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abinit/tests/tutorial/Refs/tbase2_3.abo

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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h05 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tbase2_3/tbase2_3.abi
- output file -> tbase2_3.abo
- root for input files -> tbase2_3i
- root for output files -> tbase2_3o
DATASET 11 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 376 nfft = 13824 nkpt = 1
================================================================================
P This job should need less than 4.690 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.008 Mbytes ; DEN or POT disk file : 0.107 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 = 3
lnmax = 3 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 2 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 376 nfft = 13824 nkpt = 1
================================================================================
P This job should need less than 6.791 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.213 Mbytes.
================================================================================
DATASET 21 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 752 nfft = 27000 nkpt = 1
================================================================================
P This job should need less than 8.700 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
DATASET 22 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 2 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 752 nfft = 27000 nkpt = 1
================================================================================
P This job should need less than 12.812 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
================================================================================
DATASET 31 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 31.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 36 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 1277 nfft = 46656 nkpt = 1
================================================================================
P This job should need less than 14.670 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.021 Mbytes ; DEN or POT disk file : 0.358 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 = 3
lnmax = 3 mgfft = 36 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 2 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 1277 nfft = 46656 nkpt = 1
================================================================================
P This job should need less than 21.780 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.041 Mbytes ; DEN or POT disk file : 0.714 Mbytes.
================================================================================
DATASET 41 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 41.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 40 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2070 nfft = 64000 nkpt = 1
================================================================================
P This job should need less than 19.996 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.490 Mbytes.
================================================================================
DATASET 42 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 42.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 40 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 2 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2070 nfft = 64000 nkpt = 1
================================================================================
P This job should need less than 29.752 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.065 Mbytes ; DEN or POT disk file : 0.979 Mbytes.
================================================================================
DATASET 51 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 51.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 48 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 3094 nfft = 110592 nkpt = 1
================================================================================
P This job should need less than 34.091 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.049 Mbytes ; DEN or POT disk file : 0.846 Mbytes.
================================================================================
DATASET 52 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 52.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 48 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 2 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 3094 nfft = 110592 nkpt = 1
================================================================================
P This job should need less than 50.956 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.096 Mbytes ; DEN or POT disk file : 1.690 Mbytes.
================================================================================
DATASET 61 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 61.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 54 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 4415 nfft = 157464 nkpt = 1
================================================================================
P This job should need less than 48.318 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.069 Mbytes ; DEN or POT disk file : 1.203 Mbytes.
================================================================================
DATASET 62 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 62.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 54 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 2 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 4415 nfft = 157464 nkpt = 1
================================================================================
P This job should need less than 72.335 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.137 Mbytes ; DEN or POT disk file : 2.405 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 --------
acell11 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell12 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell21 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
acell22 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
acell31 1.2000000000E+01 1.2000000000E+01 1.2000000000E+01 Bohr
acell32 1.2000000000E+01 1.2000000000E+01 1.2000000000E+01 Bohr
acell41 1.4000000000E+01 1.4000000000E+01 1.4000000000E+01 Bohr
acell42 1.4000000000E+01 1.4000000000E+01 1.4000000000E+01 Bohr
acell51 1.6000000000E+01 1.6000000000E+01 1.6000000000E+01 Bohr
acell52 1.6000000000E+01 1.6000000000E+01 1.6000000000E+01 Bohr
acell61 1.8000000000E+01 1.8000000000E+01 1.8000000000E+01 Bohr
acell62 1.8000000000E+01 1.8000000000E+01 1.8000000000E+01 Bohr
amu 1.00794000E+00
bs_loband11 0
bs_loband12 0 0
bs_loband21 0
bs_loband22 0 0
bs_loband31 0
bs_loband32 0 0
bs_loband41 0
bs_loband42 0 0
bs_loband51 0
bs_loband52 0 0
bs_loband61 0
bs_loband62 0 0
diemac 2.00000000E+00
ecut 1.00000000E+01 Hartree
- fftalg 512
ionmov11 2
ionmov12 0
ionmov21 2
ionmov22 0
ionmov31 2
ionmov32 0
ionmov41 2
ionmov42 0
ionmov51 2
ionmov52 0
ionmov61 2
ionmov62 0
istwfk 2
ixc -1012
jdtset 11 12 21 22 31 32 41 42 51 52
61 62
kptopt 0
P mkmem 1
natom11 2
natom12 1
natom21 2
natom22 1
natom31 2
natom32 1
natom41 2
natom42 1
natom51 2
natom52 1
natom61 2
natom62 1
nband11 1
nband12 1 1
nband21 1
nband22 1 1
nband31 1
nband32 1 1
nband41 1
nband42 1 1
nband51 1
nband52 1 1
nband61 1
nband62 1 1
ndtset 12
ngfft11 24 24 24
ngfft12 24 24 24
ngfft21 30 30 30
ngfft22 30 30 30
ngfft31 36 36 36
ngfft32 36 36 36
ngfft41 40 40 40
ngfft42 40 40 40
ngfft51 48 48 48
ngfft52 48 48 48
ngfft61 54 54 54
ngfft62 54 54 54
nkpt 1
nspden11 1
nspden12 2
nspden21 1
nspden22 2
nspden31 1
nspden32 2
nspden41 1
nspden42 2
nspden51 1
nspden52 2
nspden61 1
nspden62 2
nsppol11 1
nsppol12 2
nsppol21 1
nsppol22 2
nsppol31 1
nsppol32 2
nsppol41 1
nsppol42 2
nsppol51 1
nsppol52 2
nsppol61 1
nsppol62 2
nstep 10
nsym11 16
nsym12 48
nsym21 16
nsym22 48
nsym31 16
nsym32 48
nsym41 16
nsym42 48
nsym51 16
nsym52 48
nsym61 16
nsym62 48
ntime11 10
ntime12 1
ntime21 10
ntime22 1
ntime31 10
ntime32 1
ntime41 10
ntime42 1
ntime51 10
ntime52 1
ntime61 10
ntime62 1
ntypat 1
occ11 2.000000
occ12 1.000000
0.000000
occ21 2.000000
occ22 1.000000
0.000000
occ31 2.000000
occ32 1.000000
0.000000
occ41 2.000000
occ42 1.000000
0.000000
occ51 2.000000
occ52 1.000000
0.000000
occ61 2.000000
occ62 1.000000
0.000000
occopt11 1
occopt12 2
occopt21 1
occopt22 2
occopt31 1
occopt32 2
occopt41 1
occopt42 2
occopt51 1
occopt52 2
occopt61 1
occopt62 2
optforces11 1
optforces12 2
optforces21 1
optforces22 2
optforces31 1
optforces32 2
optforces41 1
optforces42 2
optforces51 1
optforces52 2
optforces61 1
optforces62 2
spgroup11 123
spgroup12 221
spgroup21 123
spgroup22 221
spgroup31 123
spgroup32 221
spgroup41 123
spgroup42 221
spgroup51 123
spgroup52 221
spgroup61 123
spgroup62 221
spinat12 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spinat22 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spinat32 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spinat42 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spinat52 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spinat62 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
symafm11 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm12 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm21 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm22 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm31 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm32 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm41 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm42 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm51 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm52 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm61 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm62 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symrel11 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
symrel12 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
symrel21 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
symrel22 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
symrel31 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
symrel32 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
symrel41 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
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symrel42 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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toldfe21 0.00000000E+00 Hartree
toldfe22 1.00000000E-06 Hartree
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toldfe32 1.00000000E-06 Hartree
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toldfe42 1.00000000E-06 Hartree
toldfe51 0.00000000E+00 Hartree
toldfe52 1.00000000E-06 Hartree
toldfe61 0.00000000E+00 Hartree
toldfe62 1.00000000E-06 Hartree
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toldff12 0.00000000E+00
toldff21 5.00000000E-05
toldff22 0.00000000E+00
toldff31 5.00000000E-05
toldff32 0.00000000E+00
toldff41 5.00000000E-05
toldff42 0.00000000E+00
toldff51 5.00000000E-05
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toldff61 5.00000000E-05
toldff62 0.00000000E+00
tolmxf11 5.00000000E-04
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tolmxf52 5.00000000E-05
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typat11 1 1
typat12 1
typat21 1 1
typat22 1
typat31 1 1
typat32 1
typat41 1 1
typat42 1
typat51 1 1
typat52 1
typat61 1 1
typat62 1
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xred12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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7.0000000000E-02 0.0000000000E+00 0.0000000000E+00
xred22 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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xred32 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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xred42 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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xred52 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xred61 -3.8888888889E-02 0.0000000000E+00 0.0000000000E+00
3.8888888889E-02 0.0000000000E+00 0.0000000000E+00
xred62 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
znucl 1.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 11.
chkinp: Checking input parameters for consistency, jdtset= 12.
chkinp: Checking input parameters for consistency, jdtset= 21.
chkinp: Checking input parameters for consistency, jdtset= 22.
chkinp: Checking input parameters for consistency, jdtset= 31.
chkinp: Checking input parameters for consistency, jdtset= 32.
chkinp: Checking input parameters for consistency, jdtset= 41.
chkinp: Checking input parameters for consistency, jdtset= 42.
chkinp: Checking input parameters for consistency, jdtset= 51.
chkinp: Checking input parameters for consistency, jdtset= 52.
chkinp: Checking input parameters for consistency, jdtset= 61.
chkinp: Checking input parameters for consistency, jdtset= 62.
