res2: 2.093E-11, residm: 8.971E-15, diffor: null, }
etotal : -1.00765888E+00
entropy : 0.00000000E+00
fermie : -1.06568010E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.66612050E-05, 6.33061110E-14, 5.51646875E-11, ]
- [ 6.33061110E-14, 1.17842234E-04, -1.58682353E-13, ]
- [ 5.51646875E-11, -1.58682353E-13, -8.66612233E-05, ]
pressure_GPa: 5.4409E-01
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.36333292
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 89.707E-16; max= 89.707E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 1.1382E-07; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000000004305 -0.000000196925 -0.000000008152
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 4.305E-10 1.969E-08 8.152E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 2.214E-08 1.013E-06 4.192E-08 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS32_EIG
Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.11991
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.5000 (reduced coord)
-0.10657
--- !EnergyTerms
iteration_state : {dtset: 32, }
comment : Components of total free energy in Hartree
kinetic : 2.55100303663021E-01
hartree : 1.19977765554077E-01
xc : -5.77719608556974E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -5.59629668268616E-01
non_local_psp : 3.25159696933145E-01
total_energy : -1.00765888352197E+00
total_energy_eV : -2.74197926794553E+01
band_energy : -2.13136020351394E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66612050E-05 sigma(3 2)= -1.58682353E-13
sigma(2 2)= 1.17842234E-04 sigma(3 1)= 5.51646875E-11
sigma(3 3)= -8.66612233E-05 sigma(2 1)= 6.33061110E-14
-Cartesian components of stress tensor (GPa) [Pressure= 5.4409E-01 GPa]
- sigma(1 1)= -2.54966025E+00 sigma(3 2)= -4.66859522E-09
- sigma(2 2)= 3.46703765E+00 sigma(3 1)= 1.62300087E-06
- sigma(3 3)= -2.54966079E+00 sigma(2 1)= 1.86252977E-09
================================================================================
== DATASET 33 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 33, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, }
cutoff_energies: {ecut: 2.0, 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 31.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS31_WFK
_setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 33, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0076588835220 -1.008E+00 8.971E-15 2.093E-11
At SCF step 1 max residual= 8.97E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66612050E-05 sigma(3 2)= -1.58682339E-13
sigma(2 2)= 1.17842234E-04 sigma(3 1)= 5.51646874E-11
sigma(3 3)= -8.66612233E-05 sigma(2 1)= 6.33061116E-14
--- !ResultsGS
iteration_state: {dtset: 33, }
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: -1.008E+00, res2: 2.093E-11, residm: 8.971E-15, diffor: null, }
etotal : -1.00765888E+00
entropy : 0.00000000E+00
fermie : -1.06568010E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.66612050E-05, 6.33061116E-14, 5.51646874E-11, ]
- [ 6.33061116E-14, 1.17842234E-04, -1.58682339E-13, ]
- [ 5.51646874E-11, -1.58682339E-13, -8.66612233E-05, ]
pressure_GPa: 5.4409E-01
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.36333292
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 89.707E-16; max= 89.707E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 1.1382E-07; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000000004305 -0.000000196925 -0.000000008152
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 4.305E-10 1.969E-08 8.152E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 2.214E-08 1.013E-06 4.192E-08 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS33_EIG
Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.11991
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.5000 (reduced coord)
-0.10657
--- !EnergyTerms
iteration_state : {dtset: 33, }
comment : Components of total free energy in Hartree
kinetic : 2.55100303663021E-01
hartree : 1.19977765554077E-01
xc : -5.77719608556974E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -5.59629668268616E-01
non_local_psp : 3.25159696933145E-01
total_energy : -1.00765888352197E+00
total_energy_eV : -2.74197926794553E+01
band_energy : -2.13136020351394E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66612050E-05 sigma(3 2)= -1.58682339E-13
sigma(2 2)= 1.17842234E-04 sigma(3 1)= 5.51646874E-11
sigma(3 3)= -8.66612233E-05 sigma(2 1)= 6.33061116E-14
-Cartesian components of stress tensor (GPa) [Pressure= 5.4409E-01 GPa]
- sigma(1 1)= -2.54966025E+00 sigma(3 2)= -4.66859481E-09
- sigma(2 2)= 3.46703765E+00 sigma(3 1)= 1.62300086E-06
- sigma(3 3)= -2.54966079E+00 sigma(2 1)= 1.86252979E-09
================================================================================
== DATASET 34 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 34, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, }
cutoff_energies: {ecut: 2.0, 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 31.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS31_WFK
_setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 34, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0076588835220 -1.008E+00 8.971E-15 2.093E-11
At SCF step 1 max residual= 8.97E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66612050E-05 sigma(3 2)= -1.58682269E-13
sigma(2 2)= 1.17842234E-04 sigma(3 1)= 5.51646875E-11
sigma(3 3)= -8.66612233E-05 sigma(2 1)= 6.33061452E-14
--- !ResultsGS
iteration_state: {dtset: 34, }
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: -1.008E+00, res2: 2.093E-11, residm: 8.971E-15, diffor: null, }
etotal : -1.00765888E+00
entropy : 0.00000000E+00
fermie : -1.06568010E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.66612050E-05, 6.33061452E-14, 5.51646875E-11, ]
- [ 6.33061452E-14, 1.17842234E-04, -1.58682269E-13, ]
- [ 5.51646875E-11, -1.58682269E-13, -8.66612233E-05, ]
pressure_GPa: 5.4409E-01
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.36333292
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 89.707E-16; max= 89.707E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 1.1382E-07; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000000004305 -0.000000196925 -0.000000008152
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 4.305E-10 1.969E-08 8.152E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 2.214E-08 1.013E-06 4.192E-08 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS34_EIG
Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.11991
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.5000 (reduced coord)
-0.10657
--- !EnergyTerms
iteration_state : {dtset: 34, }
comment : Components of total free energy in Hartree
kinetic : 2.55100303663021E-01
hartree : 1.19977765554077E-01
xc : -5.77719608556974E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -5.59629668268616E-01
non_local_psp : 3.25159696933144E-01
total_energy : -1.00765888352197E+00
total_energy_eV : -2.74197926794553E+01
band_energy : -2.13136020351394E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66612050E-05 sigma(3 2)= -1.58682269E-13
sigma(2 2)= 1.17842234E-04 sigma(3 1)= 5.51646875E-11
sigma(3 3)= -8.66612233E-05 sigma(2 1)= 6.33061452E-14
-Cartesian components of stress tensor (GPa) [Pressure= 5.4409E-01 GPa]
- sigma(1 1)= -2.54966025E+00 sigma(3 2)= -4.66859275E-09
- sigma(2 2)= 3.46703765E+00 sigma(3 1)= 1.62300087E-06
- sigma(3 3)= -2.54966079E+00 sigma(2 1)= 1.86253078E-09
================================================================================
== DATASET 35 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 35, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, }
cutoff_energies: {ecut: 2.0, 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 31.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS31_WFK
_setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 35, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0076588835220 -1.008E+00 8.971E-15 2.093E-11
At SCF step 1 max residual= 8.97E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66612050E-05 sigma(3 2)= -1.58682353E-13
sigma(2 2)= 1.17842234E-04 sigma(3 1)= 5.51646875E-11
sigma(3 3)= -8.66612233E-05 sigma(2 1)= 6.33061110E-14
--- !ResultsGS
iteration_state: {dtset: 35, }
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: -1.008E+00, res2: 2.093E-11, residm: 8.971E-15, diffor: null, }
etotal : -1.00765888E+00
entropy : 0.00000000E+00
fermie : -1.06568010E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.66612050E-05, 6.33061110E-14, 5.51646875E-11, ]
- [ 6.33061110E-14, 1.17842234E-04, -1.58682353E-13, ]
- [ 5.51646875E-11, -1.58682353E-13, -8.66612233E-05, ]
pressure_GPa: 5.4409E-01
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.36333292
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 89.707E-16; max= 89.707E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 1.1382E-07; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000000004305 -0.000000196925 -0.000000008152
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 4.305E-10 1.969E-08 8.152E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 2.214E-08 1.013E-06 4.192E-08 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS35_EIG
Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.11991
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.5000 (reduced coord)
-0.10657
--- !EnergyTerms
iteration_state : {dtset: 35, }
comment : Components of total free energy in Hartree
kinetic : 2.55100303663021E-01
hartree : 1.19977765554077E-01
xc : -5.77719608556974E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -5.59629668268616E-01
non_local_psp : 3.25159696933145E-01
total_energy : -1.00765888352197E+00
total_energy_eV : -2.74197926794553E+01
band_energy : -2.13136020351394E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66612050E-05 sigma(3 2)= -1.58682353E-13
sigma(2 2)= 1.17842234E-04 sigma(3 1)= 5.51646875E-11
sigma(3 3)= -8.66612233E-05 sigma(2 1)= 6.33061110E-14
-Cartesian components of stress tensor (GPa) [Pressure= 5.4409E-01 GPa]
- sigma(1 1)= -2.54966025E+00 sigma(3 2)= -4.66859522E-09
- sigma(2 2)= 3.46703765E+00 sigma(3 1)= 1.62300087E-06
- sigma(3 3)= -2.54966079E+00 sigma(2 1)= 1.86252977E-09
================================================================================
== DATASET 36 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 36, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, }
cutoff_energies: {ecut: 2.0, 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 31.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS31_WFK
_setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 36, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0076588835220 -1.008E+00 8.971E-15 2.093E-11
At SCF step 1 max residual= 8.97E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66612050E-05 sigma(3 2)= -1.58682324E-13
sigma(2 2)= 1.17842234E-04 sigma(3 1)= 5.51646875E-11
sigma(3 3)= -8.66612233E-05 sigma(2 1)= 6.33060884E-14
--- !ResultsGS
iteration_state: {dtset: 36, }
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: -1.008E+00, res2: 2.093E-11, residm: 8.971E-15, diffor: null, }
etotal : -1.00765888E+00
entropy : 0.00000000E+00
fermie : -1.06568010E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.66612050E-05, 6.33060884E-14, 5.51646875E-11, ]
- [ 6.33060884E-14, 1.17842234E-04, -1.58682324E-13, ]
- [ 5.51646875E-11, -1.58682324E-13, -8.66612233E-05, ]
pressure_GPa: 5.4409E-01
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.36333292
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 89.707E-16; max= 89.707E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 1.1382E-07; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000000004305 -0.000000196925 -0.000000008152
