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.Version 10.2.4.2 of ABINIT, released Nov 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 19 Nov 2024.
- ( at 18h43 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/TestBot_MPI1/v7_t05/t05.abi
- output file -> t05.abo
- root for input files -> t05i
- root for output files -> t05o
DATASET 1 : 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 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 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 = 14 mffmem = 1 mkmem = 4
mpw = 164 nfft = 4096 nkpt = 4
================================================================================
P This job should need less than 4.870 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.142 Mbytes ; DEN or POT disk file : 0.033 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 = 16 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 = 14 mffmem = 1 mkmem = 4
mpw = 164 nfft = 4096 nkpt = 4
================================================================================
P This job should need less than 4.870 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.142 Mbytes ; DEN or POT disk file : 0.033 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 = 16 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 = 14 mffmem = 1 mkmem = 4
mpw = 164 nfft = 4096 nkpt = 4
================================================================================
P This job should need less than 4.870 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.142 Mbytes ; DEN or POT disk file : 0.033 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 = 16 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 = 14 mffmem = 1 mkmem = 4
mpw = 164 nfft = 4096 nkpt = 4
================================================================================
P This job should need less than 4.870 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.142 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 5 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 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 = 6 mffmem = 1 mkmem = 3
mpw = 82 nfft = 4096 nkpt = 3
================================================================================
P This job should need less than 3.224 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.047 Mbytes ; DEN or POT disk file : 0.065 Mbytes.
================================================================================
DATASET 6 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 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 = 6 mffmem = 1 mkmem = 3
mpw = 82 nfft = 4096 nkpt = 3
================================================================================
P This job should need less than 3.224 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.047 Mbytes ; DEN or POT disk file : 0.065 Mbytes.
================================================================================
DATASET 7 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 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 = 6 mffmem = 1 mkmem = 3
mpw = 82 nfft = 4096 nkpt = 3
================================================================================
P This job should need less than 3.224 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.047 Mbytes ; DEN or POT disk file : 0.065 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 5.3280000000E+00 5.3280000000E+00 5.3280000000E+00 Bohr
amu 5.58470000E+01
bs_loband1 0
bs_loband2 0
bs_loband3 0
bs_loband4 0
bs_loband5 0 0
bs_loband6 0 0
bs_loband7 0 0
ecut 1.20000000E+01 Hartree
- fftalg 512
getwfk1 -1
getwfk2 -1
getwfk3 -1
getwfk4 -1
getwfk5 0
getwfk6 0
getwfk7 0
istwfk1 1 1 1 1
istwfk2 1 1 1 1
istwfk3 1 1 1 1
istwfk4 1 1 1 1
istwfk5 2 3 9
istwfk6 2 3 9
istwfk7 2 3 9
jdtset 1 2 3 4 5 6 7
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptopt 4
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 9.22836670E+00
magcon_lambda1 5.0000000000E-02
magcon_lambda2 5.0000000000E-02
magcon_lambda3 5.0000000000E-02
magcon_lambda4 1.0000000000E-02
magcon_lambda5 5.0000000000E-02
magcon_lambda6 5.0000000000E-02
magcon_lambda7 5.0000000000E-02
magconon1 0
magconon2 1
magconon3 1
magconon4 2
magconon5 0
magconon6 1
magconon7 2
P mkmem1 4
P mkmem2 4
P mkmem3 4
P mkmem4 4
P mkmem5 3
P mkmem6 3
P mkmem7 3
natom 1
nband1 14
nband2 14
nband3 14
nband4 14
nband5 6
nband6 6
nband7 6
ndtset 7
ngfft 16 16 16
nkpt1 4
nkpt2 4
nkpt3 4
nkpt4 4
nkpt5 3
nkpt6 3
nkpt7 3
nspden1 4
nspden2 4
nspden3 4
nspden4 4
nspden5 2
nspden6 2
nspden7 2
nspinor1 2
nspinor2 2
nspinor3 2
nspinor4 2
nspinor5 1
nspinor6 1
nspinor7 1
nsppol1 1
nsppol2 1
nsppol3 1
nsppol4 1
nsppol5 2
nsppol6 2
nsppol7 2
nstep1 40
nstep2 40
nstep3 51
nstep4 10
nstep5 40
nstep6 24
nstep7 18
nsym1 16
nsym2 16
nsym3 16
nsym4 16
nsym5 48
nsym6 48
nsym7 48
ntypat 1
occ1 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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
occ5 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
occ6 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
occ7 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
occopt 7
prtpot 1
prtvol1 2
prtvol2 2
prtvol3 1
prtvol4 1
prtvol5 2
prtvol6 2
prtvol7 2
prt1dm 1
ptgroupma1 26
ptgroupma2 26
ptgroupma3 26
ptgroupma4 26
ptgroupma5 0
ptgroupma6 0
ptgroupma7 0
ratsm 5.00000000E-02 Bohr
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
so_psp 0
spgroup1 139
spgroup2 139
spgroup3 139
spgroup4 139
spgroup5 229
spgroup6 229
spgroup7 229
spinat1 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
spinat2 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
spinat3 0.0000000000E+00 3.0000000000E+00 0.0000000000E+00
spinat4 0.0000000000E+00 1.5000000000E+00 0.0000000000E+00
spinat5 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
spinat6 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
spinat7 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
symafm1 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 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm6 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm7 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
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
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 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
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
-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
symrel6 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
symrel7 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
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
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
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons7 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
toldfe1 1.00000000E-10 Hartree
toldfe2 1.00000000E-10 Hartree
toldfe3 1.00000000E-14 Hartree
toldfe4 1.00000000E-14 Hartree
toldfe5 1.00000000E-10 Hartree
toldfe6 1.00000000E-10 Hartree
toldfe7 1.00000000E-10 Hartree
typat 1
wtk1 0.12500 0.50000 0.25000 0.12500
wtk2 0.12500 0.50000 0.25000 0.12500
wtk3 0.12500 0.50000 0.25000 0.12500
wtk4 0.12500 0.50000 0.25000 0.12500
wtk5 0.12500 0.75000 0.12500
wtk6 0.12500 0.75000 0.12500
wtk7 0.12500 0.75000 0.12500
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.
