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.Version 10.3.4-d of ABINIT, released Nov 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 : Sun 15 Dec 2024.
- ( at 13h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Test_suite/libxc_t20/t20.abi
- output file -> t20.abo
- root for input files -> t20i
- root for output files -> t20o
DATASET 1 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 2 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 3 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 4 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 5 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 6 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 7 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 8 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 8.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 9 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 9.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 10 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 10.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 11 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 12 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 12.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 13 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 13.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 14 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 14.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 15 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 15.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 16 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 16.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 17 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 17.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 23 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 23.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 24 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 24.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 25 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 25.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 26 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 26.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 28 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 28.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 29 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 29.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 30 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 30.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 31 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 31.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 32 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 32.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 33 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 33.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 35 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 35.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 36 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 36.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 37 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 37.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 38 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 38.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 44 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 44.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 45 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 45.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 46 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 46.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 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 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
amu 4.00260200E+00
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 5.00000000E+01 Hartree
- fftalg 512
ixc1 -1025
ixc2 -1027
ixc3 -1028
ixc4 -1029
ixc5 -1030
ixc6 -1031
ixc7 1
ixc8 -91131
ixc9 -92131
ixc10 -98131
ixc11 -150131
ixc12 -151131
ixc13 -158131
ixc14 -191131
ixc15 -192131
ixc16 1
ixc17 -524131
ixc23 -106084
ixc24 -106085
ixc25 -106086
ixc26 -106087
ixc28 -106089
ixc29 -106099
ixc30 -106100
ixc31 -106152
ixc32 -106153
ixc33 -106159
ixc35 -93
ixc36 1
ixc37 -95
ixc38 -96
ixc44 -194
ixc45 -195
ixc46 -196
jdtset 1 2 3 4 5 6 7 8 9 10
11 12 13 14 15 16 17 23 24 25
26 28 29 30 31 32 33 35 36 37
38 44 45 46
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
kptopt 0
P mkmem 1
natom 1
nband 1
ndtset 34
ngfft 32 32 32
nkpt 1
nline 1
nstep 1
nsym 48
ntypat 1
occ 2.000000
prtden 0
prteig 0
prtwf 0
spgroup 221
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
tolwfr 1.00000000E-14
typat 1
znucl 2.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
chkinp: Checking input parameters for consistency, jdtset= 7.
chkinp: Checking input parameters for consistency, jdtset= 8.
chkinp: Checking input parameters for consistency, jdtset= 9.
chkinp: Checking input parameters for consistency, jdtset= 10.
chkinp: Checking input parameters for consistency, jdtset= 11.
chkinp: Checking input parameters for consistency, jdtset= 12.
chkinp: Checking input parameters for consistency, jdtset= 13.
chkinp: Checking input parameters for consistency, jdtset= 14.
chkinp: Checking input parameters for consistency, jdtset= 15.
chkinp: Checking input parameters for consistency, jdtset= 16.
chkinp: Checking input parameters for consistency, jdtset= 17.
chkinp: Checking input parameters for consistency, jdtset= 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= 28.
chkinp: Checking input parameters for consistency, jdtset= 29.
chkinp: Checking input parameters for consistency, jdtset= 30.
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= 35.
chkinp: Checking input parameters for consistency, jdtset= 36.
chkinp: Checking input parameters for consistency, jdtset= 37.
chkinp: Checking input parameters for consistency, jdtset= 38.
chkinp: Checking input parameters for consistency, jdtset= 44.
chkinp: Checking input parameters for consistency, jdtset= 45.
chkinp: Checking input parameters for consistency, jdtset= 46.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
2.51327412E-05 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.7830473667466 -2.783E+00 5.057E-01 2.494E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.63985280E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.63985280E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.63985280E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.057E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.783E+00, res2: 2.494E+01, residm: 5.057E-01, diffor: null, }
etotal : -2.78304737E+00
entropy : 0.00000000E+00
fermie : -5.12379251E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.63985280E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.63985280E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.63985280E-04, ]
pressure_GPa: 4.8246E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.91882121
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.572E-02; max= 50.572E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.51238 Average Vxc (hartree)= -0.18592
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.51238
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.74415277450391E+00
hartree : 1.00570712527284E+00
xc : -1.03718546269876E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.36080301309426E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.78304736674660E+00
total_energy_eV : -7.57305701971041E+01
band_energy : -1.02475850191677E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.63985280E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.63985280E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.63985280E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.8246E+00 GPa]
- sigma(1 1)= -4.82461270E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -4.82461270E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.82461270E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.7287862692458 -2.729E+00 5.022E-01 2.154E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.70989116E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.70989116E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.70989116E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.022E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.729E+00, res2: 2.154E+01, residm: 5.022E-01, diffor: null, }
etotal : -2.72878627E+00
entropy : 0.00000000E+00
fermie : -4.83547014E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.70989116E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.70989116E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.70989116E-04, ]
pressure_GPa: 5.0307E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.91772484
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.224E-02; max= 50.224E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.48355 Average Vxc (hartree)= -0.16379
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.48355
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 2.73548434186821E+00
hartree : 1.00160107214104E+00
xc : -9.80804663652784E-01
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.35014822887193E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.72878626924579E+00
total_energy_eV : -7.42540506443445E+01
band_energy : -9.67094028298111E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.70989116E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.70989116E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.70989116E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 5.0307E+00 GPa]
- sigma(1 1)= -5.03067261E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -5.03067261E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -5.03067261E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.7466409368168 -2.747E+00 5.036E-01 2.257E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.65280332E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.65280332E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.65280332E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.036E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.747E+00, res2: 2.257E+01, residm: 5.036E-01, diffor: null, }