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 4.305E-10 1.969E-08 8.152E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 2.214E-08 1.013E-06 4.192E-08 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS36_EIG
Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.11991
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.5000 (reduced coord)
-0.10657
--- !EnergyTerms
iteration_state : {dtset: 36, }
comment : Components of total free energy in Hartree
kinetic : 2.55100303663021E-01
hartree : 1.19977765554077E-01
xc : -5.77719608556974E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -5.59629668268616E-01
non_local_psp : 3.25159696933145E-01
total_energy : -1.00765888352197E+00
total_energy_eV : -2.74197926794553E+01
band_energy : -2.13136020351394E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66612050E-05 sigma(3 2)= -1.58682324E-13
sigma(2 2)= 1.17842234E-04 sigma(3 1)= 5.51646875E-11
sigma(3 3)= -8.66612233E-05 sigma(2 1)= 6.33060884E-14
-Cartesian components of stress tensor (GPa) [Pressure= 5.4409E-01 GPa]
- sigma(1 1)= -2.54966025E+00 sigma(3 2)= -4.66859438E-09
- sigma(2 2)= 3.46703765E+00 sigma(3 1)= 1.62300087E-06
- sigma(3 3)= -2.54966079E+00 sigma(2 1)= 1.86252911E-09
================================================================================
== DATASET 41 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 41, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 59, }
cutoff_energies: {ecut: 2.0, 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, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 41, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0409582874732 -1.041E+00 6.664E-05 8.189E-01
ETOT 2 -1.0413469111901 -3.886E-04 3.959E-08 1.499E-02
ETOT 3 -1.0413805027011 -3.359E-05 5.587E-07 3.290E-03
ETOT 4 -1.0413888213535 -8.319E-06 8.500E-08 2.897E-05
ETOT 5 -1.0413889414497 -1.201E-07 1.670E-09 5.438E-06
ETOT 6 -1.0413889537662 -1.232E-08 1.075E-10 6.150E-08
ETOT 7 -1.0413889538462 -7.996E-11 2.509E-13 8.448E-09
ETOT 8 -1.0413889538477 -1.568E-12 7.192E-14 1.628E-09
ETOT 9 -1.0413889538494 -1.666E-12 1.484E-14 2.447E-11
ETOT 10 -1.0413889538494 0.000E+00 2.895E-15 5.049E-12
At SCF step 10 max residual= 2.89E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288274E-13
sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82227313E-14
sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683372E-14
--- !ResultsGS
iteration_state: {dtset: 41, }
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: 0.000E+00, res2: 5.049E-12, residm: 2.895E-15, diffor: null, }
etotal : -1.04138895E+00
entropy : 0.00000000E+00
fermie : -1.35925722E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.13155977E-04, -7.48683372E-14, 1.82227313E-14, ]
- [ -7.48683372E-14, -8.97366458E-05, -1.51288274E-13, ]
- [ 1.82227313E-14, -1.51288274E-13, 1.13155958E-04, ]
pressure_GPa: -1.3394E+00
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.31823781
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 28.946E-16; max= 28.946E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 1.2443E-07; max dE/dt= 1.6994E-07; dE/dt below (all hartree)
1 0.000000169940 0.000000030043 0.000000129111
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -1.699E-08 -3.004E-09 -1.291E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -8.739E-07 -1.545E-07 -6.639E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS41_EIG
Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13302
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.0000 (reduced coord)
-0.13593
--- !EnergyTerms
iteration_state : {dtset: 41, }
comment : Components of total free energy in Hartree
kinetic : 1.79050410884012E-01
hartree : 9.09866768331686E-02
xc : -5.50981814552195E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -4.83008084209744E-01
non_local_psp : 2.93111230041977E-01
total_energy : -1.04138895384940E+00
total_energy_eV : -2.83376345707599E+01
band_energy : -2.71851443438380E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288274E-13
sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82227313E-14
sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683372E-14
-Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa]
- sigma(1 1)= 3.32916322E+00 sigma(3 2)= -4.45105395E-09
- sigma(2 2)= -2.64014283E+00 sigma(3 1)= 5.36131175E-10
- sigma(3 3)= 3.32916265E+00 sigma(2 1)= -2.20270216E-09
================================================================================
== DATASET 42 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 42, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 118, }
cutoff_energies: {ecut: 2.0, 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 41.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS41_WFK
_setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 42, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0413889538494 -1.041E+00 9.096E-15 6.417E-31
At SCF step 1 max residual= 9.10E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288277E-13
sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82227309E-14
sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683167E-14
--- !ResultsGS
iteration_state: {dtset: 42, }
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: -1.041E+00, res2: 6.417E-31, residm: 9.096E-15, diffor: null, }
etotal : -1.04138895E+00
entropy : 0.00000000E+00
fermie : -1.35925730E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.13155977E-04, -7.48683167E-14, 1.82227309E-14, ]
- [ -7.48683167E-14, -8.97366458E-05, -1.51288277E-13, ]
- [ 1.82227309E-14, -1.51288277E-13, 1.13155958E-04, ]
pressure_GPa: -1.3394E+00
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.31823781
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 90.962E-16; max= 90.962E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 2.5737E-07; max dE/dt= 3.0755E-07; dE/dt below (all hartree)
1 0.000000307549 0.000000223815 0.000000232448
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.075E-08 -2.238E-08 -2.324E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -1.581E-06 -1.151E-06 -1.195E-06 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS42_EIG
Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13302
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.0000 (reduced coord)
-0.13593
--- !EnergyTerms
iteration_state : {dtset: 42, }
comment : Components of total free energy in Hartree
kinetic : 1.79050410884012E-01
hartree : 9.09866768331686E-02
xc : -5.50981814552195E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -4.83008084209745E-01
non_local_psp : 2.93111230041977E-01
total_energy : -1.04138895384940E+00
total_energy_eV : -2.83376345707599E+01
band_energy : -2.71851460331759E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288277E-13
sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82227309E-14
sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683167E-14
-Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa]
- sigma(1 1)= 3.32916322E+00 sigma(3 2)= -4.45105403E-09
- sigma(2 2)= -2.64014283E+00 sigma(3 1)= 5.36131164E-10
- sigma(3 3)= 3.32916265E+00 sigma(2 1)= -2.20270156E-09
================================================================================
== DATASET 43 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 43, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 118, }
cutoff_energies: {ecut: 2.0, 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 41.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS41_WFK
_setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 43, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0413889538494 -1.041E+00 9.096E-15 1.372E-30
At SCF step 1 max residual= 9.10E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288279E-13
sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82227282E-14
sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683192E-14
--- !ResultsGS
iteration_state: {dtset: 43, }
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: -1.041E+00, res2: 1.372E-30, residm: 9.096E-15, diffor: null, }
etotal : -1.04138895E+00
entropy : 0.00000000E+00
fermie : -1.35925730E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.13155977E-04, -7.48683192E-14, 1.82227282E-14, ]
- [ -7.48683192E-14, -8.97366458E-05, -1.51288279E-13, ]
- [ 1.82227282E-14, -1.51288279E-13, 1.13155958E-04, ]
pressure_GPa: -1.3394E+00
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.31823781
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 90.962E-16; max= 90.962E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 2.5737E-07; max dE/dt= 3.0755E-07; dE/dt below (all hartree)
1 0.000000307549 0.000000223815 0.000000232448
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.075E-08 -2.238E-08 -2.324E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -1.581E-06 -1.151E-06 -1.195E-06 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS43_EIG
Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13302
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.0000 (reduced coord)
-0.13593
--- !EnergyTerms
iteration_state : {dtset: 43, }
comment : Components of total free energy in Hartree
kinetic : 1.79050410884012E-01
hartree : 9.09866768331686E-02
xc : -5.50981814552195E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -4.83008084209745E-01
non_local_psp : 2.93111230041977E-01
total_energy : -1.04138895384940E+00
total_energy_eV : -2.83376345707599E+01
band_energy : -2.71851460331759E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288279E-13
sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82227282E-14
sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683192E-14
-Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa]
- sigma(1 1)= 3.32916322E+00 sigma(3 2)= -4.45105408E-09
- sigma(2 2)= -2.64014283E+00 sigma(3 1)= 5.36131084E-10
- sigma(3 3)= 3.32916265E+00 sigma(2 1)= -2.20270163E-09
================================================================================
== DATASET 44 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 44, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 59, }
cutoff_energies: {ecut: 2.0, 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 41.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS41_WFK
_setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 44, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0413889538494 -1.041E+00 9.096E-15 1.854E-30
At SCF step 1 max residual= 9.10E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288277E-13
sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82227315E-14
sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683362E-14
--- !ResultsGS
iteration_state: {dtset: 44, }
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: -1.041E+00, res2: 1.854E-30, residm: 9.096E-15, diffor: null, }
etotal : -1.04138895E+00
entropy : 0.00000000E+00
fermie : -1.35925730E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.13155977E-04, -7.48683362E-14, 1.82227315E-14, ]
- [ -7.48683362E-14, -8.97366458E-05, -1.51288277E-13, ]
- [ 1.82227315E-14, -1.51288277E-13, 1.13155958E-04, ]
pressure_GPa: -1.3394E+00
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.31823781
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 90.962E-16; max= 90.962E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 2.5737E-07; max dE/dt= 3.0755E-07; dE/dt below (all hartree)
1 0.000000307549 0.000000223815 0.000000232448
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.075E-08 -2.238E-08 -2.324E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -1.581E-06 -1.151E-06 -1.195E-06 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS44_EIG
Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13302
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.0000 (reduced coord)
-0.13593