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 376, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 8.0000000 0.0000000 0.0000000 G(1)= 0.1250000 0.0000000 0.0000000
R(2)= 0.0000000 8.0000000 0.0000000 G(2)= 0.0000000 0.1250000 0.0000000
R(3)= 0.0000000 0.0000000 8.0000000 G(3)= 0.0000000 0.0000000 0.1250000
Unit cell volume ucvol= 5.1200000E+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= 24 24 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/H.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/H.psp8
- H ONCVPSP-3.3.0 r_core= 1.00957 0.90680
- 1.00000 1.00000 171101 znucl, zion, pspdat
8 -1012 1 4 300 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
2.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 1
extension_switch 1
pspatm : epsatm= 0.35491505
--- l ekb(1:nproj) -->
0 -1.665338 -0.519510
1 -0.275071
pspatm: atomic psp has been read and splines computed
1.41966018E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 751.000 751.000
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 11, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1208287419091 -1.121E+00 2.727E-06 9.647E+00 6.992E-03 6.992E-03
ETOT 2 -1.1280126502419 -7.184E-03 1.001E-09 1.565E-01 3.548E-02 4.247E-02
ETOT 3 -1.1282369482663 -2.243E-04 2.070E-06 3.126E-02 5.950E-03 3.652E-02
ETOT 4 -1.1282478775397 -1.093E-05 5.296E-09 1.123E-04 1.274E-03 3.779E-02
ETOT 5 -1.1282479485295 -7.099E-08 3.152E-11 1.515E-06 1.061E-04 3.769E-02
ETOT 6 -1.1282479485819 -5.247E-11 2.114E-13 1.011E-08 3.093E-06 3.768E-02
ETOT 7 -1.1282479485851 -3.173E-12 1.201E-14 8.138E-11 8.285E-07 3.768E-02
At SCF step 7, forces are converged :
for the second time, max diff in force= 8.285E-07 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.30924867E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.09754863E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.09754863E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 11, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.1200000E+02
convergence: {deltae: -3.173E-12, res2: 8.138E-11, residm: 1.201E-14, diffor: 8.285E-07, }
etotal : -1.12824795E+00
entropy : 0.00000000E+00
fermie : -3.78440719E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.30924867E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.09754863E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.09754863E-04, ]
pressure_GPa: -2.3792E+00
xred :
- [ -8.7500E-02, 0.0000E+00, 0.0000E+00, H]
- [ 8.7500E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -3.76846267E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 3.76846267E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 3.76846267E-02, max: 3.76846267E-02, mean: 3.76846267E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.41497655
2 2.00000 1.41497655
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-8.75000000000000E-02 0.00000000000000E+00 0.00000000000000E+00
8.75000000000000E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.76846E-02 2.17572E-02 (free atoms)
-3.76846266955721E-02 -0.00000000000000E+00 -0.00000000000000E+00
3.76846266955721E-02 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.01477013564577E-01 0.00000000000000E+00 0.00000000000000E+00
-3.01477013564577E-01 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.12824794858511E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 11, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1301269044034 -1.130E+00 2.208E-10 4.572E-02 2.316E-02 1.453E-02
ETOT 2 -1.1301496531151 -2.275E-05 2.681E-13 1.049E-03 1.014E-03 1.351E-02
ETOT 3 -1.1301506128951 -9.598E-07 5.515E-10 1.534E-04 4.225E-04 1.394E-02
ETOT 4 -1.1301506674686 -5.457E-08 1.897E-11 4.542E-06 7.564E-05 1.386E-02
ETOT 5 -1.1301506677068 -2.383E-10 1.039E-13 1.647E-08 9.977E-07 1.386E-02
ETOT 6 -1.1301506677071 -3.071E-13 1.076E-15 2.100E-10 3.085E-08 1.386E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 3.085E-08 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.78358555E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.10149625E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.10149625E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 11, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.1200000E+02
convergence: {deltae: -3.071E-13, res2: 2.100E-10, residm: 1.076E-15, diffor: 3.085E-08, }
etotal : -1.13015067E+00
entropy : 0.00000000E+00
fermie : -3.72513465E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.78358555E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.10149625E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.10149625E-04, ]
pressure_GPa: -3.1200E+00
xred :
- [ -9.2211E-02, 0.0000E+00, 0.0000E+00, H]
- [ 9.2211E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.38604060E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 1.38604060E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 1.38604060E-02, max: 1.38604060E-02, mean: 1.38604060E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.37873537
2 2.00000 1.37873537
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.37684626695572E-01 0.00000000000000E+00 0.00000000000000E+00
7.37684626695572E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-9.22105783369465E-02 0.00000000000000E+00 0.00000000000000E+00
9.22105783369465E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.38604E-02 8.00231E-03 (free atoms)
-1.38604059672894E-02 -0.00000000000000E+00 -0.00000000000000E+00
1.38604059672894E-02 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.10883247738315E-01 0.00000000000000E+00 0.00000000000000E+00
-1.10883247738315E-01 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.13015066770713E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.90272E-03
Relative =-1.68502E-03
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 11, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1304980739669 -1.130E+00 7.739E-11 1.495E-02 1.087E-02 2.989E-03
ETOT 2 -1.1305054476067 -7.374E-06 7.982E-14 3.363E-04 5.643E-04 2.425E-03
ETOT 3 -1.1305057511668 -3.036E-07 1.747E-10 4.812E-05 2.322E-04 2.657E-03
ETOT 4 -1.1305057679484 -1.678E-08 5.956E-12 1.485E-06 4.067E-05 2.616E-03
ETOT 5 -1.1305057680284 -8.000E-11 4.051E-14 5.133E-09 5.941E-07 2.617E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 5.941E-07 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.36227500E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.10732658E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.10732658E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 11, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.1200000E+02
convergence: {deltae: -8.000E-11, res2: 5.133E-09, residm: 4.051E-14, diffor: 5.941E-07, }
etotal : -1.13050577E+00
entropy : 0.00000000E+00
fermie : -3.69264648E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.36227500E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.10732658E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.10732658E-04, ]
pressure_GPa: -3.5079E+00
xred :
- [ -9.4951E-02, 0.0000E+00, 0.0000E+00, H]
- [ 9.4951E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.61690051E-03, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.61690051E-03, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.61690051E-03, max: 2.61690051E-03, mean: 2.61690051E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.35962974
2 2.00000 1.35962974
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.59608711041647E-01 0.00000000000000E+00 0.00000000000000E+00
7.59608711041647E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-9.49510888802059E-02 0.00000000000000E+00 0.00000000000000E+00
9.49510888802059E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.61690E-03 1.51087E-03 (free atoms)
-2.61690050733353E-03 -0.00000000000000E+00 -0.00000000000000E+00
2.61690050733353E-03 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.09352040586682E-02 0.00000000000000E+00 0.00000000000000E+00
-2.09352040586682E-02 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.13050576802841E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.55100E-04
Relative =-3.14157E-04
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 11, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1305198260676 -1.131E+00 3.978E-12 7.922E-04 2.297E-03 3.202E-04
ETOT 2 -1.1305202166009 -3.905E-07 4.070E-15 1.774E-05 1.328E-04 1.874E-04
ETOT 3 -1.1305202326771 -1.608E-08 9.206E-12 2.498E-06 5.315E-05 2.406E-04
ETOT 4 -1.1305202335452 -8.681E-10 3.077E-13 7.995E-08 9.173E-06 2.314E-04
ETOT 5 -1.1305202335496 -4.366E-12 2.228E-15 2.586E-10 1.376E-07 2.315E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.376E-07 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.44681286E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.10898314E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.10898314E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 11, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.1200000E+02
convergence: {deltae: -4.366E-12, res2: 2.586E-10, residm: 2.228E-15, diffor: 1.376E-07, }
etotal : -1.13052023E+00
entropy : 0.00000000E+00
fermie : -3.68527998E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.44681286E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.10898314E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.10898314E-04, ]
pressure_GPa: -3.5941E+00
xred :
- [ -9.5589E-02, 0.0000E+00, 0.0000E+00, H]
- [ 9.5589E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.31535784E-04, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.31535784E-04, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.31535784E-04, max: 2.31535784E-04, mean: 2.31535784E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.34833069
2 2.00000 1.34833069
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.64711492167374E-01 0.00000000000000E+00 0.00000000000000E+00
7.64711492167374E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-9.55889365209217E-02 0.00000000000000E+00 0.00000000000000E+00
9.55889365209217E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.31536E-04 1.33677E-04 (free atoms)
-2.31535783520312E-04 -0.00000000000000E+00 -0.00000000000000E+00
2.31535783520312E-04 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.85228626816249E-03 0.00000000000000E+00 0.00000000000000E+00
-1.85228626816249E-03 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.13052023354956E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.44655E-05
Relative =-1.27955E-05
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 2.3154E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 22.284E-16; max= 22.284E-16
reduced coordinates (array xred) for 2 atoms
-0.095588936521 0.000000000000 0.000000000000
0.095588936521 0.000000000000 0.000000000000
rms dE/dt= 1.0694E-03; max dE/dt= 1.8523E-03; dE/dt below (all hartree)
1 0.001852286268 0.000000000000 0.000000000000
2 -0.001852286268 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.40466789280182 0.00000000000000 0.00000000000000
2 0.40466789280182 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00023153578352 -0.00000000000000 -0.00000000000000
2 0.00023153578352 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.3367725E-04 2.3153578E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.01190604769144 -0.00000000000000 -0.00000000000000
2 0.01190604769144 -0.00000000000000 -0.00000000000000
frms,max,avg= 6.8739598E-03 1.1906048E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 8.000000000000 8.000000000000 8.000000000000 bohr
= 4.233417668720 4.233417668720 4.233417668720 angstroms
prteigrs : about to open file tbase2_3o_DS11_EIG
Fermi (or HOMO) energy (hartree) = -0.36853 Average Vxc (hartree)= -0.12358
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.36853
--- !EnergyTerms
iteration_state : {dtset: 11, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 9.07875773340844E-01
hartree : 5.35588937385209E-01
xc : -6.04641547557620E-01
Ewald energy : -4.53912701311106E-02
psp_core : 2.77277379550997E-03
local_psp : -1.78235506094968E+00
non_local_psp : -1.44369839432717E-01
total_energy : -1.13052023354956E+00
total_energy_eV : -3.07630200366140E+01
band_energy : -7.37055995942828E-01
...
rms coord change= 4.6701E-03 atom, delta coord (reduced):
1 -0.008088936521 0.000000000000 0.000000000000
2 0.008088936521 0.000000000000 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.44681286E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.10898314E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.10898314E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.5941E+00 GPa]
- sigma(1 1)= 4.25666968E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.26274050E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.26274050E+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: 2, nspinor: 1, nspden: 2, mpw: 376, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 8.0000000 0.0000000 0.0000000 G(1)= 0.1250000 0.0000000 0.0000000
R(2)= 0.0000000 8.0000000 0.0000000 G(2)= 0.0000000 0.1250000 0.0000000
R(3)= 0.0000000 0.0000000 8.0000000 G(3)= 0.0000000 0.0000000 0.1250000
Unit cell volume ucvol= 5.1200000E+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= 24 24 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
3.54915046E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 751.000 751.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 12, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.48426479485464 -4.843E-01 1.108E-05 9.420E-01
ETOT 2 -0.48429346747585 -2.867E-05 7.763E-11 4.693E-02