etotal : -2.74664094E+00
entropy : 0.00000000E+00
fermie : -4.93413532E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.65280332E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.65280332E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.65280332E-04, ]
pressure_GPa: 4.8627E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.91815779
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.360E-02; max= 50.360E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.49341 Average Vxc (hartree)= -0.17142
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.49341
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 2.74005182923027E+00
hartree : 1.00358150086596E+00
xc : -9.99691023307303E-01
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.35566445287539E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.74664093681680E+00
total_energy_eV : -7.47399008573119E+01
band_energy : -9.86827064396060E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.65280332E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.65280332E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.65280332E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.8627E+00 GPa]
- sigma(1 1)= -4.86271443E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -4.86271443E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.86271443E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.7466409368168 -2.747E+00 5.036E-01 2.257E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.65280332E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.65280332E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.65280332E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.036E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.747E+00, res2: 2.257E+01, residm: 5.036E-01, diffor: null, }
etotal : -2.74664094E+00
entropy : 0.00000000E+00
fermie : -4.93413532E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.65280332E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.65280332E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.65280332E-04, ]
pressure_GPa: 4.8627E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.91815779
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.360E-02; max= 50.360E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.49341 Average Vxc (hartree)= -0.17142
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.49341
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 2.74005182923027E+00
hartree : 1.00358150086596E+00
xc : -9.99691023307304E-01
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.35566445287539E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.74664093681680E+00
total_energy_eV : -7.47399008573119E+01
band_energy : -9.86827064396060E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.65280332E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.65280332E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.65280332E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.8627E+00 GPa]
- sigma(1 1)= -4.86271443E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -4.86271443E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.86271443E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.7466409368168 -2.747E+00 5.036E-01 2.257E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.65280332E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.65280332E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.65280332E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.036E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.747E+00, res2: 2.257E+01, residm: 5.036E-01, diffor: null, }
etotal : -2.74664094E+00
entropy : 0.00000000E+00
fermie : -4.93413532E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.65280332E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.65280332E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.65280332E-04, ]
pressure_GPa: 4.8627E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.91815779
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.360E-02; max= 50.360E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.49341 Average Vxc (hartree)= -0.17142
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.49341
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 2.74005182923027E+00
hartree : 1.00358150086596E+00
xc : -9.99691023307304E-01
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.35566445287539E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.74664093681680E+00
total_energy_eV : -7.47399008573119E+01
band_energy : -9.86827064396060E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.65280332E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.65280332E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.65280332E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.8627E+00 GPa]
- sigma(1 1)= -4.86271443E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -4.86271443E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.86271443E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.7466409368168 -2.747E+00 5.036E-01 2.257E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.65280332E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.65280332E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.65280332E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.036E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.747E+00, res2: 2.257E+01, residm: 5.036E-01, diffor: null, }
etotal : -2.74664094E+00
entropy : 0.00000000E+00
fermie : -4.93413532E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.65280332E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.65280332E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.65280332E-04, ]
pressure_GPa: 4.8627E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.91815779
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.360E-02; max= 50.360E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.49341 Average Vxc (hartree)= -0.17142
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.49341
--- !EnergyTerms
iteration_state : {dtset: 6, }
comment : Components of total free energy in Hartree
kinetic : 2.74005182923027E+00
hartree : 1.00358150086596E+00
xc : -9.99691023307304E-01
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.35566445287539E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.74664093681680E+00
total_energy_eV : -7.47399008573119E+01
band_energy : -9.86827064396060E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.65280332E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.65280332E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.65280332E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.8627E+00 GPa]
- sigma(1 1)= -4.86271443E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -4.86271443E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.86271443E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, 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)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 7, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.7457391985106 -2.746E+00 5.035E-01 2.260E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64970769E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.64970769E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.64970769E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.035E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 7, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.746E+00, res2: 2.260E+01, residm: 5.035E-01, diffor: null, }
etotal : -2.74573920E+00
entropy : 0.00000000E+00
fermie : -4.92870930E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.64970769E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.64970769E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.64970769E-04, ]
pressure_GPa: 4.8536E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.91809473
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.354E-02; max= 50.354E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.49287 Average Vxc (hartree)= -0.17143
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.49287
--- !EnergyTerms
iteration_state : {dtset: 7, }
comment : Components of total free energy in Hartree
kinetic : 2.73983853925060E+00
hartree : 1.00342902569119E+00
xc : -9.98708646553020E-01
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.35537932616907E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.74573919851064E+00
total_energy_eV : -7.47153633101217E+01
band_energy : -9.85741860749021E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64970769E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.64970769E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.64970769E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.8536E+00 GPa]
- sigma(1 1)= -4.85360678E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -4.85360678E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.85360678E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 8 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 8, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 8, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.8208507955899 -2.821E+00 4.941E-01 4.339E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.21172672E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.21172672E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.21172672E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 4.941E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 8, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.821E+00, res2: 4.339E+02, residm: 4.941E-01, diffor: null, }
etotal : -2.82085080E+00
entropy : 0.00000000E+00
fermie : -5.32348425E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.21172672E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.21172672E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.21172672E-04, ]
pressure_GPa: -6.5071E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.91594127