--- !EnergyTerms
iteration_state : {dtset: 44, }
comment : Components of total free energy in Hartree
kinetic : 1.79050410884012E-01
hartree : 9.09866768331686E-02
xc : -5.50981814552195E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -4.83008084209744E-01
non_local_psp : 2.93111230041977E-01
total_energy : -1.04138895384940E+00
total_energy_eV : -2.83376345707599E+01
band_energy : -2.71851460331759E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288277E-13
sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82227315E-14
sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683362E-14
-Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa]
- sigma(1 1)= 3.32916322E+00 sigma(3 2)= -4.45105404E-09
- sigma(2 2)= -2.64014283E+00 sigma(3 1)= 5.36131180E-10
- sigma(3 3)= 3.32916265E+00 sigma(2 1)= -2.20270213E-09
================================================================================
== DATASET 45 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 45, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 118, }
cutoff_energies: {ecut: 2.0, 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 41.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS41_WFK
_setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 45, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0413889538494 -1.041E+00 9.096E-15 6.417E-31
At SCF step 1 max residual= 9.10E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288277E-13
sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82227309E-14
sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683167E-14
--- !ResultsGS
iteration_state: {dtset: 45, }
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: -1.041E+00, res2: 6.417E-31, residm: 9.096E-15, diffor: null, }
etotal : -1.04138895E+00
entropy : 0.00000000E+00
fermie : -1.35925730E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.13155977E-04, -7.48683167E-14, 1.82227309E-14, ]
- [ -7.48683167E-14, -8.97366458E-05, -1.51288277E-13, ]
- [ 1.82227309E-14, -1.51288277E-13, 1.13155958E-04, ]
pressure_GPa: -1.3394E+00
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.31823781
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 90.962E-16; max= 90.962E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 2.5737E-07; max dE/dt= 3.0755E-07; dE/dt below (all hartree)
1 0.000000307549 0.000000223815 0.000000232448
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.075E-08 -2.238E-08 -2.324E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -1.581E-06 -1.151E-06 -1.195E-06 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS45_EIG
Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13302
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.0000 (reduced coord)
-0.13593
--- !EnergyTerms
iteration_state : {dtset: 45, }
comment : Components of total free energy in Hartree
kinetic : 1.79050410884012E-01
hartree : 9.09866768331686E-02
xc : -5.50981814552195E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -4.83008084209745E-01
non_local_psp : 2.93111230041977E-01
total_energy : -1.04138895384940E+00
total_energy_eV : -2.83376345707599E+01
band_energy : -2.71851460331759E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288277E-13
sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82227309E-14
sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683167E-14
-Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa]
- sigma(1 1)= 3.32916322E+00 sigma(3 2)= -4.45105403E-09
- sigma(2 2)= -2.64014283E+00 sigma(3 1)= 5.36131164E-10
- sigma(3 3)= 3.32916265E+00 sigma(2 1)= -2.20270156E-09
================================================================================
== DATASET 46 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 46, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 59, }
cutoff_energies: {ecut: 2.0, 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 41.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS41_WFK
_setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 46, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0413889538494 -1.041E+00 9.096E-15 1.588E-30
At SCF step 1 max residual= 9.10E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288274E-13
sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82227313E-14
sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683372E-14
--- !ResultsGS
iteration_state: {dtset: 46, }
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: -1.041E+00, res2: 1.588E-30, residm: 9.096E-15, diffor: null, }
etotal : -1.04138895E+00
entropy : 0.00000000E+00
fermie : -1.35925730E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.13155977E-04, -7.48683372E-14, 1.82227313E-14, ]
- [ -7.48683372E-14, -8.97366458E-05, -1.51288274E-13, ]
- [ 1.82227313E-14, -1.51288274E-13, 1.13155958E-04, ]
pressure_GPa: -1.3394E+00
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.31823781
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 90.962E-16; max= 90.962E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 2.5737E-07; max dE/dt= 3.0755E-07; dE/dt below (all hartree)
1 0.000000307549 0.000000223815 0.000000232448
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.075E-08 -2.238E-08 -2.324E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -1.581E-06 -1.151E-06 -1.195E-06 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS46_EIG
Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13302
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.0000 (reduced coord)
-0.13593
--- !EnergyTerms
iteration_state : {dtset: 46, }
comment : Components of total free energy in Hartree
kinetic : 1.79050410884012E-01
hartree : 9.09866768331686E-02
xc : -5.50981814552195E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -4.83008084209744E-01
non_local_psp : 2.93111230041977E-01
total_energy : -1.04138895384940E+00
total_energy_eV : -2.83376345707599E+01
band_energy : -2.71851460331759E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288274E-13
sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82227313E-14
sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683372E-14
-Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa]
- sigma(1 1)= 3.32916322E+00 sigma(3 2)= -4.45105395E-09
- sigma(2 2)= -2.64014283E+00 sigma(3 1)= 5.36131175E-10
- sigma(3 3)= 3.32916265E+00 sigma(2 1)= -2.20270216E-09
================================================================================
== DATASET 51 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 51, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, }
cutoff_energies: {ecut: 2.0, 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, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 51, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0065038345890 -1.007E+00 4.300E-05 1.269E+00
ETOT 2 -1.0075983356069 -1.095E-03 6.314E-09 3.132E-02
ETOT 3 -1.0076527078639 -5.437E-05 1.301E-07 1.780E-03
ETOT 4 -1.0076575240849 -4.816E-06 3.333E-08 1.567E-04
ETOT 5 -1.0076580650109 -5.409E-07 2.993E-09 7.977E-06
ETOT 6 -1.0076580829021 -1.789E-08 1.160E-10 7.622E-07
ETOT 7 -1.0076580834718 -5.697E-10 2.296E-12 8.501E-08
ETOT 8 -1.0076580835243 -5.249E-11 2.155E-13 5.949E-10
ETOT 9 -1.0076580835253 -1.002E-12 7.017E-15 8.163E-11
At SCF step 9 max residual= 7.02E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66613102E-05 sigma(3 2)= 4.97740595E-13
sigma(2 2)= -8.66650409E-05 sigma(3 1)= -1.17490461E-13
sigma(3 3)= 1.17842284E-04 sigma(2 1)= 2.85774867E-11
--- !ResultsGS
iteration_state: {dtset: 51, }
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: -1.002E-12, res2: 8.163E-11, residm: 7.017E-15, diffor: null, }
etotal : -1.00765808E+00
entropy : 0.00000000E+00
fermie : -1.06567177E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.66613102E-05, 2.85774867E-11, -1.17490461E-13, ]
- [ 2.85774867E-11, -8.66650409E-05, 4.97740595E-13, ]
- [ -1.17490461E-13, 4.97740595E-13, 1.17842284E-04, ]
pressure_GPa: 5.4413E-01
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.36225760
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 70.166E-16; max= 70.166E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 1.9580E-07; max dE/dt= 3.2952E-07; dE/dt below (all hartree)
1 0.000000063455 0.000000048983 0.000000329518
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -6.346E-09 -4.898E-09 -3.295E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.263E-07 -2.519E-07 -1.694E-06 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS51_EIG
Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.12032
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.0000 (reduced coord)
-0.10657
--- !EnergyTerms
iteration_state : {dtset: 51, }
comment : Components of total free energy in Hartree
kinetic : 2.55101154409481E-01
hartree : 1.19978490320477E-01
xc : -5.77719474556703E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -5.59631451993222E-01
non_local_psp : 3.25160571141293E-01
total_energy : -1.00765808352530E+00
total_energy_eV : -2.74197709104388E+01
band_energy : -2.13134354518354E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66613102E-05 sigma(3 2)= 4.97740595E-13
sigma(2 2)= -8.66650409E-05 sigma(3 1)= -1.17490461E-13
sigma(3 3)= 1.17842284E-04 sigma(2 1)= 2.85774867E-11
-Cartesian components of stress tensor (GPa) [Pressure= 5.4413E-01 GPa]
- sigma(1 1)= -2.54966334E+00 sigma(3 2)= 1.46440314E-08
- sigma(2 2)= -2.54977310E+00 sigma(3 1)= -3.45668813E-09
- sigma(3 3)= 3.46703911E+00 sigma(2 1)= 8.40778545E-07
================================================================================
== DATASET 52 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 52, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, }
cutoff_energies: {ecut: 2.0, 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 51.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS51_WFK
_setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 52, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0076580835254 -1.008E+00 8.377E-15 1.592E-11
At SCF step 1 max residual= 8.38E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66613027E-05 sigma(3 2)= -2.84248639E-13
sigma(2 2)= -8.66650334E-05 sigma(3 1)= 7.02246277E-14
sigma(3 3)= 1.17842279E-04 sigma(2 1)= -3.45487178E-11
--- !ResultsGS
iteration_state: {dtset: 52, }
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: -1.008E+00, res2: 1.592E-11, residm: 8.377E-15, diffor: null, }
etotal : -1.00765808E+00
entropy : 0.00000000E+00
fermie : -1.06567179E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.66613027E-05, -3.45487178E-11, 7.02246277E-14, ]
- [ -3.45487178E-11, -8.66650334E-05, -2.84248639E-13, ]
- [ 7.02246277E-14, -2.84248639E-13, 1.17842279E-04, ]
pressure_GPa: 5.4413E-01
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.36225760
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 83.767E-16; max= 83.767E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 1.1146E-07; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000000039060 -0.000000108776 -0.000000154633
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 3.906E-09 1.088E-08 1.546E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 2.009E-07 5.593E-07 7.952E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS52_EIG
Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.12032
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.0000 (reduced coord)
-0.10657
--- !EnergyTerms
iteration_state : {dtset: 52, }
comment : Components of total free energy in Hartree
kinetic : 2.55101157153386E-01
hartree : 1.19978489958165E-01
xc : -5.77719473952789E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -5.59631445662066E-01
non_local_psp : 3.25160561824509E-01
total_energy : -1.00765808352542E+00
total_energy_eV : -2.74197709104421E+01