ETOT 3 -0.48429554653916 -2.079E-06 5.060E-09 3.016E-03
ETOT 4 -0.48429570850226 -1.620E-07 4.322E-10 1.744E-05
ETOT 5 -0.48429570902763 -5.254E-10 3.820E-11 1.297E-07
At SCF step 5, etot is converged :
for the second time, diff in etot= 5.254E-10 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.24577345E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.24577345E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.24577345E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 12, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.1200000E+02
convergence: {deltae: -5.254E-10, res2: 1.297E-07, residm: 3.820E-11, diffor: null, }
etotal : -4.84295709E-01
entropy : 0.00000000E+00
fermie : -2.80438265E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.24577345E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.24577345E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.24577345E-05, ]
pressure_GPa: -2.1318E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
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 and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.662031 0.000000 0.662031 0.662031
---------------------------------------------------------------------
Sum: 0.662031 0.000000 0.662031 0.662031
Total magnetization (from the atomic spheres): 0.662031
Total magnetization (exact up - dn): 1.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.480E-12; max= 38.198E-12
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= 8.000000000000 8.000000000000 8.000000000000 bohr
= 4.233417668720 4.233417668720 4.233417668720 angstroms
prteigrs : about to open file tbase2_3o_DS12_EIG
Fermi (or HOMO) energy (hartree) = -0.28044 Average Vxc (hartree)= -0.10477
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.28044
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.13545
--- !EnergyTerms
iteration_state : {dtset: 12, }
comment : Components of total free energy in Hartree
kinetic : 3.66159480952792E-01
hartree : 1.07330269634619E-01
xc : -2.51598298570605E-01
Ewald energy : -1.77331092467539E-01
psp_core : 6.93193448877493E-04
local_psp : -4.82025751657635E-01
non_local_psp : -4.75235103681357E-02
total_energy : -4.84295709027625E-01
total_energy_eV : -1.31783564401016E+01
band_energy : -2.80438265053238E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.24577345E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.24577345E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.24577345E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.1318E+00 GPa]
- sigma(1 1)= 2.13177979E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.13177979E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.13177979E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 21 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 21, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
1.41966018E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 21, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1094662760139 -1.109E+00 2.634E-06 1.742E+01 1.649E-03 1.649E-03
ETOT 2 -1.1170451552865 -7.579E-03 1.569E-09 2.639E-01 3.140E-02 2.975E-02
ETOT 3 -1.1171734568401 -1.283E-04 9.871E-07 6.721E-02 3.910E-03 2.584E-02
ETOT 4 -1.1171842840515 -1.083E-05 5.933E-08 6.908E-04 1.127E-03 2.697E-02
ETOT 5 -1.1171843456996 -6.165E-08 2.922E-11 9.525E-06 5.475E-05 2.691E-02
ETOT 6 -1.1171843463486 -6.490E-10 1.734E-12 3.695E-07 1.013E-05 2.690E-02
ETOT 7 -1.1171843463515 -2.882E-12 1.164E-14 2.496E-09 5.222E-07 2.690E-02
At SCF step 7, forces are converged :
for the second time, max diff in force= 5.222E-07 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.33743819E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.45777722E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.45777722E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 21, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -2.882E-12, res2: 2.496E-09, residm: 1.164E-14, diffor: 5.222E-07, }
etotal : -1.11718435E+00
entropy : 0.00000000E+00
fermie : -3.69422546E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.33743819E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.45777722E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.45777722E-05, ]
pressure_GPa: -6.4548E-01
xred :
- [ -7.0000E-02, 0.0000E+00, 0.0000E+00, H]
- [ 7.0000E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.69014153E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.69014153E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.69014153E-02, max: 2.69014153E-02, mean: 2.69014153E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.44870519
2 2.00000 1.44870519
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-7.00000000000000E-02 0.00000000000000E+00 0.00000000000000E+00
7.00000000000000E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.69014E-02 1.55315E-02 (free atoms)
-2.69014153092388E-02 -0.00000000000000E+00 -0.00000000000000E+00
2.69014153092388E-02 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.69014153092388E-01 0.00000000000000E+00 0.00000000000000E+00
-2.69014153092388E-01 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11718434635148E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 21, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1181341125748 -1.118E+00 1.241E-10 2.638E-02 1.762E-02 9.280E-03
ETOT 2 -1.1181407932581 -6.681E-06 1.460E-12 7.012E-04 1.851E-04 9.094E-03
ETOT 3 -1.1181409439805 -1.507E-07 1.295E-09 1.267E-04 1.571E-04 9.252E-03
ETOT 4 -1.1181409608961 -1.692E-08 9.303E-11 2.737E-06 3.907E-05 9.213E-03
ETOT 5 -1.1181409610935 -1.975E-10 1.625E-13 4.362E-08 2.128E-06 9.215E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 2.128E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.38248725E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.38307357E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.38307357E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 21, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -1.975E-10, res2: 4.362E-08, residm: 1.625E-13, diffor: 2.128E-06, }
etotal : -1.11814096E+00
entropy : 0.00000000E+00
fermie : -3.64704806E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.38248725E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.38307357E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.38307357E-05, ]
pressure_GPa: -8.9721E-01
xred :
- [ -7.2690E-02, 0.0000E+00, 0.0000E+00, H]
- [ 7.2690E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -9.21468148E-03, -0.00000000E+00, -0.00000000E+00, ]
- [ 9.21468148E-03, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 9.21468148E-03, max: 9.21468148E-03, mean: 9.21468148E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.42692292
2 2.00000 1.42692292
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.26901415309239E-01 0.00000000000000E+00 0.00000000000000E+00
7.26901415309239E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-7.26901415309239E-02 0.00000000000000E+00 0.00000000000000E+00
7.26901415309239E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.21468E-03 5.32010E-03 (free atoms)
-9.21468147889329E-03 -0.00000000000000E+00 -0.00000000000000E+00
9.21468147889329E-03 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
9.21468147889329E-02 0.00000000000000E+00 0.00000000000000E+00
-9.21468147889329E-02 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11814096109354E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-9.56615E-04
Relative =-8.55907E-04
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 21, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1182837424476 -1.118E+00 3.386E-11 6.997E-03 7.957E-03 1.258E-03
ETOT 2 -1.1182854883276 -1.746E-06 3.759E-13 1.837E-04 9.001E-05 1.168E-03
ETOT 3 -1.1182855269948 -3.867E-08 3.303E-10 3.295E-05 7.806E-05 1.246E-03
ETOT 4 -1.1182855312527 -4.258E-09 2.342E-11 7.280E-07 1.912E-05 1.227E-03
ETOT 5 -1.1182855313061 -5.335E-11 4.435E-14 1.155E-08 1.119E-06 1.228E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.119E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.67541841E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.35326295E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.35326295E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 21, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -5.335E-11, res2: 1.155E-08, residm: 4.435E-14, diffor: 1.119E-06, }
etotal : -1.11828553E+00
entropy : 0.00000000E+00
fermie : -3.62339097E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.67541841E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.35326295E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.35326295E-05, ]
pressure_GPa: -1.0182E+00
xred :
- [ -7.4092E-02, 0.0000E+00, 0.0000E+00, H]
- [ 7.4092E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.22792030E-03, -0.00000000E+00, -0.00000000E+00, ]
- [ 1.22792030E-03, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 1.22792030E-03, max: 1.22792030E-03, mean: 1.22792030E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.41202535
2 2.00000 1.41202535
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.40916890172141E-01 0.00000000000000E+00 0.00000000000000E+00
7.40916890172141E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-7.40916890172141E-02 0.00000000000000E+00 0.00000000000000E+00
7.40916890172141E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.22792E-03 7.08940E-04 (free atoms)
-1.22792029692410E-03 -0.00000000000000E+00 -0.00000000000000E+00
1.22792029692410E-03 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.22792029692410E-02 0.00000000000000E+00 0.00000000000000E+00
-1.22792029692410E-02 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11828553130606E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.44570E-04
Relative =-1.29287E-04
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 21, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1182882721555 -1.118E+00 7.742E-13 1.627E-04 1.156E-03 7.231E-05
ETOT 2 -1.1182883127611 -4.061E-08 8.582E-15 4.242E-06 1.532E-05 5.700E-05
ETOT 3 -1.1182883136634 -9.023E-10 7.671E-12 7.623E-07 1.190E-05 6.890E-05
At SCF step 3, forces are converged :
for the second time, max diff in force= 1.190E-05 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.86696979E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.35003068E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.35003068E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 21, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -9.023E-10, res2: 7.623E-07, residm: 7.671E-12, diffor: 1.190E-05, }
etotal : -1.11828831E+00
entropy : 0.00000000E+00
fermie : -3.61966725E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.86696979E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.35003068E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.35003068E-05, ]
pressure_GPa: -1.0363E+00
xred :
- [ -7.4307E-02, 0.0000E+00, 0.0000E+00, H]
- [ 7.4307E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -6.88974574E-05, -0.00000000E+00, -0.00000000E+00, ]
- [ 6.88974574E-05, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 6.88974574E-05, max: 6.88974574E-05, mean: 6.88974574E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.41060007
2 2.00000 1.41060007
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.43071691807383E-01 0.00000000000000E+00 0.00000000000000E+00
7.43071691807383E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-7.43071691807383E-02 0.00000000000000E+00 0.00000000000000E+00
7.43071691807383E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.88975E-05 3.97780E-05 (free atoms)
-6.88974573554729E-05 -0.00000000000000E+00 -0.00000000000000E+00
6.88974573554729E-05 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
6.88974573554729E-04 0.00000000000000E+00 0.00000000000000E+00
-6.88974573554729E-04 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11828831366336E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.78236E-06
Relative =-2.48805E-06
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 6.8897E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 76.711E-13; max= 76.711E-13
reduced coordinates (array xred) for 2 atoms
-0.074307169181 0.000000000000 0.000000000000
0.074307169181 0.000000000000 0.000000000000
rms dE/dt= 3.9778E-04; max dE/dt= 6.8897E-04; dE/dt below (all hartree)
1 0.000688974574 0.000000000000 0.000000000000
2 -0.000688974574 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.39321660365288 0.00000000000000 0.00000000000000
2 0.39321660365288 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00006889745736 -0.00000000000000 -0.00000000000000
2 0.00006889745736 -0.00000000000000 -0.00000000000000
frms,max,avg= 3.9777966E-05 6.8897457E-05 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00354284940592 -0.00000000000000 -0.00000000000000
2 0.00354284940592 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.0454651E-03 3.5428494E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file tbase2_3o_DS21_EIG
Fermi (or HOMO) energy (hartree) = -0.36197 Average Vxc (hartree)= -0.07525
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.36197
--- !EnergyTerms
iteration_state : {dtset: 21, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 9.77499789727156E-01
hartree : 6.97314914001241E-01
xc : -6.25832290434768E-01
Ewald energy : 1.10201130894712E-01
psp_core : 1.41966018330111E-03
local_psp : -2.12633110264660E+00
non_local_psp : -1.52560415388399E-01
total_energy : -1.11828831366336E+00
total_energy_eV : -3.04301725692457E+01
band_energy : -7.23933449946625E-01
...