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.415E-02; max= 49.415E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.53235 Average Vxc (hartree)= -0.20342
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.53235
--- !EnergyTerms
iteration_state : {dtset: 8, }
comment : Components of total free energy in Hartree
kinetic : 2.76968799335921E+00
hartree : 1.01442094055508E+00
xc : -1.08218920921523E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.38785172955860E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.82085079558986E+00
total_energy_eV : -7.67592538105822E+01
band_energy : -1.06469684930925E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.21172672E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.21172672E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.21172672E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.5071E+00 GPa]
- sigma(1 1)= 6.50712356E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.50712356E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.50712356E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 9 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 9, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 9, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.8405798127417 -2.841E+00 4.961E-01 4.870E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.37222504E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.37222504E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.37222504E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 4.961E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 9, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.841E+00, res2: 4.870E+02, residm: 4.961E-01, diffor: null, }
etotal : -2.84057981E+00
entropy : 0.00000000E+00
fermie : -5.40896407E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.37222504E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.37222504E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.37222504E-04, ]
pressure_GPa: -6.9793E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.91631072
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.609E-02; max= 49.609E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.54090 Average Vxc (hartree)= -0.21044
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.54090
--- !EnergyTerms
iteration_state : {dtset: 9, }
comment : Components of total free energy in Hartree
kinetic : 2.77376656094360E+00
hartree : 1.01641085132492E+00
xc : -1.10322672561123E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.39261170866862E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.84057981274167E+00
total_energy_eV : -7.72961076694805E+01
band_energy : -1.08179281312116E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.37222504E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.37222504E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.37222504E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.9793E+00 GPa]
- sigma(1 1)= 6.97932586E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.97932586E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.97932586E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 10 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 10, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 10, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.8126482158148 -2.813E+00 5.163E-01 1.159E+03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.61966439E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.61966439E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.61966439E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.163E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 10, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.813E+00, res2: 1.159E+03, residm: 5.163E-01, diffor: null, }
etotal : -2.81264822E+00
entropy : 0.00000000E+00
fermie : -5.24272243E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.61966439E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.61966439E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.61966439E-05, ]
pressure_GPa: -7.7073E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.91223460
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.628E-02; max= 51.628E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.52427 Average Vxc (hartree)= -0.23875
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.52427
--- !EnergyTerms
iteration_state : {dtset: 10, }
comment : Components of total free energy in Hartree
kinetic : 2.76905092866674E+00
hartree : 1.00680493303783E+00
xc : -1.06905651977898E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.38452876701006E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.81264821581481E+00
total_energy_eV : -7.65360502636809E+01
band_energy : -1.04854448509406E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.61966439E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.61966439E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.61966439E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.7073E-01 GPa]
- sigma(1 1)= 7.70731743E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.70731743E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.70731743E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 11, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.7561543446579 -2.756E+00 5.012E-01 3.559E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.34652275E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.34652275E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.34652275E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.012E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 11, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.756E+00, res2: 3.559E+02, residm: 5.012E-01, diffor: null, }
etotal : -2.75615434E+00
entropy : 0.00000000E+00
fermie : -4.99192722E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.34652275E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -4.34652275E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -4.34652275E-05, ]
pressure_GPa: 1.2788E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.91100449
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.116E-02; max= 50.116E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.49919 Average Vxc (hartree)= -0.20051
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.49919
--- !EnergyTerms
iteration_state : {dtset: 11, }
comment : Components of total free energy in Hartree
kinetic : 2.73876615996533E+00
hartree : 9.95325441176330E-01
xc : -1.00604546116661E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.34928169390265E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.75615434465793E+00
total_energy_eV : -7.49987738498937E+01
band_energy : -9.98385444718183E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.34652275E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.34652275E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.34652275E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.2788E+00 GPa]
- sigma(1 1)= -1.27879093E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.27879093E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.27879093E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 12 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 12, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 12, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.7019610594087 -2.702E+00 6.185E-01 1.337E+05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.20529705E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.20529705E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.20529705E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 6.185E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 12, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.702E+00, res2: 1.337E+05, residm: 6.185E-01, diffor: null, }
etotal : -2.70196106E+00
entropy : 0.00000000E+00
fermie : -4.88263932E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.20529705E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.20529705E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.20529705E-04, ]
pressure_GPa: 6.4882E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.91729757
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 61.854E-02; max= 61.854E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.48826 Average Vxc (hartree)= 0.01930
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.48826
--- !EnergyTerms
iteration_state : {dtset: 12, }
comment : Components of total free energy in Hartree
kinetic : 2.75078157847920E+00
hartree : 9.95821266278669E-01
xc : -9.55553122885904E-01
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.35809199055030E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.70196105940867E+00
total_energy_eV : -7.35240995623415E+01
band_energy : -9.76527863123797E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.20529705E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.20529705E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.20529705E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 6.4882E+00 GPa]
- sigma(1 1)= -6.48820684E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -6.48820684E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -6.48820684E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 13 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 13, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 13, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.7505048099202 -2.751E+00 4.925E-01 7.357E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.71446333E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.71446333E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.71446333E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 4.925E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 13, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.751E+00, res2: 7.357E+02, residm: 4.925E-01, diffor: null, }
etotal : -2.75050481E+00
entropy : 0.00000000E+00
fermie : -4.95253897E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.71446333E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.71446333E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.71446333E-05, ]
