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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 19h15 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t13/t13.abi
- output file -> t13.abo
- root for input files -> t13i
- root for output files -> t13o
DATASET 1 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 2
mpw = 87 nfft = 1728 nkpt = 2
================================================================================
P This job should need less than 2.160 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.066 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 2 : magnetic group, Shubnikov type III
Fedorov space group I4/m m m (#139); Bravais tI (body-center tetrag.)
Magnetic point group 4/m'mm (# 26)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 4 nspinor = 2
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 3
mpw = 87 nfft = 1728 nkpt = 3
================================================================================
P This job should need less than 2.888 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.098 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 3 : magnetic group, Shubnikov type III
Fedorov space group I4/m m m (#139); Bravais tI (body-center tetrag.)
Magnetic point group 4/m'mm (# 26)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 4 nspinor = 2
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 3
mpw = 87 nfft = 1728 nkpt = 3
================================================================================
P This job should need less than 2.888 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.098 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 4 : magnetic group, Shubnikov type III
Fedorov space group I4/m m m (#139); Bravais tI (body-center tetrag.)
Magnetic point group 4/m'mm (# 26)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 4 nspinor = 2
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 3
mpw = 87 nfft = 1728 nkpt = 3
================================================================================
P This job should need less than 2.888 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.098 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 5 : magnetic group, Shubnikov type III
Fedorov space group Fm m m (# 69); Bravais oF (face-center ortho.)
Magnetic point group mmm' (# 11)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 4 nspinor = 2
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 3
mpw = 87 nfft = 1728 nkpt = 3
================================================================================
P This job should need less than 2.888 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.098 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 4.8000000000E+00 4.8000000000E+00 4.8000000000E+00 Bohr
amu 5.58470000E+01
bs_loband1 0 0
bs_loband2 0
bs_loband3 0
bs_loband4 0
bs_loband5 0
ecut 1.00000000E+01 Hartree
- fftalg 512
jdtset 1 2 3 4 5
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt3 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt4 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt5 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kptopt 4
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 8.31384388E+00
P mkmem1 2
P mkmem2 3
P mkmem3 3
P mkmem4 3
P mkmem5 3
natom 1
nband1 12
nband2 24
nband3 24
nband4 24
nband5 24
ndtset 5
ngfft 12 12 12
nkpt1 2
nkpt2 3
nkpt3 3
nkpt4 3
nkpt5 3
nspden1 2
nspden2 4
nspden3 4
nspden4 4
nspden5 4
nspinor1 1
nspinor2 2
nspinor3 2
nspinor4 2
nspinor5 2
nsppol1 2
nsppol2 1
nsppol3 1
nsppol4 1
nsppol5 1
nstep 12
nsym1 48
nsym2 16
nsym3 16
nsym4 16
nsym5 8
ntypat 1
occ1 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ3 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ4 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ5 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
ptgroupma1 0
ptgroupma2 26
ptgroupma3 26
ptgroupma4 26
ptgroupma5 11
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
so_psp 0
spgroup1 229
spgroup2 139
spgroup3 139
spgroup4 139
spgroup5 69
spinat1 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
spinat2 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
spinat3 4.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat4 0.0000000000E+00 4.0000000000E+00 0.0000000000E+00
spinat5 2.8284271247E+00 2.8284271247E+00 0.0000000000E+00
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm2 1 -1 -1 1 1 -1 -1 1 1 -1
-1 1 1 -1 -1 1
symafm3 1 -1 1 -1 -1 1 -1 1 1 -1