rms coord change= 2.4867E-03 atom, delta coord (reduced):
1 -0.004307169181 0.000000000000 0.000000000000
2 0.004307169181 0.000000000000 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.86696979E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.35003068E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.35003068E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0363E+00 GPa]
- sigma(1 1)= 1.13770160E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.85612887E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 9.85612887E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 22 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 22, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
3.54915046E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 22, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.47392512431104 -4.739E-01 6.747E-06 4.683E+00
ETOT 2 -0.47392965590756 -4.532E-06 8.633E-13 1.597E-01
ETOT 3 -0.47393081420014 -1.158E-06 6.509E-09 1.777E-02
ETOT 4 -0.47393103574282 -2.215E-07 1.198E-09 4.999E-05
ETOT 5 -0.47393103688359 -1.141E-09 1.856E-12 2.009E-07
At SCF step 5, etot is converged :
for the second time, diff in etot= 1.141E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.75098943E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.75098943E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.75098943E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 22, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -1.141E-09, res2: 2.009E-07, residm: 1.856E-12, diffor: null, }
etotal : -4.73931037E-01
entropy : 0.00000000E+00
fermie : -2.66611263E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.75098943E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.75098943E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.75098943E-05, ]
pressure_GPa: -5.1516E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
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 and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.705948 0.000000 0.705948 0.705948
---------------------------------------------------------------------
Sum: 0.705948 0.000000 0.705948 0.705948
Total magnetization (from the atomic spheres): 0.705948
Total magnetization (exact up - dn): 1.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.159E-13; max= 18.555E-13
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= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file tbase2_3o_DS22_EIG
Fermi (or HOMO) energy (hartree) = -0.26661 Average Vxc (hartree)= -0.06841
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.26661
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.11113
--- !EnergyTerms
iteration_state : {dtset: 22, }
comment : Components of total free energy in Hartree
kinetic : 4.14382372269276E-01
hartree : 1.50459020296560E-01
xc : -2.65640701207868E-01
Ewald energy : -1.41864873974033E-01
psp_core : 3.54915045825276E-04
local_psp : -5.80289532817019E-01
non_local_psp : -5.13322364963362E-02
total_energy : -4.73931036883594E-01
total_energy_eV : -1.28963193678073E+01
band_energy : -2.66611263131906E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.75098943E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.75098943E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.75098943E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.1516E-01 GPa]
- sigma(1 1)= 5.15158790E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.15158790E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.15158790E-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: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1277, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
R(2)= 0.0000000 12.0000000 0.0000000 G(2)= 0.0000000 0.0833333 0.0000000
R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333
Unit cell volume ucvol= 1.7280000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
1.41966018E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2553.000 2553.000
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 31, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1080020295876 -1.108E+00 4.710E-06 2.640E+01 3.470E-03 3.470E-03
ETOT 2 -1.1155493428560 -7.547E-03 1.302E-09 3.869E-01 3.011E-02 2.664E-02
ETOT 3 -1.1156546912271 -1.053E-04 9.516E-07 9.831E-02 3.302E-03 2.334E-02
ETOT 4 -1.1156643203795 -9.629E-06 5.151E-08 2.481E-03 1.008E-03 2.435E-02
ETOT 5 -1.1156643470688 -2.669E-08 1.619E-11 3.599E-05 1.873E-05 2.433E-02
ETOT 6 -1.1156643471799 -1.111E-10 4.551E-14 1.276E-06 8.301E-07 2.433E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 8.301E-07 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.53693605E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.73993506E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.73993506E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 31, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 12.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.0000000, ]
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.7280000E+03
convergence: {deltae: -1.111E-10, res2: 1.276E-06, residm: 4.551E-14, diffor: 8.301E-07, }
etotal : -1.11566435E+00
entropy : 0.00000000E+00
fermie : -3.69172180E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.53693605E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.73993506E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.73993506E-05, ]
pressure_GPa: -3.0658E-01
xred :
- [ -5.8333E-02, 0.0000E+00, 0.0000E+00, H]
- [ 5.8333E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.43270995E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.43270995E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.43270995E-02, max: 2.43270995E-02, mean: 2.43270995E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.45641626
2 2.00000 1.45641626
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-5.83333333333333E-02 0.00000000000000E+00 0.00000000000000E+00
5.83333333333333E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.43271E-02 1.40453E-02 (free atoms)
-2.43270995263148E-02 -0.00000000000000E+00 -0.00000000000000E+00
2.43270995263148E-02 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.91925194315777E-01 0.00000000000000E+00 0.00000000000000E+00
-2.91925194315777E-01 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11566434717986E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 31, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1164343495004 -1.116E+00 7.571E-11 2.867E-02 1.640E-02 7.931E-03
ETOT 2 -1.1164387337384 -4.384E-06 7.797E-13 1.034E-03 3.616E-05 7.895E-03
ETOT 3 -1.1164388097846 -7.605E-08 6.653E-11 1.776E-04 1.107E-04 8.006E-03
ETOT 4 -1.1164388210405 -1.126E-08 7.556E-11 2.509E-06 3.416E-05 7.971E-03
ETOT 5 -1.1164388211777 -1.372E-10 6.610E-14 5.342E-08 1.504E-06 7.973E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.504E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.06654474E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.68795129E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.68795129E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 31, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 12.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.0000000, ]
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.7280000E+03
convergence: {deltae: -1.372E-10, res2: 5.342E-08, residm: 6.610E-14, diffor: 1.504E-06, }
etotal : -1.11643882E+00
entropy : 0.00000000E+00
fermie : -3.64751477E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.06654474E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.68795129E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.68795129E-05, ]
pressure_GPa: -4.3567E-01
xred :
- [ -6.0361E-02, 0.0000E+00, 0.0000E+00, H]
- [ 6.0361E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -7.97285075E-03, -0.00000000E+00, -0.00000000E+00, ]
- [ 7.97285075E-03, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 7.97285075E-03, max: 7.97285075E-03, mean: 7.97285075E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.43670079
2 2.00000 1.43670079
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.24327099526315E-01 0.00000000000000E+00 0.00000000000000E+00
7.24327099526315E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-6.03605916271929E-02 0.00000000000000E+00 0.00000000000000E+00
6.03605916271929E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.97285E-03 4.60313E-03 (free atoms)
-7.97285075362992E-03 -0.00000000000000E+00 -0.00000000000000E+00
7.97285075362992E-03 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
9.56742090435590E-02 0.00000000000000E+00 0.00000000000000E+00
-9.56742090435590E-02 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11643882117770E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.74474E-04
Relative =-6.93941E-04
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 31, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1165424487676 -1.117E+00 1.813E-11 6.637E-03 7.050E-03 9.233E-04
ETOT 2 -1.1165434518389 -1.003E-06 1.795E-13 2.357E-04 1.353E-05 9.098E-04
ETOT 3 -1.1165434689140 -1.708E-08 1.486E-11 4.063E-05 5.160E-05 9.613E-04
ETOT 4 -1.1165434713995 -2.486E-09 1.700E-11 5.226E-07 1.589E-05 9.455E-04
ETOT 5 -1.1165434714366 -3.710E-11 1.743E-14 1.220E-08 8.764E-07 9.463E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 8.764E-07 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.70520098E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.66666689E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.66666689E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 31, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 12.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.0000000, ]
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.7280000E+03
convergence: {deltae: -3.710E-11, res2: 1.220E-08, residm: 1.743E-14, diffor: 8.764E-07, }
etotal : -1.11654347E+00
entropy : 0.00000000E+00
fermie : -3.62663124E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.70520098E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.66666689E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.66666689E-05, ]
pressure_GPa: -4.9413E-01
xred :
- [ -6.1349E-02, 0.0000E+00, 0.0000E+00, H]
- [ 6.1349E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -9.46330248E-04, -0.00000000E+00, -0.00000000E+00, ]
- [ 9.46330248E-04, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 9.46330248E-04, max: 9.46330248E-04, mean: 9.46330248E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.42337049
2 2.00000 1.42337049
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.36186790331310E-01 0.00000000000000E+00 0.00000000000000E+00
7.36186790331310E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-6.13488991942758E-02 0.00000000000000E+00 0.00000000000000E+00
6.13488991942758E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.46330E-04 5.46364E-04 (free atoms)
-9.46330248442849E-04 -0.00000000000000E+00 -0.00000000000000E+00
9.46330248442849E-04 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.13559629813142E-02 0.00000000000000E+00 0.00000000000000E+00
-1.13559629813142E-02 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11654347143661E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.04650E-04
Relative =-9.37314E-05
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 31, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1165450302058 -1.117E+00 3.213E-13 1.187E-04 9.057E-04 4.062E-05
ETOT 2 -1.1165450481345 -1.793E-08 3.151E-15 4.194E-06 2.850E-06 3.777E-05
ETOT 3 -1.1165450484406 -3.061E-10 2.646E-13 7.288E-07 6.902E-06 4.467E-05
At SCF step 3, forces are converged :
for the second time, max diff in force= 6.902E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.78855304E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.66431733E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.66431733E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 31, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 12.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.0000000, ]
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.7280000E+03
convergence: {deltae: -3.061E-10, res2: 7.288E-07, residm: 2.646E-13, diffor: 6.902E-06, }
etotal : -1.11654505E+00
entropy : 0.00000000E+00
fermie : -3.62373518E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.78855304E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.66431733E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.66431733E-05, ]
pressure_GPa: -5.0184E-01
xred :
- [ -6.1482E-02, 0.0000E+00, 0.0000E+00, H]
- [ 6.1482E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -4.46674173E-05, -0.00000000E+00, -0.00000000E+00, ]
- [ 4.46674173E-05, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 4.46674173E-05, max: 4.46674173E-05, mean: 4.46674173E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.42234219
2 2.00000 1.42234219
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.37784050901127E-01 0.00000000000000E+00 0.00000000000000E+00
7.37784050901127E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-6.14820042417605E-02 0.00000000000000E+00 0.00000000000000E+00
6.14820042417605E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.46674E-05 2.57887E-05 (free atoms)
-4.46674173312303E-05 -0.00000000000000E+00 -0.00000000000000E+00
4.46674173312303E-05 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
5.36009007974764E-04 0.00000000000000E+00 0.00000000000000E+00
-5.36009007974764E-04 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11654504844065E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.57700E-06
Relative =-1.41240E-06
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 4.4667E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.460E-14; max= 26.460E-14
reduced coordinates (array xred) for 2 atoms
-0.061482004242 0.000000000000 0.000000000000
0.061482004242 0.000000000000 0.000000000000
rms dE/dt= 3.0946E-04; max dE/dt= 5.3601E-04; dE/dt below (all hartree)
1 0.000536009008 0.000000000000 0.000000000000
2 -0.000536009008 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.39041850459808 0.00000000000000 0.00000000000000
2 0.39041850459808 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00004466741733 -0.00000000000000 -0.00000000000000
2 0.00004466741733 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.5788745E-05 4.4667417E-05 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00229689075664 -0.00000000000000 -0.00000000000000
2 0.00229689075664 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.3261105E-03 2.2968908E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 12.000000000000 12.000000000000 bohr
= 6.350126503080 6.350126503080 6.350126503080 angstroms
prteigrs : about to open file tbase2_3o_DS31_EIG
Fermi (or HOMO) energy (hartree) = -0.36237 Average Vxc (hartree)= -0.04795
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.36237
--- !EnergyTerms
iteration_state : {dtset: 31, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 9.92928698942599E-01
hartree : 7.93165962624370E-01
xc : -6.31217950917121E-01
Ewald energy : 2.07520527359888E-01
psp_core : 8.21562606077028E-04
local_psp : -2.32521009578635E+00
non_local_psp : -1.54553753270110E-01
total_energy : -1.11654504844065E+00
total_energy_eV : -3.03827359101008E+01
band_energy : -7.24747035906787E-01
...