pressure_GPa: 7.9862E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.90970001
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.245E-02; max= 49.245E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.49525 Average Vxc (hartree)= -0.19048
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.49525
--- !EnergyTerms
iteration_state : {dtset: 13, }
comment : Components of total free energy in Hartree
kinetic : 2.72707599628522E+00
hartree : 9.90747310561979E-01
xc : -9.98260100250464E-01
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.33514922578664E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.75050480992024E+00
total_energy_eV : -7.48450421915161E+01
band_energy : -9.90507793640045E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.71446333E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.71446333E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.71446333E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 7.9862E-01 GPa]
- sigma(1 1)= -7.98622551E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -7.98622551E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -7.98622551E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 14 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 14, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 14, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.7935150482614 -2.794E+00 5.077E-01 8.831E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.37778168E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.37778168E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.37778168E-06 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.077E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 14, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.794E+00, res2: 8.831E+02, residm: 5.077E-01, diffor: null, }
etotal : -2.79351505E+00
entropy : 0.00000000E+00
fermie : -5.16496614E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.37778168E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.37778168E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.37778168E-06, ]
pressure_GPa: -9.9378E-02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.91155415
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.771E-02; max= 50.771E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.51650 Average Vxc (hartree)= -0.21126
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.51650
--- !EnergyTerms
iteration_state : {dtset: 14, }
comment : Components of total free energy in Hartree
kinetic : 2.75853398664498E+00
hartree : 1.00247022770994E+00
xc : -1.04740387726138E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.37219659462461E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.79351504826141E+00
total_energy_eV : -7.60154102969275E+01
band_energy : -1.03299322758025E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.37778168E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.37778168E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.37778168E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -9.9378E-02 GPa]
- sigma(1 1)= 9.93777514E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.93777514E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 9.93777514E-02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 15 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 15, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 15, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.7175557854535 -2.718E+00 4.882E-01 2.508E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.67187797E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.67187797E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.67187797E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 4.882E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 15, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.718E+00, res2: 2.508E+02, residm: 4.882E-01, diffor: null, }
etotal : -2.71755579E+00
entropy : 0.00000000E+00
fermie : -4.75407916E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.67187797E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -4.67187797E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -4.67187797E-05, ]
pressure_GPa: 1.3745E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.91007894
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 48.819E-02; max= 48.819E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.47541 Average Vxc (hartree)= -0.17052
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.47541
--- !EnergyTerms
iteration_state : {dtset: 15, }
comment : Components of total free energy in Hartree
kinetic : 2.70146401749248E+00
hartree : 9.83793752875025E-01
xc : -9.61583929153979E-01
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.30631083593668E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.71755578545349E+00
total_energy_eV : -7.39484536389387E+01
band_energy : -9.50815831701865E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.67187797E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.67187797E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.67187797E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.3745E+00 GPa]
- sigma(1 1)= -1.37451372E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.37451372E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.37451372E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 16 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 16, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, 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)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 16, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.7457391985106 -2.746E+00 5.035E-01 2.260E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64970769E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.64970769E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.64970769E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.035E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 16, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.746E+00, res2: 2.260E+01, residm: 5.035E-01, diffor: null, }
etotal : -2.74573920E+00
entropy : 0.00000000E+00
fermie : -4.92870930E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.64970769E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.64970769E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.64970769E-04, ]
pressure_GPa: 4.8536E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.91809473
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.354E-02; max= 50.354E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.49287 Average Vxc (hartree)= -0.17143
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.49287
--- !EnergyTerms
iteration_state : {dtset: 16, }
comment : Components of total free energy in Hartree
kinetic : 2.73983853925060E+00
hartree : 1.00342902569119E+00
xc : -9.98708646553020E-01
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.35537932616907E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.74573919851064E+00
total_energy_eV : -7.47153633101217E+01
band_energy : -9.85741860749021E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64970769E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.64970769E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.64970769E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.8536E+00 GPa]
- sigma(1 1)= -4.85360678E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -4.85360678E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.85360678E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 17 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 17, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 17, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.8036450681381 -2.804E+00 5.047E-01 4.566E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.26025169E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.26025169E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.26025169E-06 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.047E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 17, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.804E+00, res2: 4.566E+02, residm: 5.047E-01, diffor: null, }
etotal : -2.80364507E+00
entropy : 0.00000000E+00
fermie : -5.19265714E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.26025169E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 9.26025169E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.26025169E-06, ]
pressure_GPa: -2.7245E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.91270773
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.470E-02; max= 50.470E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.51927 Average Vxc (hartree)= -0.20871
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.51927
--- !EnergyTerms
iteration_state : {dtset: 17, }
comment : Components of total free energy in Hartree
kinetic : 2.76638981640859E+00
hartree : 1.00617924706106E+00
xc : -1.05961866288208E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.38167667799530E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.80364506813807E+00
total_energy_eV : -7.62910621563009E+01
band_energy : -1.03853142768424E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.26025169E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.26025169E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.26025169E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.7245E-01 GPa]
- sigma(1 1)= 2.72445965E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.72445965E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.72445965E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== 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: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 23, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.8313661244079 -2.831E+00 5.147E-01 2.795E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.10158757E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.10158757E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.10158757E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.147E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 23, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.831E+00, res2: 2.795E+02, residm: 5.147E-01, diffor: null, }