band_energy : -2.13134358300337E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66613027E-05 sigma(3 2)= -2.84248639E-13
sigma(2 2)= -8.66650334E-05 sigma(3 1)= 7.02246277E-14
sigma(3 3)= 1.17842279E-04 sigma(2 1)= -3.45487178E-11
-Cartesian components of stress tensor (GPa) [Pressure= 5.4413E-01 GPa]
- sigma(1 1)= -2.54966312E+00 sigma(3 2)= -8.36288229E-09
- sigma(2 2)= -2.54977289E+00 sigma(3 1)= 2.06607953E-09
- sigma(3 3)= 3.46703895E+00 sigma(2 1)= -1.01645820E-06
================================================================================
== DATASET 53 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 53, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, }
cutoff_energies: {ecut: 2.0, 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 51.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS51_WFK
_setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 53, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0076580835254 -1.008E+00 8.377E-15 1.592E-11
At SCF step 1 max residual= 8.38E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66613027E-05 sigma(3 2)= -2.84248662E-13
sigma(2 2)= -8.66650334E-05 sigma(3 1)= 7.02246812E-14
sigma(3 3)= 1.17842279E-04 sigma(2 1)= -3.45487179E-11
--- !ResultsGS
iteration_state: {dtset: 53, }
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: -1.008E+00, res2: 1.592E-11, residm: 8.377E-15, diffor: null, }
etotal : -1.00765808E+00
entropy : 0.00000000E+00
fermie : -1.06567179E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.66613027E-05, -3.45487179E-11, 7.02246812E-14, ]
- [ -3.45487179E-11, -8.66650334E-05, -2.84248662E-13, ]
- [ 7.02246812E-14, -2.84248662E-13, 1.17842279E-04, ]
pressure_GPa: 5.4413E-01
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.36225760
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 83.767E-16; max= 83.767E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 1.1146E-07; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000000039060 -0.000000108776 -0.000000154633
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 3.906E-09 1.088E-08 1.546E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 2.009E-07 5.593E-07 7.952E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS53_EIG
Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.12032
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.0000 (reduced coord)
-0.10657
--- !EnergyTerms
iteration_state : {dtset: 53, }
comment : Components of total free energy in Hartree
kinetic : 2.55101157153386E-01
hartree : 1.19978489958165E-01
xc : -5.77719473952789E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -5.59631445662066E-01
non_local_psp : 3.25160561824509E-01
total_energy : -1.00765808352542E+00
total_energy_eV : -2.74197709104421E+01
band_energy : -2.13134358300337E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66613027E-05 sigma(3 2)= -2.84248662E-13
sigma(2 2)= -8.66650334E-05 sigma(3 1)= 7.02246812E-14
sigma(3 3)= 1.17842279E-04 sigma(2 1)= -3.45487179E-11
-Cartesian components of stress tensor (GPa) [Pressure= 5.4413E-01 GPa]
- sigma(1 1)= -2.54966312E+00 sigma(3 2)= -8.36288294E-09
- sigma(2 2)= -2.54977289E+00 sigma(3 1)= 2.06608110E-09
- sigma(3 3)= 3.46703895E+00 sigma(2 1)= -1.01645820E-06
================================================================================
== DATASET 54 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 54, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, }
cutoff_energies: {ecut: 2.0, 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 51.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS51_WFK
_setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 54, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0076580835254 -1.008E+00 8.377E-15 1.592E-11
At SCF step 1 max residual= 8.38E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66613027E-05 sigma(3 2)= -2.84248605E-13
sigma(2 2)= -8.66650334E-05 sigma(3 1)= 7.02246625E-14
sigma(3 3)= 1.17842279E-04 sigma(2 1)= -3.45487178E-11
--- !ResultsGS
iteration_state: {dtset: 54, }
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: -1.008E+00, res2: 1.592E-11, residm: 8.377E-15, diffor: null, }
etotal : -1.00765808E+00
entropy : 0.00000000E+00
fermie : -1.06567179E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.66613027E-05, -3.45487178E-11, 7.02246625E-14, ]
- [ -3.45487178E-11, -8.66650334E-05, -2.84248605E-13, ]
- [ 7.02246625E-14, -2.84248605E-13, 1.17842279E-04, ]
pressure_GPa: 5.4413E-01
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.36225760
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 83.767E-16; max= 83.767E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 1.1146E-07; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000000039060 -0.000000108776 -0.000000154633
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 3.906E-09 1.088E-08 1.546E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 2.009E-07 5.593E-07 7.952E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS54_EIG
Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.12032
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.0000 (reduced coord)
-0.10657
--- !EnergyTerms
iteration_state : {dtset: 54, }
comment : Components of total free energy in Hartree
kinetic : 2.55101157153386E-01
hartree : 1.19978489958165E-01
xc : -5.77719473952789E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -5.59631445662064E-01
non_local_psp : 3.25160561824506E-01
total_energy : -1.00765808352542E+00
total_energy_eV : -2.74197709104421E+01
band_energy : -2.13134358300336E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66613027E-05 sigma(3 2)= -2.84248605E-13
sigma(2 2)= -8.66650334E-05 sigma(3 1)= 7.02246625E-14
sigma(3 3)= 1.17842279E-04 sigma(2 1)= -3.45487178E-11
-Cartesian components of stress tensor (GPa) [Pressure= 5.4413E-01 GPa]
- sigma(1 1)= -2.54966312E+00 sigma(3 2)= -8.36288129E-09
- sigma(2 2)= -2.54977289E+00 sigma(3 1)= 2.06608055E-09
- sigma(3 3)= 3.46703895E+00 sigma(2 1)= -1.01645820E-06
================================================================================
== DATASET 55 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 55, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, }
cutoff_energies: {ecut: 2.0, 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 51.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS51_WFK
_setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 55, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0076580835254 -1.008E+00 8.377E-15 1.592E-11
At SCF step 1 max residual= 8.38E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66613027E-05 sigma(3 2)= -2.84248639E-13
sigma(2 2)= -8.66650334E-05 sigma(3 1)= 7.02246277E-14
sigma(3 3)= 1.17842279E-04 sigma(2 1)= -3.45487178E-11
--- !ResultsGS
iteration_state: {dtset: 55, }
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: -1.008E+00, res2: 1.592E-11, residm: 8.377E-15, diffor: null, }
etotal : -1.00765808E+00
entropy : 0.00000000E+00
fermie : -1.06567179E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.66613027E-05, -3.45487178E-11, 7.02246277E-14, ]
- [ -3.45487178E-11, -8.66650334E-05, -2.84248639E-13, ]
- [ 7.02246277E-14, -2.84248639E-13, 1.17842279E-04, ]
pressure_GPa: 5.4413E-01
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.36225760
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 83.767E-16; max= 83.767E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 1.1146E-07; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000000039060 -0.000000108776 -0.000000154633
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 3.906E-09 1.088E-08 1.546E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 2.009E-07 5.593E-07 7.952E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS55_EIG
Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.12032
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.0000 (reduced coord)
-0.10657
--- !EnergyTerms
iteration_state : {dtset: 55, }
comment : Components of total free energy in Hartree
kinetic : 2.55101157153386E-01
hartree : 1.19978489958165E-01
xc : -5.77719473952789E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -5.59631445662066E-01
non_local_psp : 3.25160561824509E-01
total_energy : -1.00765808352542E+00
total_energy_eV : -2.74197709104421E+01
band_energy : -2.13134358300337E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66613027E-05 sigma(3 2)= -2.84248639E-13
sigma(2 2)= -8.66650334E-05 sigma(3 1)= 7.02246277E-14
sigma(3 3)= 1.17842279E-04 sigma(2 1)= -3.45487178E-11
-Cartesian components of stress tensor (GPa) [Pressure= 5.4413E-01 GPa]
- sigma(1 1)= -2.54966312E+00 sigma(3 2)= -8.36288229E-09
- sigma(2 2)= -2.54977289E+00 sigma(3 1)= 2.06607953E-09
- sigma(3 3)= 3.46703895E+00 sigma(2 1)= -1.01645820E-06
================================================================================
== DATASET 56 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 56, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, }
cutoff_energies: {ecut: 2.0, 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 51.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS51_WFK
_setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 56, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0076580835254 -1.008E+00 8.377E-15 1.592E-11
At SCF step 1 max residual= 8.38E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66613027E-05 sigma(3 2)= -2.84248601E-13
sigma(2 2)= -8.66650334E-05 sigma(3 1)= 7.02246945E-14
sigma(3 3)= 1.17842279E-04 sigma(2 1)= -3.45487177E-11
--- !ResultsGS
iteration_state: {dtset: 56, }
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: -1.008E+00, res2: 1.592E-11, residm: 8.377E-15, diffor: null, }
etotal : -1.00765808E+00
entropy : 0.00000000E+00
fermie : -1.06567179E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.66613027E-05, -3.45487177E-11, 7.02246945E-14, ]
- [ -3.45487177E-11, -8.66650334E-05, -2.84248601E-13, ]
- [ 7.02246945E-14, -2.84248601E-13, 1.17842279E-04, ]
pressure_GPa: 5.4413E-01
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.36225760
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 83.767E-16; max= 83.767E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 1.1146E-07; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000000039060 -0.000000108776 -0.000000154633
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 3.906E-09 1.088E-08 1.546E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 2.009E-07 5.593E-07 7.952E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS56_EIG
Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.12032
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.0000 (reduced coord)
-0.10657
--- !EnergyTerms
iteration_state : {dtset: 56, }
comment : Components of total free energy in Hartree
kinetic : 2.55101157153386E-01
hartree : 1.19978489958165E-01
xc : -5.77719473952789E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -5.59631445662064E-01
non_local_psp : 3.25160561824506E-01
total_energy : -1.00765808352542E+00
total_energy_eV : -2.74197709104421E+01
band_energy : -2.13134358300336E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66613027E-05 sigma(3 2)= -2.84248601E-13
sigma(2 2)= -8.66650334E-05 sigma(3 1)= 7.02246945E-14
sigma(3 3)= 1.17842279E-04 sigma(2 1)= -3.45487177E-11
-Cartesian components of stress tensor (GPa) [Pressure= 5.4413E-01 GPa]
- sigma(1 1)= -2.54966312E+00 sigma(3 2)= -8.36288117E-09
- sigma(2 2)= -2.54977289E+00 sigma(3 1)= 2.06608149E-09
- sigma(3 3)= 3.46703895E+00 sigma(2 1)= -1.01645820E-06
================================================================================
== DATASET 61 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 61, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, }