rms coord change= 1.8179E-03 atom, delta coord (reduced):
1 -0.003148670908 0.000000000000 0.000000000000
2 0.003148670908 0.000000000000 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.78855304E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.66431733E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.66431733E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.0184E-01 GPa]
- sigma(1 1)= 5.26210382E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.89658982E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.89658982E-01 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: 2, nspinor: 1, nspden: 2, mpw: 1277, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
R(2)= 0.0000000 12.0000000 0.0000000 G(2)= 0.0000000 0.0833333 0.0000000
R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333
Unit cell volume ucvol= 1.7280000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
3.54915046E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2553.000 2553.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 32, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.47158317312614 -4.716E-01 8.530E-06 1.039E+01
ETOT 2 -0.47158862449093 -5.451E-06 1.015E-11 1.418E-01
ETOT 3 -0.47158906128396 -4.368E-07 9.103E-09 1.666E-02
ETOT 4 -0.47158917506447 -1.138E-07 2.165E-09 1.101E-04
At SCF step 4, etot is converged :
for the second time, diff in etot= 1.138E-07 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.11908161E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.11908161E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.11908161E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 32, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 12.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.0000000, ]
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.7280000E+03
convergence: {deltae: -1.138E-07, res2: 1.101E-04, residm: 2.165E-09, diffor: null, }
etotal : -4.71589175E-01
entropy : 0.00000000E+00
fermie : -2.63395572E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.11908161E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.11908161E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.11908161E-06, ]
pressure_GPa: -2.0945E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
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 and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.719340 0.000000 0.719340 0.719340
---------------------------------------------------------------------
Sum: 0.719340 0.000000 0.719340 0.719340
Total magnetization (from the atomic spheres): 0.719340
Total magnetization (exact up - dn): 1.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.353E-10; max= 21.647E-10
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= 12.000000000000 12.000000000000 12.000000000000 bohr
= 6.350126503080 6.350126503080 6.350126503080 angstroms
prteigrs : about to open file tbase2_3o_DS32_EIG
Fermi (or HOMO) energy (hartree) = -0.26340 Average Vxc (hartree)= -0.04546
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.26340
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.10024
--- !EnergyTerms
iteration_state : {dtset: 32, }
comment : Components of total free energy in Hartree
kinetic : 4.27686229145490E-01
hartree : 1.76440663515343E-01
xc : -2.70569292131132E-01
Ewald energy : -1.18220728311694E-01
psp_core : 2.05390651519257E-04
local_psp : -6.34969391189430E-01
non_local_psp : -5.21620467445717E-02
total_energy : -4.71589175064475E-01
total_energy_eV : -1.28325940669002E+01
band_energy : -2.63395572235152E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.11908161E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.11908161E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.11908161E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.0945E-01 GPa]
- sigma(1 1)= 2.09450577E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.09450577E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.09450577E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 41 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 41, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2070, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
Unit cell volume ucvol= 2.7440000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709
1.41966018E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 4139.000 4139.000
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 41, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1080198682662 -1.108E+00 5.709E-06 3.041E+01 2.936E-03 2.936E-03
ETOT 2 -1.1155397418098 -7.520E-03 1.549E-09 3.960E-01 2.945E-02 2.651E-02
ETOT 3 -1.1156402873571 -1.005E-04 8.201E-07 9.519E-02 3.126E-03 2.339E-02
ETOT 4 -1.1156489622291 -8.675E-06 4.663E-08 3.802E-03 9.181E-04 2.430E-02
ETOT 5 -1.1156489836449 -2.142E-08 8.491E-11 7.894E-05 1.777E-05 2.432E-02
ETOT 6 -1.1156489837373 -9.238E-11 8.741E-13 2.024E-06 3.623E-06 2.432E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 3.623E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.47526390E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.06150765E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.06150765E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 41, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 14.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 14.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 14.0000000, ]
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7440000E+03
convergence: {deltae: -9.238E-11, res2: 2.024E-06, residm: 8.741E-13, diffor: 3.623E-06, }
etotal : -1.11564898E+00
entropy : 0.00000000E+00
fermie : -3.70313961E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.47526390E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.06150765E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.06150765E-05, ]
pressure_GPa: -1.8393E-01
xred :
- [ -5.0000E-02, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.43182123E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.43182123E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.43182123E-02, max: 2.43182123E-02, mean: 2.43182123E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.45030328
2 2.00000 1.45030328
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-5.00000000000000E-02 0.00000000000000E+00 0.00000000000000E+00
5.00000000000000E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.43182E-02 1.40401E-02 (free atoms)
-2.43182123198065E-02 -0.00000000000000E+00 -0.00000000000000E+00
2.43182123198065E-02 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.40454972477291E-01 0.00000000000000E+00 0.00000000000000E+00
-3.40454972477291E-01 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11564898373726E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 41, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1164206762920 -1.116E+00 9.725E-11 3.293E-02 1.630E-02 8.022E-03
ETOT 2 -1.1164245581415 -3.882E-06 9.283E-13 1.421E-03 5.739E-05 7.965E-03
ETOT 3 -1.1164246215193 -6.338E-08 6.632E-11 2.399E-04 9.889E-05 8.063E-03
ETOT 4 -1.1164246314994 -9.980E-09 5.969E-12 3.621E-06 3.131E-05 8.032E-03
ETOT 5 -1.1164246315717 -7.230E-11 3.908E-14 6.210E-08 7.029E-07 8.033E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 7.029E-07 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.40843877E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.02844620E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.02844620E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 41, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 14.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 14.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 14.0000000, ]
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7440000E+03
convergence: {deltae: -7.230E-11, res2: 6.210E-08, residm: 3.908E-14, diffor: 7.029E-07, }
etotal : -1.11642463E+00
entropy : 0.00000000E+00
fermie : -3.65865917E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.40843877E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.02844620E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.02844620E-05, ]
pressure_GPa: -2.6457E-01
xred :
- [ -5.1737E-02, 0.0000E+00, 0.0000E+00, H]
- [ 5.1737E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -8.03277618E-03, -0.00000000E+00, -0.00000000E+00, ]
- [ 8.03277618E-03, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 8.03277618E-03, max: 8.03277618E-03, mean: 8.03277618E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.43714153
2 2.00000 1.43714153
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.24318212319806E-01 0.00000000000000E+00 0.00000000000000E+00
7.24318212319806E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-5.17370151657005E-02 0.00000000000000E+00 0.00000000000000E+00
5.17370151657005E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.03278E-03 4.63773E-03 (free atoms)
-8.03277617874256E-03 -0.00000000000000E+00 -0.00000000000000E+00
8.03277617874256E-03 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.12458866502396E-01 0.00000000000000E+00 0.00000000000000E+00
-1.12458866502396E-01 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11642463157174E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.75648E-04
Relative =-6.95002E-04
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 41, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1165302658326 -1.117E+00 2.429E-11 7.836E-03 7.105E-03 9.276E-04
ETOT 2 -1.1165311732619 -9.074E-07 2.173E-13 3.344E-04 1.339E-05 9.142E-04
ETOT 3 -1.1165311878460 -1.458E-08 1.503E-11 5.682E-05 4.643E-05 9.606E-04
At SCF step 3, forces are converged :
for the second time, max diff in force= 4.643E-05 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.04411054E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.01603573E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.01603573E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 41, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 14.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 14.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 14.0000000, ]
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7440000E+03
convergence: {deltae: -1.458E-08, res2: 5.682E-05, residm: 1.503E-11, diffor: 4.643E-05, }
etotal : -1.11653119E+00
entropy : 0.00000000E+00
fermie : -3.63642590E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.04411054E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.01603573E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.01603573E-05, ]
pressure_GPa: -3.0168E-01
xred :
- [ -5.2594E-02, 0.0000E+00, 0.0000E+00, H]
- [ 5.2594E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -9.60617929E-04, -0.00000000E+00, -0.00000000E+00, ]
- [ 9.60617929E-04, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 9.60617929E-04, max: 9.60617929E-04, mean: 9.60617929E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.42719241
2 2.00000 1.42719241
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.36313147852395E-01 0.00000000000000E+00 0.00000000000000E+00
7.36313147852395E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-5.25937962751711E-02 0.00000000000000E+00 0.00000000000000E+00
5.25937962751711E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.60618E-04 5.54613E-04 (free atoms)
-9.60617929123099E-04 -0.00000000000000E+00 -0.00000000000000E+00
9.60617929123099E-04 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.34486510077234E-02 0.00000000000000E+00 0.00000000000000E+00
-1.34486510077234E-02 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11653118784604E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.06556E-04
Relative =-9.54397E-05
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 41, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1165327614725 -1.117E+00 4.308E-13 1.290E-04 9.404E-04 2.019E-05
ETOT 2 -1.1165327745628 -1.309E-08 3.138E-15 5.718E-06 3.553E-06 2.374E-05
ETOT 3 -1.1165327747753 -2.125E-10 2.290E-13 9.216E-07 5.643E-06 2.938E-05
At SCF step 3, forces are converged :
for the second time, max diff in force= 5.643E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.09778571E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.01298627E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.01298627E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 41, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 14.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 14.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 14.0000000, ]
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7440000E+03
convergence: {deltae: -2.125E-10, res2: 9.216E-07, residm: 2.290E-13, diffor: 5.643E-06, }
etotal : -1.11653277E+00
entropy : 0.00000000E+00
fermie : -3.63446968E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.09778571E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.01298627E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.01298627E-05, ]
pressure_GPa: -3.0635E-01
xred :
- [ -5.2710E-02, 0.0000E+00, 0.0000E+00, H]
- [ 5.2710E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.93817469E-05, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.93817469E-05, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.93817469E-05, max: 2.93817469E-05, mean: 2.93817469E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.42620910
2 2.00000 1.42620910
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.37942431265545E-01 0.00000000000000E+00 0.00000000000000E+00
7.37942431265545E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-5.27101736618246E-02 0.00000000000000E+00 0.00000000000000E+00
5.27101736618246E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.93817E-05 1.69636E-05 (free atoms)
-2.93817469358723E-05 -0.00000000000000E+00 -0.00000000000000E+00
2.93817469358723E-05 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.11344457102213E-04 0.00000000000000E+00 0.00000000000000E+00
-4.11344457102213E-04 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11653277477529E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.58693E-06
Relative =-1.42130E-06
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 2.9382E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 22.901E-14; max= 22.901E-14
reduced coordinates (array xred) for 2 atoms
-0.052710173662 0.000000000000 0.000000000000
0.052710173662 0.000000000000 0.000000000000
rms dE/dt= 2.3749E-04; max dE/dt= 4.1134E-04; dE/dt below (all hartree)
1 0.000411344457 0.000000000000 0.000000000000
2 -0.000411344457 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.39050231587722 0.00000000000000 0.00000000000000
2 0.39050231587722 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00002938174694 -0.00000000000000 -0.00000000000000
2 0.00002938174694 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.6963560E-05 2.9381747E-05 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00151087004763 -0.00000000000000 -0.00000000000000
2 0.00151087004763 -0.00000000000000 -0.00000000000000
frms,max,avg= 8.7230123E-04 1.5108700E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 14.000000000000 14.000000000000 14.000000000000 bohr
= 7.408480920260 7.408480920260 7.408480920260 angstroms
prteigrs : about to open file tbase2_3o_DS41_EIG
Fermi (or HOMO) energy (hartree) = -0.36345 Average Vxc (hartree)= -0.03204
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.36345
--- !EnergyTerms
iteration_state : {dtset: 41, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 9.95423693091319E-01
hartree : 8.57363753712180E-01
xc : -6.32062548458916E-01
Ewald energy : 2.73921466608224E-01
psp_core : 5.17368871465417E-04
local_psp : -2.45672520598213E+00
non_local_psp : -1.54971302617425E-01
total_energy : -1.11653277477529E+00
total_energy_eV : -3.03824019266812E+01
band_energy : -7.26893935414034E-01
...