chkinp: Checking input parameters for consistency, jdtset= 6.
chkinp: Checking input parameters for consistency, jdtset= 7.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 4, mband: 14, nsppol: 1, nspinor: 2, nspden: 4, mpw: 164, }
cutoff_energies: {ecut: 12.0, 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)= -2.6640000 2.6640000 2.6640000 G(1)= 0.0000000 0.1876877 0.1876877
R(2)= 2.6640000 -2.6640000 2.6640000 G(2)= 0.1876877 0.0000000 0.1876877
R(3)= 2.6640000 2.6640000 -2.6640000 G(3)= 0.1876877 0.1876877 0.0000000
Unit cell volume ucvol= 7.5624524E+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= 16 16 16
ecut(hartree)= 12.000 => boxcut(ratio)= 2.23233
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 14.949951 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/PseudosTM_pwteter/26fe.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/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)
--------------------------------------------------------------------------------
P newkpt: treating 14 bands with npw= 141 for ikpt= 1 by node 0
P newkpt: treating 14 bands with npw= 150 for ikpt= 2 by node 0
P newkpt: treating 14 bands with npw= 150 for ikpt= 3 by node 0
P newkpt: treating 14 bands with npw= 164 for ikpt= 4 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 150.625 150.514
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -22.529494834903 -2.253E+01 1.687E-01 2.635E+02
ETOT 2 -22.748847563915 -2.194E-01 3.699E-02 7.032E+01
ETOT 3 -22.787878856667 -3.903E-02 2.000E-01 1.463E+00
ETOT 4 -22.788977572853 -1.099E-03 2.155E-03 1.174E-02
ETOT 5 -22.789015580750 -3.801E-05 3.005E-03 3.373E-03
ETOT 6 -22.789021864949 -6.284E-06 3.505E-05 3.970E-04
ETOT 7 -22.789022583756 -7.188E-07 3.571E-06 1.686E-05
ETOT 8 -22.789022607546 -2.379E-08 1.961E-05 7.434E-08
ETOT 9 -22.789022608710 -1.164E-09 3.257E-07 8.376E-09
ETOT 10 -22.789022608832 -1.225E-10 1.605E-06 1.959E-10
ETOT 11 -22.789022608840 -8.093E-12 1.417E-07 3.100E-12
ETOT 12 -22.789022608841 -6.324E-13 1.405E-07 7.579E-14
At SCF step 12, etot is converged :
for the second time, diff in etot= 6.324E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.05436206E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.05436206E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.05436213E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.6640000, 2.6640000, 2.6640000, ]
- [ 2.6640000, -2.6640000, 2.6640000, ]
- [ 2.6640000, 2.6640000, -2.6640000, ]
lattice_lengths: [ 4.61418, 4.61418, 4.61418, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.5624524E+01
convergence: {deltae: -6.324E-13, res2: 7.579E-14, residm: 1.405E-07, diffor: null, }
etotal : -2.27890226E+01
entropy : 0.00000000E+00
fermie : -1.05563199E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.05436206E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.05436206E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.05436213E-02, ]
pressure_GPa: -1.7813E+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, }
...