etotal : -2.83136612E+00
entropy : 0.00000000E+00
fermie : -5.22258783E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.10158757E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.10158757E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.10158757E-05, ]
pressure_GPa: 9.1252E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.92223933
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.468E-02; max= 51.468E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.52226 Average Vxc (hartree)= -0.14578
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.52226
--- !EnergyTerms
iteration_state : {dtset: 23, }
comment : Components of total free energy in Hartree
kinetic : 2.80605365074112E+00
hartree : 1.02982392999152E+00
xc : -1.09907386761698E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.43325104679323E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.83136612440789E+00
total_energy_eV : -7.70453904594636E+01
band_energy : -1.04451756516660E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.10158757E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.10158757E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.10158757E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 9.1252E-01 GPa]
- sigma(1 1)= -9.12518414E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -9.12518414E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -9.12518414E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== 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: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 24, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.8219720280522 -2.822E+00 5.127E-01 2.003E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.28713995E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.28713995E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.28713995E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.127E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 24, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.822E+00, res2: 2.003E+02, residm: 5.127E-01, diffor: null, }
etotal : -2.82197203E+00
entropy : 0.00000000E+00
fermie : -5.20112832E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.28713995E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.28713995E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.28713995E-05, ]
pressure_GPa: 9.6711E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.92261111
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.273E-02; max= 51.273E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.52011 Average Vxc (hartree)= -0.14183
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.52011
--- !EnergyTerms
iteration_state : {dtset: 24, }
comment : Components of total free energy in Hartree
kinetic : 2.80055516000109E+00
hartree : 1.02872820971682E+00
xc : -1.08907531961654E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.42726128742326E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.82197202805221E+00
total_energy_eV : -7.67897640975115E+01
band_energy : -1.04022566389609E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.28713995E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.28713995E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.28713995E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 9.6711E-01 GPa]
- sigma(1 1)= -9.67109801E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -9.67109801E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -9.67109801E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== 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: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 25, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.8221956745955 -2.822E+00 5.133E-01 2.134E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.37908418E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.37908418E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.37908418E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.133E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 25, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.822E+00, res2: 2.134E+02, residm: 5.133E-01, diffor: null, }
etotal : -2.82219567E+00
entropy : 0.00000000E+00
fermie : -5.20468577E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.37908418E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.37908418E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.37908418E-05, ]
pressure_GPa: 9.9416E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.92255300
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.327E-02; max= 51.327E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.52047 Average Vxc (hartree)= -0.14164
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.52047
--- !EnergyTerms
iteration_state : {dtset: 25, }
comment : Components of total free energy in Hartree
kinetic : 2.80115072396831E+00
hartree : 1.02877380377594E+00
xc : -1.08928010277910E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.42792130883027E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.82219567459545E+00
total_energy_eV : -7.67958498294485E+01
band_energy : -1.04093715337738E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.37908418E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.37908418E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.37908418E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 9.9416E-01 GPa]
- sigma(1 1)= -9.94160720E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -9.94160720E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -9.94160720E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== 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: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 26, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.8217467629117 -2.822E+00 5.131E-01 2.046E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.32113014E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.32113014E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.32113014E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.131E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 26, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.822E+00, res2: 2.046E+02, residm: 5.131E-01, diffor: null, }
etotal : -2.82174676E+00
entropy : 0.00000000E+00
fermie : -5.20244401E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.32113014E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.32113014E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.32113014E-05, ]
pressure_GPa: 9.7711E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.92259168
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.312E-02; max= 51.312E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.52024 Average Vxc (hartree)= -0.14187
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.52024
--- !EnergyTerms
iteration_state : {dtset: 26, }
comment : Components of total free energy in Hartree
kinetic : 2.80060498197748E+00
hartree : 1.02869236224878E+00
xc : -1.08880343404567E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.42732188236197E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.82174676291172E+00
total_energy_eV : -7.67836343213031E+01
band_energy : -1.04048880272699E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.32113014E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.32113014E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.32113014E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 9.7711E-01 GPa]
- sigma(1 1)= -9.77110058E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -9.77110058E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -9.77110058E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 28 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 28, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 28, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.8221768398280 -2.822E+00 5.069E-01 1.229E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.52059652E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.52059652E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.52059652E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.069E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 28, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.822E+00, res2: 1.229E+02, residm: 5.069E-01, diffor: null, }
etotal : -2.82217684E+00
entropy : 0.00000000E+00
fermie : -5.21312015E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.52059652E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.52059652E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.52059652E-05, ]
pressure_GPa: 4.4737E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.92253629
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.694E-02; max= 50.694E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.52131 Average Vxc (hartree)= -0.14377
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.52131
--- !EnergyTerms
iteration_state : {dtset: 28, }
comment : Components of total free energy in Hartree
kinetic : 2.78243421074924E+00
hartree : 1.02375038344113E+00
xc : -1.08670883815734E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.40673380513070E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.82217683982800E+00
total_energy_eV : -7.67953373093615E+01
band_energy : -1.04262402964710E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.52059652E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.52059652E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.52059652E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.4737E-01 GPa]