1 -1 -1 1 -1 1
symafm4 1 -1 -1 1 -1 1 1 -1 1 -1
-1 1 -1 1 1 -1
symafm5 1 -1 -1 1 1 -1 -1 1
symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 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 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
symrel4 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 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
symrel5 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tolwfr 1.00000000E-12
typat 1
wtk1 0.25000 0.75000
wtk2 0.25000 0.50000 0.25000
wtk3 0.25000 0.25000 0.50000
wtk4 0.25000 0.50000 0.25000
wtk5 0.25000 0.50000 0.25000
znucl 26.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 2, mband: 12, nsppol: 2, nspinor: 1, nspden: 2, mpw: 87, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -2.4000000 2.4000000 2.4000000 G(1)= 0.0000000 0.2083333 0.2083333
R(2)= 2.4000000 -2.4000000 2.4000000 G(2)= 0.2083333 0.0000000 0.2083333
R(3)= 2.4000000 2.4000000 -2.4000000 G(3)= 0.2083333 0.2083333 0.0000000
Unit cell volume ucvol= 5.5296000E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 10.000 => boxcut(ratio)= 2.02789
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/26fe.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/26fe.pspnc
- Troullier-Martins psp for element Fe Thu Oct 27 17:35:05 EDT 1994
- 26.00000 8.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.333 10.868 0 2.2918558 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.213 4.197 1 2.8345121 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 18.664 23.972 1 2.2918558 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.56404770202776 2.06158206779471 6.88331421535388 rchrg,fchrg,qchrg
pspatm : epsatm= 62.03296659
--- l ekb(1:nproj) -->
1 1.561134
2 -8.115829
pspatm: atomic psp has been read and splines computed
4.96263733E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 85.250 85.195
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 12, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2 magn
ETOT 1 -21.526864709304 -2.15E+01 3.96E-02 1.52E+01 0.500
ETOT 2 -21.535159270403 -8.29E-03 1.14E-04 4.01E-01 0.460
ETOT 3 -21.535564224176 -4.05E-04 8.67E-05 2.22E-02 0.480
ETOT 4 -21.535598097866 -3.39E-05 4.90E-06 6.80E-04 0.489
ETOT 5 -21.535601076096 -2.98E-06 2.65E-07 5.14E-06 0.493
ETOT 6 -21.535601083398 -7.30E-09 5.69E-09 1.06E-08 0.493
ETOT 7 -21.535601083418 -1.99E-11 1.32E-09 3.29E-11 0.493
ETOT 8 -21.535601083418 -6.39E-14 6.03E-11 1.39E-13 0.493
ETOT 9 -21.535601083418 -1.03E-13 1.50E-11 6.11E-16 0.493
ETOT 10 -21.535601083418 4.62E-14 9.66E-13 1.46E-18 0.493
At SCF step 10 max residual= 9.66E-13 < tolwfr= 1.00E-12 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.63054003E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.63054003E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.63054003E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.4000000, 2.4000000, 2.4000000, ]
- [ 2.4000000, -2.4000000, 2.4000000, ]
- [ 2.4000000, 2.4000000, -2.4000000, ]
lattice_lengths: [ 4.15692, 4.15692, 4.15692, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 5.5296000E+01
convergence: {deltae: 4.619E-14, res2: 1.463E-18, residm: 9.664E-13, diffor: null, }
etotal : -2.15356011E+01
entropy : 0.00000000E+00
fermie : 8.13384862E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.63054003E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.63054003E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.63054003E-02, ]
pressure_GPa: -2.2450E+03
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
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 3.262554 2.777995 6.040548 0.484559
---------------------------------------------------------------------
Sum: 3.262554 2.777995 6.040548 0.484559
Total magnetization (from the atomic spheres): 0.484559
Total magnetization (exact up - dn): 0.493492
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.428E-14; max= 96.635E-14
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= 4.800000000000 4.800000000000 4.800000000000 bohr
= 2.540050601232 2.540050601232 2.540050601232 angstroms
prteigrs : about to open file t13o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.08134 Average Vxc (hartree)= -0.63604
Magnetization (Bohr magneton)= 4.93492366E-01
Total spin up = 4.24674618E+00 Total spin down = 3.75325382E+00
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.27071 -0.27071 -0.27071 0.17686 0.25170 0.25170 0.40955 0.40955