cutoff_energies: {ecut: 2.0, 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, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 61, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0064642203742 -1.006E+00 3.535E-05 1.262E+00
ETOT 2 -1.0075886309181 -1.124E-03 1.743E-08 3.704E-02
ETOT 3 -1.0076489022013 -6.027E-05 2.936E-07 2.822E-03
ETOT 4 -1.0076565261005 -7.624E-06 6.833E-08 3.749E-04
ETOT 5 -1.0076580246408 -1.499E-06 7.300E-09 2.579E-05
ETOT 6 -1.0076580828787 -5.824E-08 3.217E-10 7.128E-07
ETOT 7 -1.0076580835150 -6.363E-10 3.758E-12 2.702E-08
ETOT 8 -1.0076580835537 -3.873E-11 2.360E-13 4.851E-10
ETOT 9 -1.0076580835553 -1.589E-12 8.580E-15 7.624E-11
At SCF step 9 max residual= 8.58E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17842298E-04 sigma(3 2)= 4.13940837E-11
sigma(2 2)= -8.66650476E-05 sigma(3 1)= 3.25845750E-14
sigma(3 3)= -8.66613354E-05 sigma(2 1)= 2.10547710E-13
--- !ResultsGS
iteration_state: {dtset: 61, }
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: -1.589E-12, res2: 7.624E-11, residm: 8.580E-15, diffor: null, }
etotal : -1.00765808E+00
entropy : 0.00000000E+00
fermie : -1.06567167E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17842298E-04, 2.10547710E-13, 3.25845750E-14, ]
- [ 2.10547710E-13, -8.66650476E-05, 4.13940837E-11, ]
- [ 3.25845750E-14, 4.13940837E-11, -8.66613354E-05, ]
pressure_GPa: 5.4413E-01
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.36356322
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 85.804E-16; max= 85.804E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 2.2416E-07; max dE/dt= 3.6777E-07; dE/dt below (all hartree)
1 0.000000367768 0.000000093242 0.000000082401
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.678E-08 -9.324E-09 -8.240E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -1.891E-06 -4.795E-07 -4.237E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS61_EIG
Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.12032
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
-0.10657
--- !EnergyTerms
iteration_state : {dtset: 61, }
comment : Components of total free energy in Hartree
kinetic : 2.55101152396541E-01
hartree : 1.19978491439092E-01
xc : -5.77719476177813E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -5.59631466090904E-01
non_local_psp : 3.25160587724373E-01
total_energy : -1.00765808355533E+00
total_energy_eV : -2.74197709112561E+01
band_energy : -2.13134334934856E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17842298E-04 sigma(3 2)= 4.13940837E-11
sigma(2 2)= -8.66650476E-05 sigma(3 1)= 3.25845750E-14
sigma(3 3)= -8.66613354E-05 sigma(2 1)= 2.10547710E-13
-Cartesian components of stress tensor (GPa) [Pressure= 5.4413E-01 GPa]
- sigma(1 1)= 3.46703951E+00 sigma(3 2)= 1.21785578E-06
- sigma(2 2)= -2.54977330E+00 sigma(3 1)= 9.58671132E-10
- sigma(3 3)= -2.54966409E+00 sigma(2 1)= 6.19452646E-09
================================================================================
== DATASET 62 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 62, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, }
cutoff_energies: {ecut: 2.0, 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 61.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS61_WFK
_setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 62, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0076580835554 -1.008E+00 4.082E-15 1.222E-11
At SCF step 1 max residual= 4.08E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17842299E-04 sigma(3 2)= -3.72803533E-11
sigma(2 2)= -8.66650329E-05 sigma(3 1)= -1.73788615E-14
sigma(3 3)= -8.66613209E-05 sigma(2 1)= -7.83357871E-14
--- !ResultsGS
iteration_state: {dtset: 62, }
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: -1.008E+00, res2: 1.222E-11, residm: 4.082E-15, diffor: null, }
etotal : -1.00765808E+00
entropy : 0.00000000E+00
fermie : -1.06567178E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17842299E-04, -7.83357871E-14, -1.73788615E-14, ]
- [ -7.83357871E-14, -8.66650329E-05, -3.72803533E-11, ]
- [ -1.73788615E-14, -3.72803533E-11, -8.66613209E-05, ]
pressure_GPa: 5.4413E-01
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.36356320
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.820E-16; max= 40.820E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 4.1787E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000000018337 -0.000000049507 -0.000000049509
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 1.834E-09 4.951E-09 4.951E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 9.429E-08 2.546E-07 2.546E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS62_EIG
Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.12032
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
-0.10657
--- !EnergyTerms
iteration_state : {dtset: 62, }
comment : Components of total free energy in Hartree
kinetic : 2.55101157279849E-01
hartree : 1.19978489689849E-01
xc : -5.77719473756879E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -5.59631444376165E-01
non_local_psp : 3.25160560454555E-01
total_energy : -1.00765808355541E+00
total_energy_eV : -2.74197709112583E+01
band_energy : -2.13134356727410E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17842299E-04 sigma(3 2)= -3.72803533E-11
sigma(2 2)= -8.66650329E-05 sigma(3 1)= -1.73788615E-14
sigma(3 3)= -8.66613209E-05 sigma(2 1)= -7.83357871E-14
-Cartesian components of stress tensor (GPa) [Pressure= 5.4413E-01 GPa]
- sigma(1 1)= 3.46703956E+00 sigma(3 2)= -1.09682568E-06
- sigma(2 2)= -2.54977287E+00 sigma(3 1)= -5.11303672E-10
- sigma(3 3)= -2.54966366E+00 sigma(2 1)= -2.30471804E-09
================================================================================
== DATASET 63 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 63, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, }
cutoff_energies: {ecut: 2.0, 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 61.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS61_WFK
_setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 63, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0076580835554 -1.008E+00 4.082E-15 1.222E-11
At SCF step 1 max residual= 4.08E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17842299E-04 sigma(3 2)= -3.72803533E-11
sigma(2 2)= -8.66650329E-05 sigma(3 1)= -1.73788897E-14
sigma(3 3)= -8.66613209E-05 sigma(2 1)= -7.83358042E-14
--- !ResultsGS
iteration_state: {dtset: 63, }
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: -1.008E+00, res2: 1.222E-11, residm: 4.082E-15, diffor: null, }
etotal : -1.00765808E+00
entropy : 0.00000000E+00
fermie : -1.06567178E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17842299E-04, -7.83358042E-14, -1.73788897E-14, ]
- [ -7.83358042E-14, -8.66650329E-05, -3.72803533E-11, ]
- [ -1.73788897E-14, -3.72803533E-11, -8.66613209E-05, ]
pressure_GPa: 5.4413E-01
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.36356320
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.820E-16; max= 40.820E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 4.1787E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000000018337 -0.000000049507 -0.000000049509
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 1.834E-09 4.951E-09 4.951E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 9.429E-08 2.546E-07 2.546E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS63_EIG
Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.12032
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
-0.10657
--- !EnergyTerms
iteration_state : {dtset: 63, }
comment : Components of total free energy in Hartree
kinetic : 2.55101157279849E-01
hartree : 1.19978489689849E-01
xc : -5.77719473756880E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -5.59631444376165E-01
non_local_psp : 3.25160560454556E-01
total_energy : -1.00765808355541E+00
total_energy_eV : -2.74197709112583E+01
band_energy : -2.13134356727410E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17842299E-04 sigma(3 2)= -3.72803533E-11
sigma(2 2)= -8.66650329E-05 sigma(3 1)= -1.73788897E-14
sigma(3 3)= -8.66613209E-05 sigma(2 1)= -7.83358042E-14
-Cartesian components of stress tensor (GPa) [Pressure= 5.4413E-01 GPa]
- sigma(1 1)= 3.46703956E+00 sigma(3 2)= -1.09682568E-06
- sigma(2 2)= -2.54977287E+00 sigma(3 1)= -5.11304501E-10
- sigma(3 3)= -2.54966366E+00 sigma(2 1)= -2.30471854E-09
================================================================================
== DATASET 64 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 64, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, }
cutoff_energies: {ecut: 2.0, 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 61.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS61_WFK
_setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 64, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0076580835554 -1.008E+00 4.082E-15 1.222E-11
At SCF step 1 max residual= 4.08E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17842299E-04 sigma(3 2)= -3.72803533E-11
sigma(2 2)= -8.66650329E-05 sigma(3 1)= -1.73788940E-14
sigma(3 3)= -8.66613209E-05 sigma(2 1)= -7.83358046E-14
--- !ResultsGS
iteration_state: {dtset: 64, }
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: -1.008E+00, res2: 1.222E-11, residm: 4.082E-15, diffor: null, }
etotal : -1.00765808E+00
entropy : 0.00000000E+00
fermie : -1.06567178E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17842299E-04, -7.83358046E-14, -1.73788940E-14, ]
- [ -7.83358046E-14, -8.66650329E-05, -3.72803533E-11, ]
- [ -1.73788940E-14, -3.72803533E-11, -8.66613209E-05, ]
pressure_GPa: 5.4413E-01
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.36356320
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.820E-16; max= 40.820E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 4.1787E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000000018337 -0.000000049507 -0.000000049509
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 1.834E-09 4.951E-09 4.951E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 9.429E-08 2.546E-07 2.546E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS64_EIG
Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.12032
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
-0.10657
--- !EnergyTerms
iteration_state : {dtset: 64, }
comment : Components of total free energy in Hartree
kinetic : 2.55101157279849E-01
hartree : 1.19978489689849E-01
xc : -5.77719473756880E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -5.59631444376165E-01
non_local_psp : 3.25160560454556E-01
total_energy : -1.00765808355541E+00
total_energy_eV : -2.74197709112583E+01
band_energy : -2.13134356727410E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17842299E-04 sigma(3 2)= -3.72803533E-11
sigma(2 2)= -8.66650329E-05 sigma(3 1)= -1.73788940E-14
sigma(3 3)= -8.66613209E-05 sigma(2 1)= -7.83358046E-14
-Cartesian components of stress tensor (GPa) [Pressure= 5.4413E-01 GPa]
- sigma(1 1)= 3.46703956E+00 sigma(3 2)= -1.09682568E-06
- sigma(2 2)= -2.54977287E+00 sigma(3 1)= -5.11304629E-10
- sigma(3 3)= -2.54966366E+00 sigma(2 1)= -2.30471855E-09
================================================================================
== DATASET 65 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 65, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, }
cutoff_energies: {ecut: 2.0, 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 61.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS61_WFK
_setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 65, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0076580835554 -1.008E+00 4.082E-15 1.222E-11
At SCF step 1 max residual= 4.08E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17842299E-04 sigma(3 2)= -3.72803533E-11