rms coord change= 1.5647E-03 atom, delta coord (reduced):
1 -0.002710173662 0.000000000000 0.000000000000
2 0.002710173662 0.000000000000 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.09778571E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.01298627E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.01298627E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.0635E-01 GPa]
- sigma(1 1)= 3.22979651E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.98030799E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.98030799E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 42 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 42, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 2, nspinor: 1, nspden: 2, mpw: 2070, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
Unit cell volume ucvol= 2.7440000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709
3.54915046E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 4139.000 4139.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 42, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.47135522996801 -4.714E-01 6.335E-06 1.448E+01
ETOT 2 -0.47136094256458 -5.713E-06 1.302E-11 1.261E-01
ETOT 3 -0.47136113479499 -1.922E-07 2.415E-09 1.392E-02
ETOT 4 -0.47136118536099 -5.057E-08 6.923E-10 5.696E-05
At SCF step 4, etot is converged :
for the second time, diff in etot= 5.057E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.94113679E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.94113679E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.94113679E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 42, }
comment : Summary of ground state results
lattice_vectors:
- [ 14.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 14.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 14.0000000, ]
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7440000E+03
convergence: {deltae: -5.057E-08, res2: 5.696E-05, residm: 6.923E-10, diffor: null, }
etotal : -4.71361185E-01
entropy : 0.00000000E+00
fermie : -2.63408132E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.94113679E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.94113679E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.94113679E-06, ]
pressure_GPa: -1.1595E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
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 and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.710772 0.000000 0.710772 0.710772
---------------------------------------------------------------------
Sum: 0.710772 0.000000 0.710772 0.710772
Total magnetization (from the atomic spheres): 0.710772
Total magnetization (exact up - dn): 1.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.499E-11; max= 69.234E-11
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= 14.000000000000 14.000000000000 14.000000000000 bohr
= 7.408480920260 7.408480920260 7.408480920260 angstroms
prteigrs : about to open file tbase2_3o_DS42_EIG
Fermi (or HOMO) energy (hartree) = -0.26341 Average Vxc (hartree)= -0.03109
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.26341
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.09646
--- !EnergyTerms
iteration_state : {dtset: 42, }
comment : Components of total free energy in Hartree
kinetic : 4.31787880485344E-01
hartree : 1.93496588386115E-01
xc : -2.72104121629667E-01
Ewald energy : -1.01332052838594E-01
psp_core : 1.29342217866354E-04
local_psp : -6.70689961170063E-01
non_local_psp : -5.26488608119878E-02
total_energy : -4.71361185360986E-01
total_energy_eV : -1.28263901515624E+01
band_energy : -2.63408132268269E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.94113679E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.94113679E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.94113679E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.1595E-01 GPa]
- sigma(1 1)= 1.15952228E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.15952228E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.15952228E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 51 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 51, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 3094, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 16.0000000 0.0000000 0.0000000 G(1)= 0.0625000 0.0000000 0.0000000
R(2)= 0.0000000 16.0000000 0.0000000 G(2)= 0.0000000 0.0625000 0.0000000
R(3)= 0.0000000 0.0000000 16.0000000 G(3)= 0.0000000 0.0000000 0.0625000
Unit cell volume ucvol= 4.0960000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 48
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
1.41966018E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 6187.000 6187.000
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 51, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1082969455912 -1.108E+00 2.736E-06 4.243E+01 3.366E-03 3.366E-03
ETOT 2 -1.1158020433665 -7.505E-03 1.535E-09 5.068E-01 2.963E-02 2.626E-02
ETOT 3 -1.1159017933173 -9.975E-05 9.230E-07 1.214E-01 3.077E-03 2.318E-02
ETOT 4 -1.1159099399717 -8.147E-06 4.080E-08 6.044E-03 8.764E-04 2.406E-02
ETOT 5 -1.1159099657068 -2.574E-08 4.353E-11 8.702E-05 4.512E-05 2.410E-02
ETOT 6 -1.1159099664238 -7.171E-10 8.477E-13 3.165E-06 1.255E-05 2.409E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.255E-05 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.61968136E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.98064812E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.98064812E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 51, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 16.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 16.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 16.0000000, ]
lattice_lengths: [ 16.00000, 16.00000, 16.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.0960000E+03
convergence: {deltae: -7.171E-10, res2: 3.165E-06, residm: 8.477E-13, diffor: 1.255E-05, }
etotal : -1.11590997E+00
entropy : 0.00000000E+00
fermie : -3.71270600E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.61968136E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.98064812E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.98064812E-06, ]
pressure_GPa: -1.2103E-01
xred :
- [ -4.3750E-02, 0.0000E+00, 0.0000E+00, H]
- [ 4.3750E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.40910170E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.40910170E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.40910170E-02, max: 2.40910170E-02, mean: 2.40910170E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.45864973
2 2.00000 1.45864973
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-4.37500000000000E-02 0.00000000000000E+00 0.00000000000000E+00
4.37500000000000E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.40910E-02 1.39090E-02 (free atoms)
-2.40910170270279E-02 -0.00000000000000E+00 -0.00000000000000E+00
2.40910170270279E-02 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.85456272432446E-01 0.00000000000000E+00 0.00000000000000E+00
-3.85456272432446E-01 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11590996642383E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 51, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1166658342953 -1.117E+00 9.480E-11 5.014E-02 1.626E-02 7.827E-03
ETOT 2 -1.1166698352224 -4.001E-06 9.057E-13 2.189E-03 6.600E-06 7.833E-03
ETOT 3 -1.1166698986746 -6.345E-08 6.205E-11 3.847E-04 9.829E-05 7.932E-03
ETOT 4 -1.1166699083110 -9.636E-09 5.912E-11 5.962E-06 3.004E-05 7.902E-03
ETOT 5 -1.1166699083706 -5.958E-11 4.113E-14 1.230E-07 1.562E-07 7.901E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.562E-07 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.27908568E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.75908271E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.75908271E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 51, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 16.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 16.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 16.0000000, ]
lattice_lengths: [ 16.00000, 16.00000, 16.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.0960000E+03
convergence: {deltae: -5.958E-11, res2: 1.230E-07, residm: 4.113E-14, diffor: 1.562E-07, }
etotal : -1.11666991E+00
entropy : 0.00000000E+00
fermie : -3.66861365E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.27908568E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.75908271E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.75908271E-06, ]
pressure_GPa: -1.7454E-01
xred :
- [ -4.5256E-02, 0.0000E+00, 0.0000E+00, H]
- [ 4.5256E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -7.90143681E-03, -0.00000000E+00, -0.00000000E+00, ]
- [ 7.90143681E-03, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 7.90143681E-03, max: 7.90143681E-03, mean: 7.90143681E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.43921369
2 2.00000 1.43921369
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.24091017027028E-01 0.00000000000000E+00 0.00000000000000E+00
7.24091017027028E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-4.52556885641892E-02 0.00000000000000E+00 0.00000000000000E+00
4.52556885641892E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.90144E-03 4.56190E-03 (free atoms)
-7.90143681393339E-03 -0.00000000000000E+00 -0.00000000000000E+00
7.90143681393339E-03 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.26422989022934E-01 0.00000000000000E+00 0.00000000000000E+00
-1.26422989022934E-01 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11666990837062E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.59942E-04
Relative =-6.80775E-04
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 51, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1167716134366 -1.117E+00 2.286E-11 1.162E-02 7.021E-03 8.805E-04
ETOT 2 -1.1167725254254 -9.120E-07 2.073E-13 5.061E-04 7.835E-06 8.883E-04
ETOT 3 -1.1167725396172 -1.419E-08 1.384E-11 8.915E-05 4.555E-05 9.339E-04
At SCF step 3, forces are converged :
for the second time, max diff in force= 4.555E-05 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.93197304E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.67604758E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.67604758E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 51, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 16.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 16.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 16.0000000, ]
lattice_lengths: [ 16.00000, 16.00000, 16.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.0960000E+03
convergence: {deltae: -1.419E-08, res2: 8.915E-05, residm: 1.384E-11, diffor: 4.555E-05, }
etotal : -1.11677254E+00
entropy : 0.00000000E+00
fermie : -3.64668077E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.93197304E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.67604758E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.67604758E-06, ]
pressure_GPa: -1.9893E-01
xred :
- [ -4.5991E-02, 0.0000E+00, 0.0000E+00, H]
- [ 4.5991E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -9.33893109E-04, -0.00000000E+00, -0.00000000E+00, ]
- [ 9.33893109E-04, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 9.33893109E-04, max: 9.33893109E-04, mean: 9.33893109E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.42598933
2 2.00000 1.42598933
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.35848804833564E-01 0.00000000000000E+00 0.00000000000000E+00
7.35848804833564E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-4.59905503020977E-02 0.00000000000000E+00 0.00000000000000E+00
4.59905503020977E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.33893E-04 5.39183E-04 (free atoms)
-9.33893109337266E-04 -0.00000000000000E+00 -0.00000000000000E+00
9.33893109337266E-04 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.49422897493963E-02 0.00000000000000E+00 0.00000000000000E+00
-1.49422897493963E-02 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11677253961721E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.02631E-04
Relative =-9.19041E-05
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 51, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1167740171307 -1.117E+00 3.836E-13 1.811E-04 9.171E-04 1.677E-05
ETOT 2 -1.1167740299049 -1.277E-08 2.864E-15 7.924E-06 5.313E-06 2.209E-05
ETOT 3 -1.1167740301064 -2.014E-10 2.011E-13 1.341E-06 5.411E-06 2.750E-05
At SCF step 3, forces are converged :
for the second time, max diff in force= 5.411E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.28065882E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.65596412E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.65596412E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 51, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 16.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 16.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 16.0000000, ]
lattice_lengths: [ 16.00000, 16.00000, 16.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.0960000E+03
convergence: {deltae: -2.014E-10, res2: 1.341E-06, residm: 2.011E-13, diffor: 5.411E-06, }
etotal : -1.11677403E+00
entropy : 0.00000000E+00
fermie : -3.64491842E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.28065882E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.65596412E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.65596412E-06, ]
pressure_GPa: -2.0195E-01
xred :
- [ -4.6089E-02, 0.0000E+00, 0.0000E+00, H]
- [ 4.6089E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.74972360E-05, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.74972360E-05, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.74972360E-05, max: 2.74972360E-05, mean: 2.74972360E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.42502966
2 2.00000 1.42502966
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.37424757203454E-01 0.00000000000000E+00 0.00000000000000E+00
7.37424757203454E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-4.60890473252159E-02 0.00000000000000E+00 0.00000000000000E+00
4.60890473252159E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.74972E-05 1.58755E-05 (free atoms)
-2.74972360035620E-05 -0.00000000000000E+00 -0.00000000000000E+00
2.74972360035620E-05 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.39955776056991E-04 0.00000000000000E+00 0.00000000000000E+00
-4.39955776056991E-04 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11677403010636E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.49049E-06
Relative =-1.33464E-06
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 2.7497E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.113E-14; max= 20.113E-14
reduced coordinates (array xred) for 2 atoms
-0.046089047325 0.000000000000 0.000000000000
0.046089047325 0.000000000000 0.000000000000
rms dE/dt= 2.5401E-04; max dE/dt= 4.3996E-04; dE/dt below (all hartree)
1 0.000439955776 0.000000000000 0.000000000000
2 -0.000439955776 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.39022837456208 0.00000000000000 0.00000000000000
2 0.39022837456208 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00002749723600 -0.00000000000000 -0.00000000000000
2 0.00002749723600 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.5875537E-05 2.7497236E-05 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00141396460739 -0.00000000000000 -0.00000000000000
2 0.00141396460739 -0.00000000000000 -0.00000000000000
frms,max,avg= 8.1635285E-04 1.4139646E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 16.000000000000 16.000000000000 16.000000000000 bohr
= 8.466835337440 8.466835337440 8.466835337440 angstroms
prteigrs : about to open file tbase2_3o_DS51_EIG
Fermi (or HOMO) energy (hartree) = -0.36449 Average Vxc (hartree)= -0.02248
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.36449
--- !EnergyTerms
iteration_state : {dtset: 51, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 9.96870080183089E-01
hartree : 9.06051366959444E-01
xc : -6.32480300047906E-01
Ewald energy : 3.24499369456902E-01
psp_core : 3.46596724438746E-04
local_psp : -2.55666220911794E+00
non_local_psp : -1.55398934264391E-01
total_energy : -1.11677403010636E+00
total_energy_eV : -3.03889668181035E+01
band_energy : -7.28983683975195E-01
...