0.40955 1.53709 1.53709 1.53709
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.25828 -0.25828 -0.25828 0.19032 0.26633 0.26633 0.42610 0.42610
0.42610 1.54157 1.54157 1.54157
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.63655534081368E+01
hartree : 4.51762189916631E-01
xc : -9.82957918571600E+00
Ewald energy : -2.42615563300643E+01
psp_core : 8.97467687928977E+00
local_psp : 1.28040535330982E+00
non_local_psp : -1.45148577828405E+01
internal : -2.15335954679678E+01
'-kT*entropy' : -2.00561544997134E-03
total_energy : -2.15356010834177E+01
total_energy_eV : -5.86013507736712E+02
band_energy : -1.75364677251943E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.63054003E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.63054003E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.63054003E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.2450E+03 GPa]
- sigma(1 1)= 2.24498201E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.24498201E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.24498201E+03 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 3, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 87, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -2.4000000 2.4000000 2.4000000 G(1)= 0.0000000 0.2083333 0.2083333
R(2)= 2.4000000 -2.4000000 2.4000000 G(2)= 0.2083333 0.0000000 0.2083333
R(3)= 2.4000000 2.4000000 -2.4000000 G(3)= 0.2083333 0.2083333 0.0000000
Unit cell volume ucvol= 5.5296000E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 10.000 => boxcut(ratio)= 2.02789
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 85.250 85.195
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 12, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -21.527286566319 -2.153E+01 3.226E-02 5.858E+00
ETOT 2 -21.535195880679 -7.909E-03 6.753E-03 3.569E-01
ETOT 3 -21.535570980062 -3.751E-04 2.758E-04 1.162E-02
ETOT 4 -21.535598477188 -2.750E-05 4.982E-06 5.853E-04
ETOT 5 -21.535601080955 -2.604E-06 5.979E-07 2.028E-06
ETOT 6 -21.535601083278 -2.323E-09 3.179E-08 8.612E-08
ETOT 7 -21.535601083414 -1.362E-10 6.686E-09 2.741E-09
ETOT 8 -21.535601083417 -2.998E-12 4.335E-10 1.916E-11
ETOT 9 -21.535601083417 1.421E-14 9.848E-11 1.843E-13
ETOT 10 -21.535601083417 0.000E+00 6.774E-12 8.949E-16
ETOT 11 -21.535601083417 2.842E-14 1.651E-12 4.564E-18
ETOT 12 -21.535601083417 3.553E-15 9.706E-13 1.688E-19
At SCF step 12 max residual= 9.71E-13 < tolwfr= 1.00E-12 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.63054159E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.63054159E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.63053792E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.4000000, 2.4000000, 2.4000000, ]
- [ 2.4000000, -2.4000000, 2.4000000, ]
- [ 2.4000000, 2.4000000, -2.4000000, ]
lattice_lengths: [ 4.15692, 4.15692, 4.15692, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 5.5296000E+01
convergence: {deltae: 3.553E-15, res2: 1.688E-19, residm: 9.706E-13, diffor: null, }
etotal : -2.15356011E+01
entropy : 0.00000000E+00
fermie : 8.13384901E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.63054159E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.63054159E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.63053792E-02, ]
pressure_GPa: -2.2450E+03
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
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. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.00000 6.040548 0.000000 0.000000 0.484559
---------------------------------------------------------------------
Total magnetization (spheres) 0.000000 0.000000 0.484559
Total magnetization (exact) 0.000000 0.000000 0.493492
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 42.574E-14; max= 97.057E-14
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= 4.800000000000 4.800000000000 4.800000000000 bohr
= 2.540050601232 2.540050601232 2.540050601232 angstroms
prteigrs : about to open file t13o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.08134 Average Vxc (hartree)= -0.63604
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 24, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.27071 -0.27071 -0.27071 -0.25828 -0.25828 -0.25828 0.17686 0.19032
0.25170 0.25170 0.26633 0.26633 0.40955 0.40955 0.40955 0.42610
0.42610 0.42610 1.53709 1.53709 1.53709 1.54157 1.54157 1.54157
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.63655536224832E+01
hartree : 4.51762173764709E-01