sigma(2 2)= -8.66650329E-05 sigma(3 1)= -1.73788615E-14
sigma(3 3)= -8.66613209E-05 sigma(2 1)= -7.83357871E-14
--- !ResultsGS
iteration_state: {dtset: 65, }
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: -1.008E+00, res2: 1.222E-11, residm: 4.082E-15, diffor: null, }
etotal : -1.00765808E+00
entropy : 0.00000000E+00
fermie : -1.06567178E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17842299E-04, -7.83357871E-14, -1.73788615E-14, ]
- [ -7.83357871E-14, -8.66650329E-05, -3.72803533E-11, ]
- [ -1.73788615E-14, -3.72803533E-11, -8.66613209E-05, ]
pressure_GPa: 5.4413E-01
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.36356320
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.820E-16; max= 40.820E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 4.1787E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000000018337 -0.000000049507 -0.000000049509
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 1.834E-09 4.951E-09 4.951E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 9.429E-08 2.546E-07 2.546E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS65_EIG
Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.12032
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
-0.10657
--- !EnergyTerms
iteration_state : {dtset: 65, }
comment : Components of total free energy in Hartree
kinetic : 2.55101157279849E-01
hartree : 1.19978489689849E-01
xc : -5.77719473756879E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -5.59631444376165E-01
non_local_psp : 3.25160560454555E-01
total_energy : -1.00765808355541E+00
total_energy_eV : -2.74197709112583E+01
band_energy : -2.13134356727410E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17842299E-04 sigma(3 2)= -3.72803533E-11
sigma(2 2)= -8.66650329E-05 sigma(3 1)= -1.73788615E-14
sigma(3 3)= -8.66613209E-05 sigma(2 1)= -7.83357871E-14
-Cartesian components of stress tensor (GPa) [Pressure= 5.4413E-01 GPa]
- sigma(1 1)= 3.46703956E+00 sigma(3 2)= -1.09682568E-06
- sigma(2 2)= -2.54977287E+00 sigma(3 1)= -5.11303672E-10
- sigma(3 3)= -2.54966366E+00 sigma(2 1)= -2.30471804E-09
================================================================================
== DATASET 66 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 66, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, }
cutoff_energies: {ecut: 2.0, 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 61.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS61_WFK
_setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 66, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0076580835554 -1.008E+00 4.082E-15 1.222E-11
At SCF step 1 max residual= 4.08E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17842299E-04 sigma(3 2)= -3.72803532E-11
sigma(2 2)= -8.66650329E-05 sigma(3 1)= -1.73788501E-14
sigma(3 3)= -8.66613209E-05 sigma(2 1)= -7.83357835E-14
--- !ResultsGS
iteration_state: {dtset: 66, }
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: -1.008E+00, res2: 1.222E-11, residm: 4.082E-15, diffor: null, }
etotal : -1.00765808E+00
entropy : 0.00000000E+00
fermie : -1.06567178E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17842299E-04, -7.83357835E-14, -1.73788501E-14, ]
- [ -7.83357835E-14, -8.66650329E-05, -3.72803532E-11, ]
- [ -1.73788501E-14, -3.72803532E-11, -8.66613209E-05, ]
pressure_GPa: 5.4413E-01
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.36356320
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.820E-16; max= 40.820E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 4.1787E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000000018337 -0.000000049507 -0.000000049509
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 1.834E-09 4.951E-09 4.951E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 9.429E-08 2.546E-07 2.546E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS66_EIG
Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.12032
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
-0.10657
--- !EnergyTerms
iteration_state : {dtset: 66, }
comment : Components of total free energy in Hartree
kinetic : 2.55101157279849E-01
hartree : 1.19978489689849E-01
xc : -5.77719473756880E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -5.59631444376165E-01
non_local_psp : 3.25160560454556E-01
total_energy : -1.00765808355541E+00
total_energy_eV : -2.74197709112583E+01
band_energy : -2.13134356727410E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17842299E-04 sigma(3 2)= -3.72803532E-11
sigma(2 2)= -8.66650329E-05 sigma(3 1)= -1.73788501E-14
sigma(3 3)= -8.66613209E-05 sigma(2 1)= -7.83357835E-14
-Cartesian components of stress tensor (GPa) [Pressure= 5.4413E-01 GPa]
- sigma(1 1)= 3.46703956E+00 sigma(3 2)= -1.09682568E-06
- sigma(2 2)= -2.54977287E+00 sigma(3 1)= -5.11303337E-10
- sigma(3 3)= -2.54966366E+00 sigma(2 1)= -2.30471793E-09
================================================================================
== DATASET 71 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 71, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, }
cutoff_energies: {ecut: 2.0, 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, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 71, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.96964320626439 -9.696E-01 3.696E-05 1.733E+00
ETOT 2 -0.97192915057485 -2.286E-03 1.144E-08 6.020E-02
ETOT 3 -0.97198533319200 -5.618E-05 1.528E-07 3.557E-03
ETOT 4 -0.97199103326468 -5.700E-06 3.622E-08 2.226E-03
ETOT 5 -0.97200345360534 -1.242E-05 8.183E-09 1.021E-04
ETOT 6 -0.97200346352644 -9.921E-09 2.984E-11 2.447E-05
ETOT 7 -0.97200346573319 -2.207E-09 2.348E-12 1.096E-06
ETOT 8 -0.97200346580995 -7.676E-11 1.677E-13 1.116E-07
ETOT 9 -0.97200346581214 -2.190E-12 1.275E-14 4.221E-08
ETOT 10 -0.97200346581281 -6.732E-13 2.550E-15 2.066E-08
At SCF step 10 max residual= 2.55E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.36986518E-05 sigma(3 2)= -1.41571350E-11
sigma(2 2)= -8.37029433E-05 sigma(3 1)= -1.41528609E-11
sigma(3 3)= -8.36986704E-05 sigma(2 1)= -1.28885013E-11
--- !ResultsGS
iteration_state: {dtset: 71, }
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: -6.732E-13, res2: 2.066E-08, residm: 2.550E-15, diffor: null, }
etotal : -9.72003466E-01
entropy : 0.00000000E+00
fermie : -7.65564315E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.36986518E-05, -1.28885013E-11, -1.41528609E-11, ]
- [ -1.28885013E-11, -8.37029433E-05, -1.41571350E-11, ]
- [ -1.41528609E-11, -1.41571350E-11, -8.36986704E-05, ]
pressure_GPa: 2.4625E+00
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.41260501
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.502E-16; max= 25.502E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 1.1333E-07; max dE/dt= 9.5905E-08; dE/dt below (all hartree)
1 -0.000000131614 0.000000095905 -0.000000109589
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 1.316E-08 -9.591E-09 1.096E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 6.768E-07 -4.932E-07 5.635E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS71_EIG
Fermi (or HOMO) energy (hartree) = -0.07656 Average Vxc (hartree)= -0.11009
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.07656
--- !EnergyTerms
iteration_state : {dtset: 71, }
comment : Components of total free energy in Hartree
kinetic : 3.26458497905568E-01
hartree : 1.47758143562078E-01
xc : -6.03093254803866E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -6.40982974864115E-01
non_local_psp : 3.68403495234147E-01
total_energy : -9.72003465812809E-01
total_energy_eV : -2.64495594214827E+01
band_energy : -1.53112862990554E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.36986518E-05 sigma(3 2)= -1.41571350E-11
sigma(2 2)= -8.37029433E-05 sigma(3 1)= -1.41528609E-11
sigma(3 3)= -8.36986704E-05 sigma(2 1)= -1.28885013E-11
-Cartesian components of stress tensor (GPa) [Pressure= 2.4625E+00 GPa]
- sigma(1 1)= -2.46249894E+00 sigma(3 2)= -4.16517223E-07
- sigma(2 2)= -2.46262520E+00 sigma(3 1)= -4.16391473E-07
- sigma(3 3)= -2.46249948E+00 sigma(2 1)= -3.79192735E-07
================================================================================
== DATASET 72 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 72, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, }
cutoff_energies: {ecut: 2.0, 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 71.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS71_WFK
_setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 72, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.97200346581299 -9.720E-01 5.647E-15 6.332E-11
At SCF step 1 max residual= 5.65E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.36986167E-05 sigma(3 2)= -4.27814681E-12
sigma(2 2)= -8.37029057E-05 sigma(3 1)= -3.62216894E-12
sigma(3 3)= -8.36986357E-05 sigma(2 1)= -4.34474608E-12
--- !ResultsGS
iteration_state: {dtset: 72, }
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: -9.720E-01, res2: 6.332E-11, residm: 5.647E-15, diffor: null, }
etotal : -9.72003466E-01
entropy : 0.00000000E+00
fermie : -7.65563438E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.36986167E-05, -4.34474608E-12, -3.62216894E-12, ]
- [ -4.34474608E-12, -8.37029057E-05, -4.27814681E-12, ]
- [ -3.62216894E-12, -4.27814681E-12, -8.36986357E-05, ]
pressure_GPa: 2.4625E+00
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.41260494
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 56.474E-16; max= 56.474E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 2.0553E-07; max dE/dt= 1.4512E-07; dE/dt below (all hartree)
1 -0.000000247063 0.000000145120 -0.000000211247
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 2.471E-08 -1.451E-08 2.112E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 1.270E-06 -7.462E-07 1.086E-06 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS72_EIG
Fermi (or HOMO) energy (hartree) = -0.07656 Average Vxc (hartree)= -0.11009
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.07656
--- !EnergyTerms
iteration_state : {dtset: 72, }
comment : Components of total free energy in Hartree
kinetic : 3.26458498633154E-01
hartree : 1.47758127178955E-01
xc : -6.03093240079461E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -6.40982896224871E-01
non_local_psp : 3.68403417525851E-01
total_energy : -9.72003465812994E-01
total_energy_eV : -2.64495594214878E+01
band_energy : -1.53112687611001E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.36986167E-05 sigma(3 2)= -4.27814681E-12
sigma(2 2)= -8.37029057E-05 sigma(3 1)= -3.62216894E-12
sigma(3 3)= -8.36986357E-05 sigma(2 1)= -4.34474608E-12
-Cartesian components of stress tensor (GPa) [Pressure= 2.4625E+00 GPa]
- sigma(1 1)= -2.46249790E+00 sigma(3 2)= -1.25867403E-07
- sigma(2 2)= -2.46262409E+00 sigma(3 1)= -1.06567871E-07
- sigma(3 3)= -2.46249847E+00 sigma(2 1)= -1.27826821E-07
================================================================================
== DATASET 73 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 73, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, }
cutoff_energies: {ecut: 2.0, 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 71.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS71_WFK
_setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 73, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.97200346581299 -9.720E-01 5.647E-15 6.332E-11
At SCF step 1 max residual= 5.65E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.36986167E-05 sigma(3 2)= -4.27814685E-12
sigma(2 2)= -8.37029057E-05 sigma(3 1)= -3.62216893E-12
sigma(3 3)= -8.36986357E-05 sigma(2 1)= -4.34474610E-12
--- !ResultsGS
iteration_state: {dtset: 73, }
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: -9.720E-01, res2: 6.332E-11, residm: 5.647E-15, diffor: null, }