rms coord change= 1.3504E-03 atom, delta coord (reduced):
1 -0.002339047325 0.000000000000 0.000000000000
2 0.002339047325 0.000000000000 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.28065882E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.65596412E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.65596412E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.0195E-01 GPa]
- sigma(1 1)= 2.14204342E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.95825192E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.95825192E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 52 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 52, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 2, nspinor: 1, nspden: 2, mpw: 3094, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 16.0000000 0.0000000 0.0000000 G(1)= 0.0625000 0.0000000 0.0000000
R(2)= 0.0000000 16.0000000 0.0000000 G(2)= 0.0000000 0.0625000 0.0000000
R(3)= 0.0000000 0.0000000 16.0000000 G(3)= 0.0000000 0.0000000 0.0625000
Unit cell volume ucvol= 4.0960000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 48
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
3.54915046E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 6187.000 6187.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 52, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.47128162250357 -4.713E-01 3.909E-06 2.398E+01
ETOT 2 -0.47128683204583 -5.210E-06 8.770E-13 2.427E-01
ETOT 3 -0.47128695910669 -1.271E-07 3.783E-09 3.438E-02
ETOT 4 -0.47128698890407 -2.980E-08 7.398E-10 5.030E-04
At SCF step 4, etot is converged :
for the second time, diff in etot= 2.980E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.56406307E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.56406307E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.56406307E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 52, }
comment : Summary of ground state results
lattice_vectors:
- [ 16.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 16.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 16.0000000, ]
lattice_lengths: [ 16.00000, 16.00000, 16.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.0960000E+03
convergence: {deltae: -2.980E-08, res2: 5.030E-04, residm: 7.398E-10, diffor: null, }
etotal : -4.71286989E-01
entropy : 0.00000000E+00
fermie : -2.63802059E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.56406307E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.56406307E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.56406307E-06, ]
pressure_GPa: -7.5437E-02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
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 and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.724049 0.000000 0.724049 0.724049
---------------------------------------------------------------------
Sum: 0.724049 0.000000 0.724049 0.724049
Total magnetization (from the atomic spheres): 0.724049
Total magnetization (exact up - dn): 1.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.719E-11; max= 73.985E-11
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= 16.000000000000 16.000000000000 16.000000000000 bohr
= 8.466835337440 8.466835337440 8.466835337440 angstroms
prteigrs : about to open file tbase2_3o_DS52_EIG
Fermi (or HOMO) energy (hartree) = -0.26380 Average Vxc (hartree)= -0.02197
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.26380
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.09539
--- !EnergyTerms
iteration_state : {dtset: 52, }
comment : Components of total free energy in Hartree
kinetic : 4.32635587889041E-01
hartree : 2.05700204748479E-01
xc : -2.72459302485075E-01
Ewald energy : -8.86655462337693E-02
psp_core : 8.66491811096866E-05
local_psp : -6.95863956711537E-01
non_local_psp : -5.27206252923228E-02
total_energy : -4.71286988904075E-01
total_energy_eV : -1.28243711632923E+01
band_energy : -2.63802059183856E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.56406307E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.56406307E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.56406307E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.5437E-02 GPa]
- sigma(1 1)= 7.54373273E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.54373273E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.54373273E-02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 61 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 61, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 4415, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 18.0000000 0.0000000 0.0000000 G(1)= 0.0555556 0.0000000 0.0000000
R(2)= 0.0000000 18.0000000 0.0000000 G(2)= 0.0000000 0.0555556 0.0000000
R(3)= 0.0000000 0.0000000 18.0000000 G(3)= 0.0000000 0.0000000 0.0555556
Unit cell volume ucvol= 5.8320000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 54
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
1.41966018E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 8829.000 8829.000
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 61, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1083568306200 -1.108E+00 6.093E-06 4.939E+01 3.374E-03 3.374E-03
ETOT 2 -1.1158687506251 -7.512E-03 1.357E-09 4.841E-01 2.960E-02 2.622E-02
ETOT 3 -1.1159686078970 -9.986E-05 9.099E-07 1.267E-01 3.074E-03 2.315E-02
ETOT 4 -1.1159766541327 -8.046E-06 3.835E-09 6.008E-03 8.959E-04 2.404E-02
ETOT 5 -1.1159766836570 -2.952E-08 1.633E-10 7.574E-05 2.865E-05 2.407E-02
ETOT 6 -1.1159766853683 -1.711E-09 1.207E-12 3.547E-06 1.640E-05 2.406E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.640E-05 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.15134832E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.89484559E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.89484559E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 61, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 18.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 18.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 18.0000000, ]
lattice_lengths: [ 18.00000, 18.00000, 18.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.8320000E+03
convergence: {deltae: -1.711E-09, res2: 3.547E-06, residm: 1.207E-12, diffor: 1.640E-05, }
etotal : -1.11597669E+00
entropy : 0.00000000E+00
fermie : -3.71883158E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.15134832E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.89484559E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.89484559E-06, ]
pressure_GPa: -8.4716E-02
xred :
- [ -3.8889E-02, 0.0000E+00, 0.0000E+00, H]
- [ 3.8889E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.40554015E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.40554015E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.40554015E-02, max: 2.40554015E-02, mean: 2.40554015E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.45874763
2 2.00000 1.45874763
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-3.88888888888889E-02 0.00000000000000E+00 0.00000000000000E+00
3.88888888888889E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.40554E-02 1.38884E-02 (free atoms)
-2.40554014800550E-02 -0.00000000000000E+00 -0.00000000000000E+00
2.40554014800550E-02 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.32997226640990E-01 0.00000000000000E+00 0.00000000000000E+00
-4.32997226640990E-01 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11597668536825E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 61, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1167300310786 -1.117E+00 9.415E-11 5.808E-02 1.625E-02 7.801E-03
ETOT 2 -1.1167340027015 -3.972E-06 9.859E-13 2.568E-03 8.191E-06 7.810E-03
ETOT 3 -1.1167340646697 -6.197E-08 6.365E-11 4.663E-04 9.892E-05 7.909E-03
ETOT 4 -1.1167340748660 -1.020E-08 6.196E-12 4.844E-06 3.277E-05 7.876E-03
ETOT 5 -1.1167340749816 -1.155E-10 6.833E-13 1.127E-07 1.387E-06 7.877E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.387E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.98124973E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.74076780E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.74076780E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 61, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 18.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 18.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 18.0000000, ]
lattice_lengths: [ 18.00000, 18.00000, 18.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.8320000E+03
convergence: {deltae: -1.155E-10, res2: 1.127E-07, residm: 6.833E-13, diffor: 1.387E-06, }
etotal : -1.11673407E+00
entropy : 0.00000000E+00
fermie : -3.67491860E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.98124973E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.74076780E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.74076780E-06, ]
pressure_GPa: -1.2222E-01
xred :
- [ -4.0225E-02, 0.0000E+00, 0.0000E+00, H]
- [ 4.0225E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -7.87712328E-03, -0.00000000E+00, -0.00000000E+00, ]
- [ 7.87712328E-03, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 7.87712328E-03, max: 7.87712328E-03, mean: 7.87712328E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.43934082
2 2.00000 1.43934082
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.24055401480055E-01 0.00000000000000E+00 0.00000000000000E+00
7.24055401480055E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-4.02253000822253E-02 0.00000000000000E+00 0.00000000000000E+00
4.02253000822253E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.87712E-03 4.54786E-03 (free atoms)
-7.87712327848626E-03 -0.00000000000000E+00 -0.00000000000000E+00
7.87712327848626E-03 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.41788219012753E-01 0.00000000000000E+00 0.00000000000000E+00
-1.41788219012753E-01 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11673407498156E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.57390E-04
Relative =-6.78448E-04
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 61, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1168350481864 -1.117E+00 2.302E-11 1.350E-02 7.003E-03 8.743E-04
ETOT 2 -1.1168359502966 -9.021E-07 2.249E-13 5.952E-04 8.340E-06 8.827E-04
ETOT 3 -1.1168359641409 -1.384E-08 1.398E-11 1.084E-04 4.560E-05 9.283E-04
At SCF step 3, forces are converged :
for the second time, max diff in force= 4.560E-05 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.83566750E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.68363240E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.68363240E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 61, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 18.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 18.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 18.0000000, ]
lattice_lengths: [ 18.00000, 18.00000, 18.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.8320000E+03
convergence: {deltae: -1.384E-08, res2: 1.084E-04, residm: 1.398E-11, diffor: 4.560E-05, }
etotal : -1.11683596E+00
entropy : 0.00000000E+00
fermie : -3.65302036E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.83566750E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.68363240E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.68363240E-06, ]
pressure_GPa: -1.3929E-01
xred :
- [ -4.0876E-02, 0.0000E+00, 0.0000E+00, H]
- [ 4.0876E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -9.28273055E-04, -0.00000000E+00, -0.00000000E+00, ]
- [ 9.28273055E-04, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 9.28273055E-04, max: 9.28273055E-04, mean: 9.28273055E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.42616514
2 2.00000 1.42616514
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.35767856947257E-01 0.00000000000000E+00 0.00000000000000E+00
7.35767856947257E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-4.08759920526254E-02 0.00000000000000E+00 0.00000000000000E+00
4.08759920526254E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.28273E-04 5.35939E-04 (free atoms)
-9.28273055077070E-04 -0.00000000000000E+00 -0.00000000000000E+00
9.28273055077070E-04 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.67089149913873E-02 0.00000000000000E+00 0.00000000000000E+00
-1.67089149913873E-02 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11683596414089E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.01889E-04
Relative =-9.12344E-05
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 61, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1168374205066 -1.117E+00 3.861E-13 2.081E-04 9.126E-04 1.570E-05
ETOT 2 -1.1168374329492 -1.244E-08 3.072E-15 9.006E-06 5.505E-06 2.120E-05
ETOT 3 -1.1168374331432 -1.941E-10 2.005E-13 1.577E-06 5.364E-06 2.657E-05
At SCF step 3, forces are converged :
for the second time, max diff in force= 5.364E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.07861827E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.66956617E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.66956617E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 61, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 18.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 18.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 18.0000000, ]
lattice_lengths: [ 18.00000, 18.00000, 18.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.8320000E+03
convergence: {deltae: -1.941E-10, res2: 1.577E-06, residm: 2.005E-13, diffor: 5.364E-06, }
etotal : -1.11683743E+00
entropy : 0.00000000E+00
fermie : -3.65134806E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.07861827E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.66956617E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.66956617E-06, ]
pressure_GPa: -1.4139E-01
xred :
- [ -4.0963E-02, 0.0000E+00, 0.0000E+00, H]
- [ 4.0963E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.65665411E-05, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.65665411E-05, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.65665411E-05, max: 2.65665411E-05, mean: 2.65665411E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.42521404
2 2.00000 1.42521404
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.37332483679657E-01 0.00000000000000E+00 0.00000000000000E+00
7.37332483679657E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-4.09629157599810E-02 0.00000000000000E+00 0.00000000000000E+00
4.09629157599810E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.65665E-05 1.53382E-05 (free atoms)
-2.65665411030591E-05 -0.00000000000000E+00 -0.00000000000000E+00
2.65665411030591E-05 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.78197739855063E-04 0.00000000000000E+00 0.00000000000000E+00
-4.78197739855063E-04 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11683743314323E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.46900E-06
Relative =-1.31532E-06
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 2.6567E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.051E-14; max= 20.051E-14
reduced coordinates (array xred) for 2 atoms
-0.040962915760 0.000000000000 0.000000000000
0.040962915760 0.000000000000 0.000000000000
rms dE/dt= 2.7609E-04; max dE/dt= 4.7820E-04; dE/dt below (all hartree)
1 0.000478197740 0.000000000000 0.000000000000
2 -0.000478197740 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.39017954551633 0.00000000000000 0.00000000000000
2 0.39017954551633 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00002656654110 -0.00000000000000 -0.00000000000000
2 0.00002656654110 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.5338200E-05 2.6566541E-05 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00136610635540 -0.00000000000000 -0.00000000000000
2 0.00136610635540 -0.00000000000000 -0.00000000000000
frms,max,avg= 7.8872187E-04 1.3661064E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 18.000000000000 18.000000000000 18.000000000000 bohr
= 9.525189754620 9.525189754620 9.525189754620 angstroms
prteigrs : about to open file tbase2_3o_DS61_EIG
Fermi (or HOMO) energy (hartree) = -0.36513 Average Vxc (hartree)= -0.01664
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.36513
--- !EnergyTerms
iteration_state : {dtset: 61, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 9.97170090829632E-01
hartree : 9.43905206270096E-01
xc : -6.32566237062987E-01
Ewald energy : 3.63653602187361E-01
psp_core : 2.43425957356157E-04
local_psp : -2.63375205780976E+00
non_local_psp : -1.55491463514935E-01
total_energy : -1.11683743314323E+00
total_energy_eV : -3.03906921024776E+01
band_energy : -7.30269611817339E-01
...