xc : -9.82957917110339E+00
Ewald energy : -2.42615563300643E+01
psp_core : 8.97467687928977E+00
local_psp : 1.28040535349704E+00
non_local_psp : -1.45148579953175E+01
internal : -2.15335954674505E+01
'-kT*entropy' : -2.00561596666121E-03
total_energy : -2.15356010834172E+01
total_energy_eV : -5.86013507736696E+02
band_energy : -1.75364678606429E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.63054159E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.63054159E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.63053792E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.2450E+03 GPa]
- sigma(1 1)= 2.24498247E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.24498247E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.24498139E+03 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 3, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 87, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -2.4000000 2.4000000 2.4000000 G(1)= 0.0000000 0.2083333 0.2083333
R(2)= 2.4000000 -2.4000000 2.4000000 G(2)= 0.2083333 0.0000000 0.2083333
R(3)= 2.4000000 2.4000000 -2.4000000 G(3)= 0.2083333 0.2083333 0.0000000
Unit cell volume ucvol= 5.5296000E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 10.000 => boxcut(ratio)= 2.02789
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 85.250 85.195
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 12, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -21.526837175200 -2.153E+01 4.543E-02 5.879E+00
ETOT 2 -21.535190687757 -8.354E-03 1.192E-02 3.663E-01
ETOT 3 -21.535571896205 -3.812E-04 3.076E-03 1.144E-02
ETOT 4 -21.535598595728 -2.670E-05 6.122E-04 5.608E-04
ETOT 5 -21.535601082555 -2.487E-06 7.239E-05 6.645E-07
ETOT 6 -21.535601083380 -8.245E-10 1.239E-05 2.955E-08
ETOT 7 -21.535601083416 -3.578E-11 1.460E-06 1.271E-09
ETOT 8 -21.535601083418 -1.858E-12 2.546E-07 4.497E-12
ETOT 9 -21.535601083418 -3.553E-15 3.023E-08 2.510E-13
ETOT 10 -21.535601083418 1.066E-14 5.315E-09 1.283E-15
ETOT 11 -21.535601083418 -1.776E-14 6.398E-10 4.527E-17
ETOT 12 -21.535601083418 3.553E-14 1.068E-10 1.082E-18
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.63053860E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.63054091E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.63054091E-02 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 12 was not enough SCF cycles to converge;
maximum residual= 1.068E-10 exceeds tolwfr= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.4000000, 2.4000000, 2.4000000, ]
- [ 2.4000000, -2.4000000, 2.4000000, ]
- [ 2.4000000, 2.4000000, -2.4000000, ]
lattice_lengths: [ 4.15692, 4.15692, 4.15692, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 5.5296000E+01
convergence: {deltae: 3.553E-14, res2: 1.082E-18, residm: 1.068E-10, diffor: null, }
etotal : -2.15356011E+01
entropy : 0.00000000E+00
fermie : 8.13384888E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.63053860E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.63054091E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.63054091E-02, ]
pressure_GPa: -2.2450E+03
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
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. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.00000 6.040548 0.484559 -0.000000 0.000000
---------------------------------------------------------------------
Total magnetization (spheres) 0.484559 -0.000000 0.000000
Total magnetization (exact) 0.493492 0.000000 0.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.722E-13; max= 10.676E-11
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 1.8779E-30; 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= 4.800000000000 4.800000000000 4.800000000000 bohr
= 2.540050601232 2.540050601232 2.540050601232 angstroms
prteigrs : about to open file t13o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.08134 Average Vxc (hartree)= -0.63604
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 24, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.27071 -0.27071 -0.27071 -0.25828 -0.25828 -0.25828 0.17686 0.19032
0.25170 0.25170 0.26633 0.26633 0.40955 0.40955 0.40955 0.42610
0.42610 0.42610 1.53709 1.53709 1.53709 1.54157 1.54157 1.54157
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.63655534571354E+01
hartree : 4.51762184332321E-01
xc : -9.82957917966356E+00
Ewald energy : -2.42615563300643E+01
psp_core : 8.97467687928977E+00
local_psp : 1.28040535331694E+00