etotal : -9.72003466E-01
entropy : 0.00000000E+00
fermie : -7.65563438E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.36986167E-05, -4.34474610E-12, -3.62216893E-12, ]
- [ -4.34474610E-12, -8.37029057E-05, -4.27814685E-12, ]
- [ -3.62216893E-12, -4.27814685E-12, -8.36986357E-05, ]
pressure_GPa: 2.4625E+00
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.41260494
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 56.474E-16; max= 56.474E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 2.0553E-07; max dE/dt= 1.4512E-07; dE/dt below (all hartree)
1 -0.000000247063 0.000000145120 -0.000000211247
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 2.471E-08 -1.451E-08 2.112E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 1.270E-06 -7.462E-07 1.086E-06 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS73_EIG
Fermi (or HOMO) energy (hartree) = -0.07656 Average Vxc (hartree)= -0.11009
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.07656
--- !EnergyTerms
iteration_state : {dtset: 73, }
comment : Components of total free energy in Hartree
kinetic : 3.26458498633154E-01
hartree : 1.47758127178955E-01
xc : -6.03093240079461E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -6.40982896224871E-01
non_local_psp : 3.68403417525851E-01
total_energy : -9.72003465812994E-01
total_energy_eV : -2.64495594214878E+01
band_energy : -1.53112687611000E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.36986167E-05 sigma(3 2)= -4.27814685E-12
sigma(2 2)= -8.37029057E-05 sigma(3 1)= -3.62216893E-12
sigma(3 3)= -8.36986357E-05 sigma(2 1)= -4.34474610E-12
-Cartesian components of stress tensor (GPa) [Pressure= 2.4625E+00 GPa]
- sigma(1 1)= -2.46249790E+00 sigma(3 2)= -1.25867405E-07
- sigma(2 2)= -2.46262409E+00 sigma(3 1)= -1.06567871E-07
- sigma(3 3)= -2.46249847E+00 sigma(2 1)= -1.27826822E-07
================================================================================
== DATASET 74 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 74, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, }
cutoff_energies: {ecut: 2.0, 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 71.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS71_WFK
_setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 74, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.97200346581299 -9.720E-01 5.647E-15 6.332E-11
At SCF step 1 max residual= 5.65E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.36986167E-05 sigma(3 2)= -4.27814681E-12
sigma(2 2)= -8.37029057E-05 sigma(3 1)= -3.62216898E-12
sigma(3 3)= -8.36986357E-05 sigma(2 1)= -4.34474610E-12
--- !ResultsGS
iteration_state: {dtset: 74, }
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: -9.720E-01, res2: 6.332E-11, residm: 5.647E-15, diffor: null, }
etotal : -9.72003466E-01
entropy : 0.00000000E+00
fermie : -7.65563438E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.36986167E-05, -4.34474610E-12, -3.62216898E-12, ]
- [ -4.34474610E-12, -8.37029057E-05, -4.27814681E-12, ]
- [ -3.62216898E-12, -4.27814681E-12, -8.36986357E-05, ]
pressure_GPa: 2.4625E+00
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.41260494
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 56.474E-16; max= 56.474E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 2.0553E-07; max dE/dt= 1.4512E-07; dE/dt below (all hartree)
1 -0.000000247063 0.000000145120 -0.000000211247
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 2.471E-08 -1.451E-08 2.112E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 1.270E-06 -7.462E-07 1.086E-06 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS74_EIG
Fermi (or HOMO) energy (hartree) = -0.07656 Average Vxc (hartree)= -0.11009
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.07656
--- !EnergyTerms
iteration_state : {dtset: 74, }
comment : Components of total free energy in Hartree
kinetic : 3.26458498633154E-01
hartree : 1.47758127178955E-01
xc : -6.03093240079461E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -6.40982896224871E-01
non_local_psp : 3.68403417525852E-01
total_energy : -9.72003465812993E-01
total_energy_eV : -2.64495594214877E+01
band_energy : -1.53112687611001E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.36986167E-05 sigma(3 2)= -4.27814681E-12
sigma(2 2)= -8.37029057E-05 sigma(3 1)= -3.62216898E-12
sigma(3 3)= -8.36986357E-05 sigma(2 1)= -4.34474610E-12
-Cartesian components of stress tensor (GPa) [Pressure= 2.4625E+00 GPa]
- sigma(1 1)= -2.46249790E+00 sigma(3 2)= -1.25867404E-07
- sigma(2 2)= -2.46262409E+00 sigma(3 1)= -1.06567873E-07
- sigma(3 3)= -2.46249847E+00 sigma(2 1)= -1.27826822E-07
================================================================================
== DATASET 75 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 75, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, }
cutoff_energies: {ecut: 2.0, 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 71.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS71_WFK
_setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 75, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.97200346581299 -9.720E-01 5.647E-15 6.332E-11
At SCF step 1 max residual= 5.65E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.36986167E-05 sigma(3 2)= -4.27814681E-12
sigma(2 2)= -8.37029057E-05 sigma(3 1)= -3.62216894E-12
sigma(3 3)= -8.36986357E-05 sigma(2 1)= -4.34474608E-12
--- !ResultsGS
iteration_state: {dtset: 75, }
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: -9.720E-01, res2: 6.332E-11, residm: 5.647E-15, diffor: null, }
etotal : -9.72003466E-01
entropy : 0.00000000E+00
fermie : -7.65563438E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.36986167E-05, -4.34474608E-12, -3.62216894E-12, ]
- [ -4.34474608E-12, -8.37029057E-05, -4.27814681E-12, ]
- [ -3.62216894E-12, -4.27814681E-12, -8.36986357E-05, ]
pressure_GPa: 2.4625E+00
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.41260494
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 56.474E-16; max= 56.474E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 2.0553E-07; max dE/dt= 1.4512E-07; dE/dt below (all hartree)
1 -0.000000247063 0.000000145120 -0.000000211247
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 2.471E-08 -1.451E-08 2.112E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 1.270E-06 -7.462E-07 1.086E-06 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS75_EIG
Fermi (or HOMO) energy (hartree) = -0.07656 Average Vxc (hartree)= -0.11009
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.07656
--- !EnergyTerms
iteration_state : {dtset: 75, }
comment : Components of total free energy in Hartree
kinetic : 3.26458498633154E-01
hartree : 1.47758127178955E-01
xc : -6.03093240079461E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -6.40982896224871E-01
non_local_psp : 3.68403417525851E-01
total_energy : -9.72003465812994E-01
total_energy_eV : -2.64495594214878E+01
band_energy : -1.53112687611001E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.36986167E-05 sigma(3 2)= -4.27814681E-12
sigma(2 2)= -8.37029057E-05 sigma(3 1)= -3.62216894E-12
sigma(3 3)= -8.36986357E-05 sigma(2 1)= -4.34474608E-12
-Cartesian components of stress tensor (GPa) [Pressure= 2.4625E+00 GPa]
- sigma(1 1)= -2.46249790E+00 sigma(3 2)= -1.25867403E-07
- sigma(2 2)= -2.46262409E+00 sigma(3 1)= -1.06567871E-07
- sigma(3 3)= -2.46249847E+00 sigma(2 1)= -1.27826821E-07
================================================================================
== DATASET 76 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 76, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, }
cutoff_energies: {ecut: 2.0, 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 71.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS71_WFK
_setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 76, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.97200346581299 -9.720E-01 5.647E-15 6.332E-11
At SCF step 1 max residual= 5.65E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.36986167E-05 sigma(3 2)= -4.27814679E-12
sigma(2 2)= -8.37029057E-05 sigma(3 1)= -3.62216889E-12
sigma(3 3)= -8.36986357E-05 sigma(2 1)= -4.34474604E-12
--- !ResultsGS
iteration_state: {dtset: 76, }
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: -9.720E-01, res2: 6.332E-11, residm: 5.647E-15, diffor: null, }
etotal : -9.72003466E-01
entropy : 0.00000000E+00
fermie : -7.65563438E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.36986167E-05, -4.34474604E-12, -3.62216889E-12, ]
- [ -4.34474604E-12, -8.37029057E-05, -4.27814679E-12, ]
- [ -3.62216889E-12, -4.27814679E-12, -8.36986357E-05, ]
pressure_GPa: 2.4625E+00
xred :
- [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.41260494
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 56.474E-16; max= 56.474E-16
reduced coordinates (array xred) for 1 atoms
0.100000000000 0.150000000000 0.200000000000
rms dE/dt= 2.0553E-07; max dE/dt= 1.4512E-07; dE/dt below (all hartree)
1 -0.000000247063 0.000000145120 -0.000000211247
cartesian coordinates (angstrom) at end:
1 0.52917720859000 0.79376581288500 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 2.471E-08 -1.451E-08 2.112E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 1.270E-06 -7.462E-07 1.086E-06 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS76_EIG
Fermi (or HOMO) energy (hartree) = -0.07656 Average Vxc (hartree)= -0.11009
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.07656
--- !EnergyTerms
iteration_state : {dtset: 76, }
comment : Components of total free energy in Hartree
kinetic : 3.26458498633154E-01
hartree : 1.47758127178955E-01
xc : -6.03093240079461E-01
Ewald energy : -5.67459495896131E-01
psp_core : -3.08787695049006E-03
local_psp : -6.40982896224871E-01
non_local_psp : 3.68403417525852E-01
total_energy : -9.72003465812993E-01
total_energy_eV : -2.64495594214877E+01
band_energy : -1.53112687611001E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.36986167E-05 sigma(3 2)= -4.27814679E-12
sigma(2 2)= -8.37029057E-05 sigma(3 1)= -3.62216889E-12
sigma(3 3)= -8.36986357E-05 sigma(2 1)= -4.34474604E-12
-Cartesian components of stress tensor (GPa) [Pressure= 2.4625E+00 GPa]
- sigma(1 1)= -2.46249790E+00 sigma(3 2)= -1.25867403E-07
- sigma(2 2)= -2.46262409E+00 sigma(3 1)= -1.06567870E-07
- sigma(3 3)= -2.46249847E+00 sigma(2 1)= -1.27826820E-07
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 2.43050000E+01
diemac 1.00000000E+00
ecut 2.00000000E+00 Hartree
etotal11 -1.0413897270E+00
etotal12 -1.0413897270E+00
etotal13 -1.0413897270E+00
etotal14 -1.0413897270E+00
etotal15 -1.0413897270E+00
etotal16 -1.0413897270E+00
etotal21 -1.0413897271E+00
etotal22 -1.0413897271E+00
etotal23 -1.0413897271E+00
etotal24 -1.0413897271E+00
etotal25 -1.0413897271E+00
etotal26 -1.0413897271E+00
etotal31 -1.0076588835E+00
etotal32 -1.0076588835E+00
etotal33 -1.0076588835E+00
etotal34 -1.0076588835E+00
etotal35 -1.0076588835E+00
etotal36 -1.0076588835E+00
etotal41 -1.0413889538E+00
etotal42 -1.0413889538E+00
etotal43 -1.0413889538E+00
etotal44 -1.0413889538E+00
etotal45 -1.0413889538E+00
etotal46 -1.0413889538E+00
etotal51 -1.0076580835E+00
etotal52 -1.0076580835E+00
etotal53 -1.0076580835E+00
etotal54 -1.0076580835E+00
etotal55 -1.0076580835E+00
etotal56 -1.0076580835E+00
etotal61 -1.0076580836E+00
etotal62 -1.0076580836E+00
etotal63 -1.0076580836E+00
etotal64 -1.0076580836E+00
etotal65 -1.0076580836E+00
etotal66 -1.0076580836E+00
etotal71 -9.7200346581E-01
etotal72 -9.7200346581E-01
etotal73 -9.7200346581E-01
etotal74 -9.7200346581E-01
etotal75 -9.7200346581E-01
etotal76 -9.7200346581E-01