rms coord change= 1.1974E-03 atom, delta coord (reduced):
1 -0.002074026871 0.000000000000 0.000000000000
2 0.002074026871 0.000000000000 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.07861827E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.66956617E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.66956617E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.4139E-01 GPa]
- sigma(1 1)= 1.49418083E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.37383357E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.37383357E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 62 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 62, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 2, nspinor: 1, nspden: 2, mpw: 4415, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 18.0000000 0.0000000 0.0000000 G(1)= 0.0555556 0.0000000 0.0000000
R(2)= 0.0000000 18.0000000 0.0000000 G(2)= 0.0000000 0.0555556 0.0000000
R(3)= 0.0000000 0.0000000 18.0000000 G(3)= 0.0000000 0.0000000 0.0555556
Unit cell volume ucvol= 5.8320000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 54
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
3.54915046E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 8829.000 8829.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 62, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.47129011084865 -4.713E-01 6.829E-06 3.219E+01
ETOT 2 -0.47129576869821 -5.658E-06 1.273E-11 3.682E-01
ETOT 3 -0.47129587130573 -1.026E-07 1.553E-09 5.970E-02
ETOT 4 -0.47129589329907 -2.199E-08 2.388E-10 1.211E-03
At SCF step 4, etot is converged :
for the second time, diff in etot= 2.199E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.78512337E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.78512337E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.78512337E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 62, }
comment : Summary of ground state results
lattice_vectors:
- [ 18.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 18.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 18.0000000, ]
lattice_lengths: [ 18.00000, 18.00000, 18.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.8320000E+03
convergence: {deltae: -2.199E-08, res2: 1.211E-03, residm: 2.388E-10, diffor: null, }
etotal : -4.71295893E-01
entropy : 0.00000000E+00
fermie : -2.64167993E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.78512337E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.78512337E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.78512337E-06, ]
pressure_GPa: -5.2520E-02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
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 and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.724279 0.000000 0.724279 0.724279
---------------------------------------------------------------------
Sum: 0.724279 0.000000 0.724279 0.724279
Total magnetization (from the atomic spheres): 0.724279
Total magnetization (exact up - dn): 1.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.280E-11; max= 23.878E-11
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= 18.000000000000 18.000000000000 18.000000000000 bohr
= 9.525189754620 9.525189754620 9.525189754620 angstroms
prteigrs : about to open file tbase2_3o_DS62_EIG
Fermi (or HOMO) energy (hartree) = -0.26417 Average Vxc (hartree)= -0.01607
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.26417
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.09521
--- !EnergyTerms
iteration_state : {dtset: 62, }
comment : Components of total free energy in Hartree
kinetic : 4.32905293618672E-01
hartree : 2.15141199510913E-01
xc : -2.72561302135156E-01
Ewald energy : -7.88138188744615E-02
psp_core : 6.08564893390391E-05
local_psp : -7.15264673619636E-01
non_local_psp : -5.27634482887420E-02
total_energy : -4.71295893299072E-01
total_energy_eV : -1.28246134642026E+01
band_energy : -2.64167992976938E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.78512337E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.78512337E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.78512337E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.2520E-02 GPa]
- sigma(1 1)= 5.25201339E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.25201339E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.25201339E-02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell11 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell12 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell21 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
acell22 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
acell31 1.2000000000E+01 1.2000000000E+01 1.2000000000E+01 Bohr
acell32 1.2000000000E+01 1.2000000000E+01 1.2000000000E+01 Bohr
acell41 1.4000000000E+01 1.4000000000E+01 1.4000000000E+01 Bohr
acell42 1.4000000000E+01 1.4000000000E+01 1.4000000000E+01 Bohr
acell51 1.6000000000E+01 1.6000000000E+01 1.6000000000E+01 Bohr
acell52 1.6000000000E+01 1.6000000000E+01 1.6000000000E+01 Bohr
acell61 1.8000000000E+01 1.8000000000E+01 1.8000000000E+01 Bohr
acell62 1.8000000000E+01 1.8000000000E+01 1.8000000000E+01 Bohr
amu 1.00794000E+00
bs_loband11 0
bs_loband12 0 0
bs_loband21 0
bs_loband22 0 0
bs_loband31 0
bs_loband32 0 0
bs_loband41 0
bs_loband42 0 0
bs_loband51 0
bs_loband52 0 0
bs_loband61 0
bs_loband62 0 0
diemac 2.00000000E+00
ecut 1.00000000E+01 Hartree
etotal11 -1.1305202335E+00
etotal12 -4.8429570903E-01
etotal21 -1.1182883137E+00
etotal22 -4.7393103688E-01
etotal31 -1.1165450484E+00
etotal32 -4.7158917506E-01
etotal41 -1.1165327748E+00
etotal42 -4.7136118536E-01
etotal51 -1.1167740301E+00
etotal52 -4.7128698890E-01
etotal61 -1.1168374331E+00
etotal62 -4.7129589330E-01
fcart11 -2.3153578352E-04 -0.0000000000E+00 -0.0000000000E+00
2.3153578352E-04 -0.0000000000E+00 -0.0000000000E+00
fcart12 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart21 -6.8897457355E-05 -0.0000000000E+00 -0.0000000000E+00
6.8897457355E-05 -0.0000000000E+00 -0.0000000000E+00
fcart22 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart31 -4.4667417331E-05 -0.0000000000E+00 -0.0000000000E+00
4.4667417331E-05 -0.0000000000E+00 -0.0000000000E+00
fcart32 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart41 -2.9381746936E-05 -0.0000000000E+00 -0.0000000000E+00
2.9381746936E-05 -0.0000000000E+00 -0.0000000000E+00
fcart42 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart51 -2.7497236004E-05 -0.0000000000E+00 -0.0000000000E+00
2.7497236004E-05 -0.0000000000E+00 -0.0000000000E+00
fcart52 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart61 -2.6566541103E-05 -0.0000000000E+00 -0.0000000000E+00
2.6566541103E-05 -0.0000000000E+00 -0.0000000000E+00
fcart62 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
ionmov11 2
ionmov12 0
ionmov21 2
ionmov22 0
ionmov31 2
ionmov32 0
ionmov41 2
ionmov42 0
ionmov51 2
ionmov52 0
ionmov61 2
ionmov62 0
istwfk 2
ixc -1012
jdtset 11 12 21 22 31 32 41 42 51 52
61 62
kptopt 0
P mkmem 1
natom11 2
natom12 1
natom21 2
natom22 1
natom31 2
natom32 1
natom41 2
natom42 1
natom51 2
natom52 1
natom61 2
natom62 1
nband11 1
nband12 1 1
nband21 1
nband22 1 1
nband31 1
nband32 1 1
nband41 1
nband42 1 1
nband51 1
nband52 1 1
nband61 1
nband62 1 1
ndtset 12
ngfft11 24 24 24
ngfft12 24 24 24
ngfft21 30 30 30
ngfft22 30 30 30
ngfft31 36 36 36
ngfft32 36 36 36
ngfft41 40 40 40
ngfft42 40 40 40
ngfft51 48 48 48
ngfft52 48 48 48
ngfft61 54 54 54
ngfft62 54 54 54
nkpt 1
nspden11 1
nspden12 2
nspden21 1
nspden22 2
nspden31 1
nspden32 2
nspden41 1
nspden42 2
nspden51 1
nspden52 2
nspden61 1
nspden62 2
nsppol11 1
nsppol12 2
nsppol21 1
nsppol22 2
nsppol31 1
nsppol32 2
nsppol41 1
nsppol42 2
nsppol51 1
nsppol52 2
nsppol61 1
nsppol62 2
nstep 10
nsym11 16
nsym12 48
nsym21 16
nsym22 48
nsym31 16
nsym32 48
nsym41 16
nsym42 48
nsym51 16
nsym52 48
nsym61 16
nsym62 48
ntime11 10
ntime12 1
ntime21 10
ntime22 1
ntime31 10
ntime32 1
ntime41 10
ntime42 1
ntime51 10
ntime52 1
ntime61 10
ntime62 1
ntypat 1
occ11 2.000000
occ12 1.000000
0.000000
occ21 2.000000
occ22 1.000000
0.000000
occ31 2.000000
occ32 1.000000
0.000000
occ41 2.000000
occ42 1.000000
0.000000
occ51 2.000000
occ52 1.000000
0.000000
occ61 2.000000
occ62 1.000000
0.000000
occopt11 1
occopt12 2
occopt21 1
occopt22 2
occopt31 1
occopt32 2
occopt41 1
occopt42 2
occopt51 1
occopt52 2
occopt61 1
occopt62 2
optforces11 1
optforces12 2
optforces21 1
optforces22 2
optforces31 1
optforces32 2
optforces41 1
optforces42 2
optforces51 1
optforces52 2
optforces61 1
optforces62 2
spgroup11 123
spgroup12 221
spgroup21 123
spgroup22 221
spgroup31 123
spgroup32 221
spgroup41 123
spgroup42 221
spgroup51 123
spgroup52 221
spgroup61 123
spgroup62 221
spinat12 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spinat22 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spinat32 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spinat42 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spinat52 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spinat62 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
strten11 1.4468128601E-04 1.1089831421E-04 1.1089831421E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten12 7.2457734513E-05 7.2457734513E-05 7.2457734513E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten21 3.8669697927E-05 3.3500306750E-05 3.3500306750E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten22 1.7509894313E-05 1.7509894313E-05 1.7509894313E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten31 1.7885530354E-05 1.6643173323E-05 1.6643173323E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten32 7.1190816076E-06 7.1190816076E-06 7.1190816076E-06
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten41 1.0977857058E-05 1.0129862652E-05 1.0129862652E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten42 3.9411367876E-06 3.9411367876E-06 3.9411367876E-06
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten51 7.2806588177E-06 6.6559641166E-06 6.6559641166E-06
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten52 2.5640630706E-06 2.5640630706E-06 2.5640630706E-06
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten61 5.0786182729E-06 4.6695661684E-06 4.6695661684E-06
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten62 1.7851233668E-06 1.7851233668E-06 1.7851233668E-06
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symafm11 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm12 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm21 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm22 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm31 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm32 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm41 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm42 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm51 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm52 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm61 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm62 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symrel11 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
symrel12 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
symrel21 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
symrel22 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
symrel31 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
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xcart61 -7.3733248368E-01 0.0000000000E+00 0.0000000000E+00
7.3733248368E-01 0.0000000000E+00 0.0000000000E+00
xcart62 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xred11 -9.5588936521E-02 0.0000000000E+00 0.0000000000E+00
9.5588936521E-02 0.0000000000E+00 0.0000000000E+00
xred12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xred21 -7.4307169181E-02 0.0000000000E+00 0.0000000000E+00
7.4307169181E-02 0.0000000000E+00 0.0000000000E+00
xred22 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xred31 -6.1482004242E-02 0.0000000000E+00 0.0000000000E+00
6.1482004242E-02 0.0000000000E+00 0.0000000000E+00
xred32 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xred41 -5.2710173662E-02 0.0000000000E+00 0.0000000000E+00
5.2710173662E-02 0.0000000000E+00 0.0000000000E+00
xred42 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xred51 -4.6089047325E-02 0.0000000000E+00 0.0000000000E+00
4.6089047325E-02 0.0000000000E+00 0.0000000000E+00
xred52 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xred61 -4.0962915760E-02 0.0000000000E+00 0.0000000000E+00
4.0962915760E-02 0.0000000000E+00 0.0000000000E+00
xred62 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
znucl 1.00000
================================================================================
- 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] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [4] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 8.2 wall= 8.3
================================================================================
Calculation completed.
.Delivered 151 WARNINGs and 29 COMMENTs to log file.
+Overall time at end (sec) : cpu= 8.2 wall= 8.3
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