non_local_psp : -1.45148578320472E+01
internal : -2.15335954677006E+01
'-kT*entropy' : -2.00561571697402E-03
total_energy : -2.15356010834176E+01
total_energy_eV : -5.86013507736708E+02
band_energy : -1.75364677653904E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.63053860E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.63054091E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.63054091E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.2450E+03 GPa]
- sigma(1 1)= 2.24498159E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.24498227E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.24498227E+03 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 1, nkpt: 3, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 87, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -2.4000000 2.4000000 2.4000000 G(1)= 0.0000000 0.2083333 0.2083333
R(2)= 2.4000000 -2.4000000 2.4000000 G(2)= 0.2083333 0.0000000 0.2083333
R(3)= 2.4000000 2.4000000 -2.4000000 G(3)= 0.2083333 0.2083333 0.0000000
Unit cell volume ucvol= 5.5296000E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 10.000 => boxcut(ratio)= 2.02789
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 85.250 85.195
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 12, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -21.526658791774 -2.153E+01 3.179E-02 5.922E+00
ETOT 2 -21.535167999180 -8.509E-03 1.744E-03 3.897E-01
ETOT 3 -21.535572009786 -4.040E-04 2.915E-04 1.136E-02
ETOT 4 -21.535598611479 -2.660E-05 5.899E-06 5.591E-04
ETOT 5 -21.535601082154 -2.471E-06 8.282E-07 9.125E-07
ETOT 6 -21.535601083361 -1.207E-09 4.808E-08 4.223E-08
ETOT 7 -21.535601083415 -5.422E-11 7.802E-09 1.636E-09
ETOT 8 -21.535601083418 -2.196E-12 5.535E-10 2.709E-12
ETOT 9 -21.535601083418 2.842E-14 1.202E-10 8.235E-14
ETOT 10 -21.535601083418 1.421E-14 8.152E-12 9.732E-16
ETOT 11 -21.535601083418 -4.263E-14 1.786E-12 3.553E-17
ETOT 12 -21.535601083418 4.974E-14 9.105E-13 5.692E-19
At SCF step 12 max residual= 9.10E-13 < tolwfr= 1.00E-12 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.63053939E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.63054200E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.63053939E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.4000000, 2.4000000, 2.4000000, ]
- [ 2.4000000, -2.4000000, 2.4000000, ]
- [ 2.4000000, 2.4000000, -2.4000000, ]
lattice_lengths: [ 4.15692, 4.15692, 4.15692, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 5.5296000E+01
convergence: {deltae: 4.974E-14, res2: 5.692E-19, residm: 9.105E-13, diffor: null, }
etotal : -2.15356011E+01
entropy : 0.00000000E+00
fermie : 8.13384887E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.63053939E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.63054200E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.63053939E-02, ]
pressure_GPa: -2.2450E+03
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
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. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.00000 6.040548 -0.000000 0.484559 0.000000
---------------------------------------------------------------------
Total magnetization (spheres) -0.000000 0.484559 0.000000
Total magnetization (exact) -0.000000 0.493492 0.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.424E-14; max= 91.046E-14
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= 4.800000000000 4.800000000000 4.800000000000 bohr
= 2.540050601232 2.540050601232 2.540050601232 angstroms
prteigrs : about to open file t13o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.08134 Average Vxc (hartree)= -0.63604
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 24, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.27071 -0.27071 -0.27071 -0.25828 -0.25828 -0.25828 0.17686 0.19032
0.25170 0.25170 0.26633 0.26633 0.40955 0.40955 0.40955 0.42610
0.42610 0.42610 1.53709 1.53709 1.53709 1.54157 1.54157 1.54157
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.63655535763062E+01
hartree : 4.51762176006782E-01
xc : -9.82957917349449E+00
Ewald energy : -2.42615563300643E+01
psp_core : 8.97467687928977E+00
local_psp : 1.28040535236614E+00
non_local_psp : -1.45148579479865E+01
internal : -2.15335954675765E+01
'-kT*entropy' : -2.00561584107763E-03
total_energy : -2.15356010834175E+01
total_energy_eV : -5.86013507736706E+02