- sigma(1 1)= -4.47374867E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -4.47374867E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.47374867E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 29 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 29, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 29, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.8157054674353 -2.816E+00 5.117E-01 1.835E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.41165184E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.41165184E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.41165184E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.117E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 29, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.816E+00, res2: 1.835E+02, residm: 5.117E-01, diffor: null, }
etotal : -2.81570547E+00
entropy : 0.00000000E+00
fermie : -5.19903867E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.41165184E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.41165184E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.41165184E-05, ]
pressure_GPa: 7.0953E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.92280913
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.167E-02; max= 51.167E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.51990 Average Vxc (hartree)= -0.13799
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.51990
--- !EnergyTerms
iteration_state : {dtset: 29, }
comment : Components of total free energy in Hartree
kinetic : 2.79375658154146E+00
hartree : 1.02704238689810E+00
xc : -1.08183273660704E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.41975290853747E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.81570546743528E+00
total_energy_eV : -7.66192423110821E+01
band_energy : -1.03980773481824E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.41165184E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.41165184E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.41165184E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 7.0953E-01 GPa]
- sigma(1 1)= -7.09532349E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -7.09532349E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -7.09532349E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 30 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 30, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 30, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.8157054674353 -2.816E+00 5.117E-01 1.835E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.41165184E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.41165184E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.41165184E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.117E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 30, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.816E+00, res2: 1.835E+02, residm: 5.117E-01, diffor: null, }
etotal : -2.81570547E+00
entropy : 0.00000000E+00
fermie : -5.19903867E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.41165184E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.41165184E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.41165184E-05, ]
pressure_GPa: 7.0953E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.92280913
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.167E-02; max= 51.167E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.51990 Average Vxc (hartree)= -0.13799
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.51990
--- !EnergyTerms
iteration_state : {dtset: 30, }
comment : Components of total free energy in Hartree
kinetic : 2.79375658154146E+00
hartree : 1.02704238689810E+00
xc : -1.08183273660704E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.41975290853747E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.81570546743528E+00
total_energy_eV : -7.66192423110821E+01
band_energy : -1.03980773481824E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.41165184E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.41165184E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.41165184E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 7.0953E-01 GPa]
- sigma(1 1)= -7.09532349E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -7.09532349E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -7.09532349E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== 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: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 31, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.9073433879384 -2.907E+00 5.110E-01 3.209E+03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.99776074E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.99776074E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.99776074E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.110E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 31, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.907E+00, res2: 3.209E+03, residm: 5.110E-01, diffor: null, }
etotal : -2.90734339E+00
entropy : 0.00000000E+00
fermie : -5.56058922E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.99776074E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.99776074E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.99776074E-04, ]
pressure_GPa: -5.8776E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.92058360
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.100E-02; max= 51.100E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.55606 Average Vxc (hartree)= -0.12163
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.55606
--- !EnergyTerms
iteration_state : {dtset: 31, }
comment : Components of total free energy in Hartree
kinetic : 2.79955201751337E+00
hartree : 1.02700540397990E+00
xc : -1.17441839201023E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.42456362669112E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.90734338793842E+00
total_energy_eV : -7.91128369420253E+01
band_energy : -1.11211784409483E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.99776074E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.99776074E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.99776074E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.8776E+00 GPa]
- sigma(1 1)= 5.87761402E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.87761402E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.87761402E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== 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: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 32, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.8135566618672 -2.814E+00 5.141E-01 5.013E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.24077739E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.24077739E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.24077739E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.141E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 32, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.814E+00, res2: 5.013E+02, residm: 5.141E-01, diffor: null, }
etotal : -2.81355666E+00
entropy : 0.00000000E+00
fermie : -5.19215802E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.24077739E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -4.24077739E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -4.24077739E-05, ]
pressure_GPa: 1.2477E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.92282761
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.408E-02; max= 51.408E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.51922 Average Vxc (hartree)= -0.13599
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.51922
--- !EnergyTerms
iteration_state : {dtset: 32, }
comment : Components of total free energy in Hartree
kinetic : 2.79693915835982E+00
hartree : 1.02736661836938E+00
xc : -1.07959497587128E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.42334867199479E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.81355666186721E+00
total_energy_eV : -7.65607703379289E+01
band_energy : -1.03843160453873E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.24077739E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.24077739E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.24077739E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.2477E+00 GPa]
- sigma(1 1)= -1.24767958E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.24767958E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.24767958E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== 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: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 33, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.8944961202111 -2.894E+00 4.954E-01 2.726E+03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.65665751E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.65665751E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.65665751E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 4.954E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 33, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.894E+00, res2: 2.726E+03, residm: 4.954E-01, diffor: null, }
etotal : -2.89449612E+00
entropy : 0.00000000E+00
fermie : -5.47706104E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.65665751E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.65665751E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.65665751E-04, ]
pressure_GPa: -4.8741E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.91985141
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.540E-02; max= 49.540E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.54771 Average Vxc (hartree)= -0.16063
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.54771
--- !EnergyTerms
iteration_state : {dtset: 33, }
comment : Components of total free energy in Hartree
kinetic : 2.78750700847836E+00
hartree : 1.02471494212539E+00
xc : -1.16081829300556E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.41098098707892E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.89449612021107E+00
total_energy_eV : -7.87632450083441E+01
band_energy : -1.09541220736299E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.65665751E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.65665751E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.65665751E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.8741E+00 GPa]