fcart11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart15 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart16 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart22 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart23 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart24 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart25 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart26 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart31 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart32 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart33 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart34 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart35 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart36 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart41 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart42 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart43 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart44 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart45 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart46 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart51 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart52 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart53 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart54 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart55 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart56 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart61 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart62 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart63 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart64 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart65 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart66 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart71 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart72 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart73 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart74 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart75 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart76 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg11 400
- fftalg12 400
- fftalg13 401
- fftalg14 401
- fftalg15 402
- fftalg16 402
- fftalg21 400
- fftalg22 400
- fftalg23 401
- fftalg24 401
- fftalg25 402
- fftalg26 402
- fftalg31 400
- fftalg32 400
- fftalg33 401
- fftalg34 401
- fftalg35 402
- fftalg36 402
- fftalg41 400
- fftalg42 400
- fftalg43 401
- fftalg44 401
- fftalg45 402
- fftalg46 402
- fftalg51 400
- fftalg52 400
- fftalg53 401
- fftalg54 401
- fftalg55 402
- fftalg56 402
- fftalg61 400
- fftalg62 400
- fftalg63 401
- fftalg64 401
- fftalg65 402
- fftalg66 402
- fftalg71 400
- fftalg72 400
- fftalg73 401
- fftalg74 401
- fftalg75 402
- fftalg76 402
getwfk11 0
getwfk12 -1
getwfk13 -2
getwfk14 -3
getwfk15 -4
getwfk16 -5
getwfk21 0
getwfk22 -1
getwfk23 -2
getwfk24 -3
getwfk25 -4
getwfk26 -5
getwfk31 0
getwfk32 -1
getwfk33 -2
getwfk34 -3
getwfk35 -4
getwfk36 -5
getwfk41 0
getwfk42 -1
getwfk43 -2
getwfk44 -3
getwfk45 -4
getwfk46 -5
getwfk51 0
getwfk52 -1
getwfk53 -2
getwfk54 -3
getwfk55 -4
getwfk56 -5
getwfk61 0
getwfk62 -1
getwfk63 -2
getwfk64 -3
getwfk65 -4
getwfk66 -5
getwfk71 0
getwfk72 -1
getwfk73 -2
getwfk74 -3
getwfk75 -4
getwfk76 -5
intxc 1
istwfk11 3
istwfk12 1
istwfk13 1
istwfk14 3
istwfk15 1
istwfk16 3
istwfk21 4
istwfk22 1
istwfk23 1
istwfk24 4
istwfk25 1
istwfk26 4
istwfk31 5
istwfk32 1
istwfk33 1
istwfk34 5
istwfk35 1
istwfk36 5
istwfk41 6
istwfk42 1
istwfk43 1
istwfk44 6
istwfk45 1
istwfk46 6
istwfk51 7
istwfk52 1
istwfk53 1
istwfk54 7
istwfk55 1
istwfk56 7
istwfk61 8
istwfk62 1
istwfk63 1
istwfk64 8
istwfk65 1
istwfk66 8
istwfk71 9
istwfk72 1
istwfk73 1
istwfk74 9
istwfk75 1
istwfk76 9
jdtset 11 12 13 14 15 16 21 22 23 24
25 26 31 32 33 34 35 36 41 42
43 44 45 46 51 52 53 54 55 56
61 62 63 64 65 66 71 72 73 74
75 76
kpt11 5.00000000E-01 0.00000000E+00 0.00000000E+00
kpt12 5.00000000E-01 0.00000000E+00 0.00000000E+00
kpt13 5.00000000E-01 0.00000000E+00 0.00000000E+00
kpt14 5.00000000E-01 0.00000000E+00 0.00000000E+00
kpt15 5.00000000E-01 0.00000000E+00 0.00000000E+00
kpt16 5.00000000E-01 0.00000000E+00 0.00000000E+00
kpt21 0.00000000E+00 0.00000000E+00 5.00000000E-01
kpt22 0.00000000E+00 0.00000000E+00 5.00000000E-01
kpt23 0.00000000E+00 0.00000000E+00 5.00000000E-01
kpt24 0.00000000E+00 0.00000000E+00 5.00000000E-01
kpt25 0.00000000E+00 0.00000000E+00 5.00000000E-01
kpt26 0.00000000E+00 0.00000000E+00 5.00000000E-01
kpt31 5.00000000E-01 0.00000000E+00 5.00000000E-01
kpt32 5.00000000E-01 0.00000000E+00 5.00000000E-01
kpt33 5.00000000E-01 0.00000000E+00 5.00000000E-01
kpt34 5.00000000E-01 0.00000000E+00 5.00000000E-01
kpt35 5.00000000E-01 0.00000000E+00 5.00000000E-01
kpt36 5.00000000E-01 0.00000000E+00 5.00000000E-01
kpt41 0.00000000E+00 5.00000000E-01 0.00000000E+00
kpt42 0.00000000E+00 5.00000000E-01 0.00000000E+00
kpt43 0.00000000E+00 5.00000000E-01 0.00000000E+00
kpt44 0.00000000E+00 5.00000000E-01 0.00000000E+00
kpt45 0.00000000E+00 5.00000000E-01 0.00000000E+00
kpt46 0.00000000E+00 5.00000000E-01 0.00000000E+00
kpt51 5.00000000E-01 5.00000000E-01 0.00000000E+00
kpt52 5.00000000E-01 5.00000000E-01 0.00000000E+00
kpt53 5.00000000E-01 5.00000000E-01 0.00000000E+00
kpt54 5.00000000E-01 5.00000000E-01 0.00000000E+00
kpt55 5.00000000E-01 5.00000000E-01 0.00000000E+00
kpt56 5.00000000E-01 5.00000000E-01 0.00000000E+00
kpt61 0.00000000E+00 5.00000000E-01 5.00000000E-01
kpt62 0.00000000E+00 5.00000000E-01 5.00000000E-01
kpt63 0.00000000E+00 5.00000000E-01 5.00000000E-01
kpt64 0.00000000E+00 5.00000000E-01 5.00000000E-01
kpt65 0.00000000E+00 5.00000000E-01 5.00000000E-01
kpt66 0.00000000E+00 5.00000000E-01 5.00000000E-01
kpt71 5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt72 5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt73 5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt74 5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt75 5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt76 5.00000000E-01 5.00000000E-01 5.00000000E-01
kptopt 0
P mkmem 1
natom 1
nband 1
ndtset 42
ngfft 15 15 15
nkpt 1
nline 3
nstep 20
nsym 1
ntypat 1
occ 2.000000
spgroup 1
strten11 -8.9733215750E-05 1.1315590237E-04 1.1315589608E-04
1.2699810288E-13 9.1881524922E-13 2.2522261514E-12
strten12 -8.9733255852E-05 1.1315576968E-04 1.1315576330E-04
-2.3546698917E-14 -1.9597134123E-13 -4.7965384837E-13
strten13 -8.9733255852E-05 1.1315576968E-04 1.1315576330E-04
-2.3546714506E-14 -1.9597132574E-13 -4.7965388218E-13
strten14 -8.9733255852E-05 1.1315576968E-04 1.1315576330E-04
-2.3546703176E-14 -1.9597134129E-13 -4.7965386002E-13
strten15 -8.9733255852E-05 1.1315576968E-04 1.1315576330E-04
-2.3546698917E-14 -1.9597134123E-13 -4.7965384837E-13
strten16 -8.9733255852E-05 1.1315576968E-04 1.1315576330E-04
-2.3546685878E-14 -1.9597134203E-13 -4.7965389663E-13
strten21 1.1315587119E-04 1.1315585887E-04 -8.9733236340E-05
2.0821647444E-12 1.3295579029E-12 2.1395886899E-13
strten22 1.1315580811E-04 1.1315579574E-04 -8.9733268753E-05
-6.6375559404E-13 -4.2879743342E-13 -5.9305735760E-14
strten23 1.1315580811E-04 1.1315579574E-04 -8.9733268753E-05
-6.6375559392E-13 -4.2879744600E-13 -5.9305756530E-14
strten24 1.1315580811E-04 1.1315579574E-04 -8.9733268753E-05
-6.6375560454E-13 -4.2879749237E-13 -5.9305738057E-14
strten25 1.1315580811E-04 1.1315579574E-04 -8.9733268753E-05
-6.6375559404E-13 -4.2879743342E-13 -5.9305735760E-14
strten26 1.1315580811E-04 1.1315579574E-04 -8.9733268753E-05
-6.6375562338E-13 -4.2879747350E-13 -5.9305744014E-14
strten31 -8.6661215607E-05 1.1784216437E-04 -8.6661233063E-05
1.9984848905E-13 -3.6817373169E-11 -1.1176128049E-13
strten32 -8.6661204971E-05 1.1784223438E-04 -8.6661223330E-05
-1.5868235277E-13 5.5164687485E-11 6.3306110969E-14
strten33 -8.6661204971E-05 1.1784223438E-04 -8.6661223330E-05
-1.5868233898E-13 5.5164687383E-11 6.3306111609E-14
strten34 -8.6661204971E-05 1.1784223438E-04 -8.6661223330E-05
-1.5868226887E-13 5.5164687516E-11 6.3306145198E-14
strten35 -8.6661204971E-05 1.1784223438E-04 -8.6661223330E-05
-1.5868235277E-13 5.5164687485E-11 6.3306110969E-14
strten36 -8.6661204971E-05 1.1784223438E-04 -8.6661223330E-05
-1.5868232443E-13 5.5164687499E-11 6.3306088406E-14
strten41 1.1315597699E-04 -8.9736645783E-05 1.1315595763E-04
-1.5128827419E-13 1.8222731331E-14 -7.4868337249E-14
strten42 1.1315597699E-04 -8.9736645783E-05 1.1315595763E-04
-1.5128827702E-13 1.8222730934E-14 -7.4868316742E-14
strten43 1.1315597699E-04 -8.9736645783E-05 1.1315595763E-04
-1.5128827852E-13 1.8222728240E-14 -7.4868319156E-14
strten44 1.1315597699E-04 -8.9736645783E-05 1.1315595763E-04
-1.5128827725E-13 1.8222731499E-14 -7.4868336161E-14
strten45 1.1315597699E-04 -8.9736645783E-05 1.1315595763E-04
-1.5128827702E-13 1.8222730934E-14 -7.4868316742E-14
strten46 1.1315597699E-04 -8.9736645783E-05 1.1315595763E-04
-1.5128827419E-13 1.8222731331E-14 -7.4868337249E-14
strten51 -8.6661310154E-05 -8.6665040870E-05 1.1784228411E-04
4.9774059508E-13 -1.1749046126E-13 2.8577486697E-11
strten52 -8.6661302704E-05 -8.6665033443E-05 1.1784227858E-04
-2.8424863950E-13 7.0224627726E-14 -3.4548717824E-11
strten53 -8.6661302704E-05 -8.6665033443E-05 1.1784227858E-04
-2.8424866157E-13 7.0224681196E-14 -3.4548717939E-11
strten54 -8.6661302704E-05 -8.6665033443E-05 1.1784227858E-04
-2.8424860543E-13 7.0224662513E-14 -3.4548717763E-11
strten55 -8.6661302704E-05 -8.6665033443E-05 1.1784227858E-04
-2.8424863950E-13 7.0224627726E-14 -3.4548717824E-11
strten56 -8.6661302704E-05 -8.6665033443E-05 1.1784227858E-04
-2.8424860134E-13 7.0224694462E-14 -3.4548717720E-11
strten61 1.1784229768E-04 -8.6665047607E-05 -8.6661335429E-05
4.1394083684E-11 3.2584574980E-14 2.1054771021E-13
strten62 1.1784229935E-04 -8.6665032887E-05 -8.6661320905E-05
-3.7280353298E-11 -1.7378861519E-14 -7.8335787121E-14
strten63 1.1784229935E-04 -8.6665032887E-05 -8.6661320905E-05
-3.7280353253E-11 -1.7378889664E-14 -7.8335804177E-14
strten64 1.1784229935E-04 -8.6665032887E-05 -8.6661320905E-05
-3.7280353274E-11 -1.7378894039E-14 -7.8335804591E-14
strten65 1.1784229935E-04 -8.6665032887E-05 -8.6661320905E-05
-3.7280353298E-11 -1.7378861519E-14 -7.8335787121E-14
strten66 1.1784229935E-04 -8.6665032887E-05 -8.6661320905E-05
-3.7280353227E-11 -1.7378850126E-14 -7.8335783546E-14
strten71 -8.3698651828E-05 -8.3702943253E-05 -8.3698670357E-05
-1.4157135032E-11 -1.4152860879E-11 -1.2888501269E-11
strten72 -8.3698616653E-05 -8.3702905748E-05 -8.3698635700E-05
-4.2781468074E-12 -3.6221689365E-12 -4.3447460822E-12
strten73 -8.3698616653E-05 -8.3702905748E-05 -8.3698635700E-05
-4.2781468454E-12 -3.6221689304E-12 -4.3447460963E-12
strten74 -8.3698616653E-05 -8.3702905748E-05 -8.3698635700E-05
-4.2781468139E-12 -3.6221689822E-12 -4.3447460997E-12
strten75 -8.3698616653E-05 -8.3702905748E-05 -8.3698635700E-05
-4.2781468074E-12 -3.6221689365E-12 -4.3447460822E-12
strten76 -8.3698616653E-05 -8.3702905748E-05 -8.3698635700E-05
-4.2781467925E-12 -3.6221688936E-12 -4.3447460375E-12
tolwfr 1.00000000E-14
typat 1
xangst 5.2917720859E-01 7.9376581289E-01 1.0583544172E+00
xcart 1.0000000000E+00 1.5000000000E+00 2.0000000000E+00
xred 1.0000000000E-01 1.5000000000E-01 2.0000000000E-01
znucl 12.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] 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
-
- [2] 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
-
- [3] 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
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 5.6 wall= 5.8
================================================================================
Calculation completed.
.Delivered 205 WARNINGs and 173 COMMENTs to log file.
+Overall time at end (sec) : cpu= 5.6 wall= 5.8
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