band_energy : -1.75364678435538E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.63053939E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.63054200E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.63053939E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.2450E+03 GPa]
- sigma(1 1)= 2.24498182E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.24498259E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.24498182E+03 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 1, nkpt: 3, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 87, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -2.4000000 2.4000000 2.4000000 G(1)= 0.0000000 0.2083333 0.2083333
R(2)= 2.4000000 -2.4000000 2.4000000 G(2)= 0.2083333 0.0000000 0.2083333
R(3)= 2.4000000 2.4000000 -2.4000000 G(3)= 0.2083333 0.2083333 0.0000000
Unit cell volume ucvol= 5.5296000E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 10.000 => boxcut(ratio)= 2.02789
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 85.250 85.195
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 12, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -21.527913992699 -2.153E+01 3.755E-02 5.913E+00
ETOT 2 -21.535176612552 -7.263E-03 6.467E-03 3.819E-01
ETOT 3 -21.535572540925 -3.959E-04 1.617E-03 1.131E-02
ETOT 4 -21.535598674922 -2.613E-05 2.127E-04 5.461E-04
ETOT 5 -21.535601082626 -2.408E-06 3.665E-05 5.751E-07
ETOT 6 -21.535601083384 -7.572E-10 4.427E-06 1.594E-08
ETOT 7 -21.535601083415 -3.118E-11 7.774E-07 3.746E-10
ETOT 8 -21.535601083417 -2.153E-12 9.700E-08 5.737E-11
ETOT 9 -21.535601083418 -5.507E-13 1.690E-08 3.159E-12
ETOT 10 -21.535601083418 -7.105E-14 2.145E-09 2.080E-14
ETOT 11 -21.535601083418 1.066E-14 3.737E-10 1.900E-16
ETOT 12 -21.535601083418 0.000E+00 4.643E-11 6.834E-18
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.63054038E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.63054038E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.63053946E-02 sigma(2 1)= -2.25703681E-09
scprqt: WARNING -
nstep= 12 was not enough SCF cycles to converge;
maximum residual= 4.643E-11 exceeds tolwfr= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.4000000, 2.4000000, 2.4000000, ]
- [ 2.4000000, -2.4000000, 2.4000000, ]
- [ 2.4000000, 2.4000000, -2.4000000, ]
lattice_lengths: [ 4.15692, 4.15692, 4.15692, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 5.5296000E+01
convergence: {deltae: 0.000E+00, res2: 6.834E-18, residm: 4.643E-11, diffor: null, }
etotal : -2.15356011E+01
entropy : 0.00000000E+00
fermie : 8.13384865E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.63054038E-02, -2.25703681E-09, 0.00000000E+00, ]
- [ -2.25703681E-09, 7.63054038E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.63053946E-02, ]
pressure_GPa: -2.2450E+03
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
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. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.00000 6.040548 0.342635 0.342635 -0.000000
---------------------------------------------------------------------
Total magnetization (spheres) 0.342635 0.342635 -0.000000
Total magnetization (exact) 0.348952 0.348952 -0.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 93.456E-14; max= 46.433E-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= 4.800000000000 4.800000000000 4.800000000000 bohr
= 2.540050601232 2.540050601232 2.540050601232 angstroms
prteigrs : about to open file t13o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.08134 Average Vxc (hartree)= -0.63604
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 24, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.27071 -0.27071 -0.27071 -0.25828 -0.25828 -0.25828 0.17686 0.19032
0.25170 0.25170 0.26633 0.26633 0.40955 0.40955 0.40955 0.42610
0.42610 0.42610 1.53709 1.53709 1.53709 1.54157 1.54157 1.54157
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.63655533810208E+01
hartree : 4.51762190249928E-01
xc : -9.82957918539907E+00
Ewald energy : -2.42615563300643E+01
psp_core : 8.97467687928977E+00
local_psp : 1.28040535079765E+00
non_local_psp : -1.45148577538493E+01
internal : -2.15335954679545E+01
'-kT*entropy' : -2.00561546309526E-03
total_energy : -2.15356010834176E+01
total_energy_eV : -5.86013507736708E+02
band_energy : -1.75364677208565E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.63054038E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.63054038E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.63053946E-02 sigma(2 1)= -2.25703681E-09