- sigma(1 1)= 4.87405386E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.87405386E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.87405386E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== 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: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 35, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.8324221088748 -2.832E+00 5.037E-01 9.524E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.88227016E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.88227016E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.88227016E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.037E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 35, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.832E+00, res2: 9.524E+02, residm: 5.037E-01, diffor: null, }
etotal : -2.83242211E+00
entropy : 0.00000000E+00
fermie : -5.27888043E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.88227016E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.88227016E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.88227016E-05, ]
pressure_GPa: -1.4364E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.92190568
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.368E-02; max= 50.368E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.52789 Average Vxc (hartree)= -0.20119
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.52789
--- !EnergyTerms
iteration_state : {dtset: 35, }
comment : Components of total free energy in Hartree
kinetic : 2.76056912375651E+00
hartree : 1.01904029659133E+00
xc : -1.09571680636223E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.38139593213011E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.83242210887483E+00
total_energy_eV : -7.70741252581437E+01
band_energy : -1.05577608575361E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.88227016E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.88227016E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.88227016E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.4364E+00 GPa]
- sigma(1 1)= 1.43641323E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.43641323E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.43641323E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== 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: 2118, }
cutoff_energies: {ecut: 50.0, 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)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 36, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.7457391985106 -2.746E+00 5.035E-01 2.260E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64970769E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.64970769E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.64970769E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.035E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 36, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.746E+00, res2: 2.260E+01, residm: 5.035E-01, diffor: null, }
etotal : -2.74573920E+00
entropy : 0.00000000E+00
fermie : -4.92870930E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.64970769E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.64970769E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.64970769E-04, ]
pressure_GPa: 4.8536E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.91809473
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.354E-02; max= 50.354E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.49287 Average Vxc (hartree)= -0.17143
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.49287
--- !EnergyTerms
iteration_state : {dtset: 36, }
comment : Components of total free energy in Hartree
kinetic : 2.73983853925060E+00
hartree : 1.00342902569119E+00
xc : -9.98708646553020E-01
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.35537932616907E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.74573919851064E+00
total_energy_eV : -7.47153633101217E+01
band_energy : -9.85741860749021E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64970769E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.64970769E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.64970769E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.8536E+00 GPa]
- sigma(1 1)= -4.85360678E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -4.85360678E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.85360678E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 37 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 37, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 37, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.8571150190984 -2.857E+00 5.016E-01 1.476E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.01025250E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.01025250E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.01025250E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.016E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 37, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.857E+00, res2: 1.476E+02, residm: 5.016E-01, diffor: null, }
etotal : -2.85711502E+00
entropy : 0.00000000E+00
fermie : -5.45451163E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.01025250E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.01025250E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.01025250E-05, ]
pressure_GPa: 5.9144E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.92069546
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.164E-02; max= 50.164E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.54545 Average Vxc (hartree)= -0.19626
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.54545
--- !EnergyTerms
iteration_state : {dtset: 37, }
comment : Components of total free energy in Hartree
kinetic : 2.76163356237541E+00
hartree : 1.01589396671112E+00
xc : -1.11771183020171E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.38201192725291E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.85711501909843E+00
total_energy_eV : -7.77460535168585E+01
band_energy : -1.09090232597750E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.01025250E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.01025250E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.01025250E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 5.9144E-01 GPa]
- sigma(1 1)= -5.91436605E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -5.91436605E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -5.91436605E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 38 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 38, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 38, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.8340361963025 -2.834E+00 4.845E-01 4.380E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.20748806E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.20748806E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.20748806E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 4.845E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 38, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.834E+00, res2: 4.380E+02, residm: 4.845E-01, diffor: null, }
etotal : -2.83403620E+00
entropy : 0.00000000E+00
fermie : -5.30427452E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.20748806E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.20748806E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.20748806E-05, ]
pressure_GPa: -2.1205E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.92122989
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 48.452E-02; max= 48.452E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.53043 Average Vxc (hartree)= -0.16365
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.53043
--- !EnergyTerms
iteration_state : {dtset: 38, }
comment : Components of total free energy in Hartree
kinetic : 2.76246776442449E+00
hartree : 1.01905971774829E+00
xc : -1.09748317338997E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.38316171435494E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.83403619630245E+00
total_energy_eV : -7.71180468107204E+01
band_energy : -1.06085490319096E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.20748806E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.20748806E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.20748806E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.1205E+00 GPa]
- sigma(1 1)= 2.12051584E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.12051584E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.12051584E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== 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: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 44, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.7966344729146 -2.797E+00 4.940E-01 7.429E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.13784794E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.13784794E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.13784794E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 4.940E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 44, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.797E+00, res2: 7.429E+02, residm: 4.940E-01, diffor: null, }
etotal : -2.79663447E+00
entropy : 0.00000000E+00
fermie : -5.08330909E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.13784794E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.13784794E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.13784794E-05, ]
pressure_GPa: -1.2174E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.91281938
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.398E-02; max= 49.398E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.50833 Average Vxc (hartree)= -0.19341
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.50833
--- !EnergyTerms
iteration_state : {dtset: 44, }
comment : Components of total free energy in Hartree
kinetic : 2.73004964828202E+00
hartree : 9.96969986558028E-01
xc : -1.04767433968805E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.34106097733624E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.79663447291456E+00
total_energy_eV : -7.61002941585869E+01
band_energy : -1.01666181766760E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.13784794E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.13784794E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.13784794E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.2174E+00 GPa]
- sigma(1 1)= 1.21739669E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.21739669E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.21739669E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== 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: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 45, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.8219827005080 -2.822E+00 4.938E-01 1.423E+03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.52276202E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.52276202E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.52276202E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 4.938E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 45, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.822E+00, res2: 1.423E+03, residm: 4.938E-01, diffor: null, }
etotal : -2.82198270E+00
entropy : 0.00000000E+00
fermie : -5.18371129E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.52276202E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.52276202E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.52276202E-04, ]
pressure_GPa: -4.4801E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.91346860
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.376E-02; max= 49.376E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.51837 Average Vxc (hartree)= -0.19066
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.51837
--- !EnergyTerms
iteration_state : {dtset: 45, }
comment : Components of total free energy in Hartree
kinetic : 2.74797760074414E+00
hartree : 1.00466510420774E+00
xc : -1.07787202289847E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.36183459183106E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.82198270050798E+00
total_energy_eV : -7.67900545098019E+01
band_energy : -1.03674225738572E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.52276202E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.52276202E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.52276202E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.4801E+00 GPa]
- sigma(1 1)= 4.48011980E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.48011980E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.48011980E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== 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: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 46, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -3.1008772381473 -3.101E+00 5.206E-01 7.285E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.46717963E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.46717963E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.46717963E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.206E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 46, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -3.101E+00, res2: 7.285E+01, residm: 5.206E-01, diffor: null, }
etotal : -3.10087724E+00
entropy : 0.00000000E+00
fermie : -6.70719527E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.46717963E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.46717963E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.46717963E-04, ]
pressure_GPa: 4.3166E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.92107067
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 52.056E-02; max= 52.056E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.67072 Average Vxc (hartree)= -0.33259
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.67072
--- !EnergyTerms
iteration_state : {dtset: 46, }
comment : Components of total free energy in Hartree
kinetic : 2.75699029803772E+00
hartree : 1.01233058847066E+00
xc : -1.35826807309500E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.37701126083038E+00
non_local_psp : 0.00000000000000E+00
total_energy : -3.10087723814733E+00
total_energy_eV : -8.43791608299637E+01
band_energy : -1.34143905467920E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.46717963E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.46717963E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.46717963E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.3166E+00 GPa]
- sigma(1 1)= -4.31659078E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -4.31659078E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.31659078E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
amu 4.00260200E+00
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 5.00000000E+01 Hartree
etotal1 -2.7830473667E+00
etotal2 -2.7287862692E+00
etotal3 -2.7466409368E+00
etotal4 -2.7466409368E+00
etotal5 -2.7466409368E+00
etotal6 -2.7466409368E+00
etotal7 -2.7457391985E+00
etotal8 -2.8208507956E+00
etotal9 -2.8405798127E+00
etotal10 -2.8126482158E+00
etotal11 -2.7561543447E+00
etotal12 -2.7019610594E+00
etotal13 -2.7505048099E+00
etotal14 -2.7935150483E+00
etotal15 -2.7175557855E+00
etotal16 -2.7457391985E+00
etotal17 -2.8036450681E+00
etotal23 -2.8313661244E+00
etotal24 -2.8219720281E+00
etotal25 -2.8221956746E+00
etotal26 -2.8217467629E+00
etotal28 -2.8221768398E+00
etotal29 -2.8157054674E+00
etotal30 -2.8157054674E+00
etotal31 -2.9073433879E+00
etotal32 -2.8135566619E+00
etotal33 -2.8944961202E+00
etotal35 -2.8324221089E+00
etotal36 -2.7457391985E+00
etotal37 -2.8571150191E+00
etotal38 -2.8340361963E+00
etotal44 -2.7966344729E+00
etotal45 -2.8219827005E+00
etotal46 -3.1008772381E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart5 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart6 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart7 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart8 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart9 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart10 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
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
fcart17 -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
fcart28 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart29 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart30 -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
fcart35 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart36 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart37 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart38 -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
- fftalg 512
ixc1 -1025
ixc2 -1027
ixc3 -1028
ixc4 -1029
ixc5 -1030
ixc6 -1031
ixc7 1
ixc8 -91131
ixc9 -92131
ixc10 -98131
ixc11 -150131
ixc12 -151131
ixc13 -158131
ixc14 -191131
ixc15 -192131
ixc16 1
ixc17 -524131
ixc23 -106084
ixc24 -106085
ixc25 -106086
ixc26 -106087
ixc28 -106089
ixc29 -106099
ixc30 -106100
ixc31 -106152
ixc32 -106153
ixc33 -106159
ixc35 -93
ixc36 1
ixc37 -95
ixc38 -96
ixc44 -194
ixc45 -195
ixc46 -196
jdtset 1 2 3 4 5 6 7 8 9 10
11 12 13 14 15 16 17 23 24 25
26 28 29 30 31 32 33 35 36 37
38 44 45 46
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
kptopt 0
P mkmem 1
natom 1
nband 1
ndtset 34
ngfft 32 32 32
nkpt 1
nline 1
nstep 1
nsym 48
ntypat 1
occ 2.000000
prtden 0
prteig 0
prtwf 0
spgroup 221
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strten9 2.3722250429E-04 2.3722250429E-04 2.3722250429E-04
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strten10 2.6196643879E-05 2.6196643879E-05 2.6196643879E-05
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strten12 -2.2052970533E-04 -2.2052970533E-04 -2.2052970533E-04
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strten14 3.3777816844E-06 3.3777816844E-06 3.3777816844E-06
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strten15 -4.6718779694E-05 -4.6718779694E-05 -4.6718779694E-05
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strten17 9.2602516910E-06 9.2602516910E-06 9.2602516910E-06
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strten28 -1.5205965233E-05 -1.5205965233E-05 -1.5205965233E-05
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strten29 -2.4116518409E-05 -2.4116518409E-05 -2.4116518409E-05
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strten30 -2.4116518409E-05 -2.4116518409E-05 -2.4116518409E-05
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strten31 1.9977607361E-04 1.9977607361E-04 1.9977607361E-04
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strten32 -4.2407773937E-05 -4.2407773937E-05 -4.2407773937E-05
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strten33 1.6566575143E-04 1.6566575143E-04 1.6566575143E-04
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strten35 4.8822701554E-05 4.8822701554E-05 4.8822701554E-05
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strten36 -1.6497076909E-04 -1.6497076909E-04 -1.6497076909E-04
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strten37 -2.0102524984E-05 -2.0102524984E-05 -2.0102524984E-05
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strten38 7.2074880638E-05 7.2074880638E-05 7.2074880638E-05
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strten44 4.1378479398E-05 4.1378479398E-05 4.1378479398E-05
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strten45 1.5227620239E-04 1.5227620239E-04 1.5227620239E-04
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strten46 -1.4671796304E-04 -1.4671796304E-04 -1.4671796304E-04
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
tolwfr 1.00000000E-14
typat 1
znucl 2.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [2] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] 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
-
- [4] 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:
-
- [5] 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= 5.0 wall= 5.1
================================================================================
Calculation completed.
.Delivered 99 WARNINGs and 141 COMMENTs to log file.
+Overall time at end (sec) : cpu= 5.0 wall= 5.1
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