-Cartesian components of stress tensor (GPa) [Pressure= -2.2450E+03 GPa]
- sigma(1 1)= 2.24498211E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.24498211E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.24498184E+03 sigma(2 1)= -6.64043043E-05
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 4.8000000000E+00 4.8000000000E+00 4.8000000000E+00 Bohr
amu 5.58470000E+01
bs_loband1 0 0
bs_loband2 0
bs_loband3 0
bs_loband4 0
bs_loband5 0
ecut 1.00000000E+01 Hartree
etotal1 -2.1535601083E+01
etotal2 -2.1535601083E+01
etotal3 -2.1535601083E+01
etotal4 -2.1535601083E+01
etotal5 -2.1535601083E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart5 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
jdtset 1 2 3 4 5
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt3 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt4 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt5 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kptopt 4
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 8.31384388E+00
P mkmem1 2
P mkmem2 3
P mkmem3 3
P mkmem4 3
P mkmem5 3
natom 1
nband1 12
nband2 24
nband3 24
nband4 24
nband5 24
ndtset 5
ngfft 12 12 12
nkpt1 2
nkpt2 3
nkpt3 3
nkpt4 3
nkpt5 3
nspden1 2
nspden2 4
nspden3 4
nspden4 4
nspden5 4
nspinor1 1
nspinor2 2
nspinor3 2
nspinor4 2
nspinor5 2
nsppol1 2
nsppol2 1
nsppol3 1
nsppol4 1
nsppol5 1
nstep 12
nsym1 48
nsym2 16
nsym3 16
nsym4 16
nsym5 8
ntypat 1
occ1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.662328 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.004338 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.662329 0.004338 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.662327 0.004338 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ3 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.662328 0.004338 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.662329 0.004338 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ4 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.662328 0.004338 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.662329 0.004338 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ5 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.662328 0.004338 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.662328 0.004338 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
ptgroupma1 0
ptgroupma2 26
ptgroupma3 26
ptgroupma4 26
ptgroupma5 11
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
so_psp 0
spgroup1 229
spgroup2 139
spgroup3 139
spgroup4 139
spgroup5 69
spinat1 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
spinat2 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
spinat3 4.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat4 0.0000000000E+00 4.0000000000E+00 0.0000000000E+00
spinat5 2.8284271247E+00 2.8284271247E+00 0.0000000000E+00
strten1 7.6305400310E-02 7.6305400310E-02 7.6305400310E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 7.6305415947E-02 7.6305415947E-02 7.6305379187E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 7.6305386003E-02 7.6305409144E-02 7.6305409144E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 7.6305393948E-02 7.6305419995E-02 7.6305393948E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 7.6305403779E-02 7.6305403779E-02 7.6305394586E-02
0.0000000000E+00 0.0000000000E+00 -2.2570368068E-09
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm2 1 -1 -1 1 1 -1 -1 1 1 -1
-1 1 1 -1 -1 1
symafm3 1 -1 1 -1 -1 1 -1 1 1 -1
1 -1 -1 1 -1 1
symafm4 1 -1 -1 1 -1 1 1 -1 1 -1
-1 1 -1 1 1 -1
symafm5 1 -1 -1 1 1 -1 -1 1
symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 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 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
symrel4 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 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
symrel5 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tolwfr 1.00000000E-12
typat 1
wtk1 0.25000 0.75000
wtk2 0.25000 0.50000 0.25000
wtk3 0.25000 0.25000 0.50000
wtk4 0.25000 0.50000 0.25000
wtk5 0.25000 0.50000 0.25000
znucl 26.00000
================================================================================
- 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] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 4.3 wall= 4.3
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 18 COMMENTs to log file.
+Overall time at end (sec) : cpu= 4.3 wall= 4.3
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