io1dm : about to open file t05o_DS1_1DM
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0500. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.00000 5.503780 0.000000 0.000000 0.477948
---------------------------------------------------------------------
Total magnetization (spheres) 0.000000 0.000000 0.477948
Total magnetization (exact) 0.000000 0.000000 0.494847
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 43.721E-10; max= 14.052E-08
0.0000 0.0000 0.0000 1 9.41183E-08 kpt; spin; max resid(k); each band:
1.04E-16 6.20E-17 8.81E-17 8.78E-17 4.83E-18 8.41E-17 8.41E-17 4.77E-18
8.33E-17 7.39E-17 7.38E-17 4.06E-17 1.01E-08 9.41E-08
0.5000 0.0000 0.0000 1 3.42250E-16 kpt; spin; max resid(k); each band:
1.94E-16 1.04E-16 5.27E-17 9.69E-17 1.00E-17 1.00E-17 3.42E-16 1.86E-16
2.92E-16 2.03E-16 6.59E-17 1.55E-16 3.06E-16 1.38E-16
0.5000 0.5000 0.0000 1 2.64210E-16 kpt; spin; max resid(k); each band:
2.64E-16 2.05E-16 9.36E-17 9.36E-17 3.06E-19 3.12E-19 9.15E-17 9.15E-17
1.66E-16 7.75E-17 1.04E-16 1.25E-16 1.38E-16 1.25E-16
0.5000 0.5000 0.5000 1 1.40522E-07 kpt; spin; max resid(k); each band:
4.26E-17 8.28E-17 8.17E-17 3.91E-17 3.21E-13 1.93E-13 2.74E-13 1.16E-12
1.83E-12 1.61E-16 5.26E-12 6.72E-11 1.41E-07 7.32E-17
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.328000000000 5.328000000000 5.328000000000 bohr
= 2.819456167368 2.819456167368 2.819456167368 angstroms
prteigrs : about to open file t05o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.10556 Average Vxc (hartree)= -0.54837
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 14, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.60517 -0.60023 -0.17561 -0.17561 -0.17561 -0.15736 -0.15736 -0.15736
-0.00853 -0.00853 0.00954 0.00954 0.72641 0.72642
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 14, wtk= 0.50000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-0.36198 -0.35191 -0.31416 -0.29688 -0.26522 -0.26078 -0.15891 -0.13924
-0.10257 -0.08388 0.06471 0.08595 0.11752 0.13411
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.33607 0.00108 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 14, wtk= 0.25000, kpt= 0.5000 0.5000 0.0000 (reduced coord)
-0.36198 -0.35191 -0.31416 -0.29688 -0.26522 -0.26078 -0.15891 -0.13924
-0.10257 -0.08388 0.06471 0.08595 0.11752 0.13411
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.33607 0.00108 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 14, wtk= 0.12500, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.39249 -0.39249 -0.37822 -0.37822 -0.10837 -0.10837 -0.10837 -0.08720
-0.08720 -0.08720 0.07350 0.07350 0.07350 0.07922
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 0.65433 0.65433 0.65433 0.00471
0.00471 0.00471 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 5.0277E-01 at reduced coord. 0.8125 0.8125 0.0000
)Next maximum= 5.0277E-01 at reduced coord. 0.1875 0.1875 0.0000
) Minimum= 1.7922E-03 at reduced coord. 0.0000 0.0000 0.0000
)Next minimum= 2.1181E-02 at reduced coord. 0.0625 0.0000 0.0000
Integrated= 8.0000E+00
x component of magnetization [el/Bohr^3]
) Maximum= 0.0000E+00 at reduced coord. 0.9375 0.9375 0.9375
)Next maximum= 0.0000E+00 at reduced coord. 0.8750 0.9375 0.9375
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next minimum= 0.0000E+00 at reduced coord. 0.0625 0.0000 0.0000
Integrated= 0.0000E+00
y component of magnetization [el/Bohr^3]
) Maximum= 0.0000E+00 at reduced coord. 0.9375 0.9375 0.9375
)Next maximum= 0.0000E+00 at reduced coord. 0.8750 0.9375 0.9375
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next minimum= 0.0000E+00 at reduced coord. 0.0625 0.0000 0.0000
Integrated= 0.0000E+00
z component of magnetization [el/Bohr^3]
) Maximum= 4.8254E-02 at reduced coord. 0.8750 0.8750 0.7500
)Next maximum= 4.8254E-02 at reduced coord. 0.1250 0.1250 0.2500
) Minimum= -3.4936E-04 at reduced coord. 0.7500 0.2500 0.5000
)Next minimum= -3.4936E-04 at reduced coord. 0.2500 0.7500 0.5000
Integrated= 4.9485E-01
Magnetization (absolute value) [el/Bohr^3]
) Maximum= 4.8254E-02 at reduced coord. 0.8750 0.8750 0.7500
)Next maximum= 4.8254E-02 at reduced coord. 0.1250 0.1250 0.2500
) Minimum= 5.7872E-06 at reduced coord. 0.7500 0.1875 0.4375
)Next minimum= 5.7872E-06 at reduced coord. 0.6875 0.2500 0.4375
Integrated= 4.9572E-01
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 1.3197E-01 at reduced coord. 0.8750 0.8750 0.8750
)Next maximum= 1.3197E-01 at reduced coord. 0.0000 0.0000 0.8750
) Minimum= 1.1410E-04 at reduced coord. 0.7500 0.1875 0.4375
)Next minimum= 1.1410E-04 at reduced coord. 0.6875 0.2500 0.4375
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.92896105363962E+01
hartree : 1.24905308500196E+00
xc : -9.88658158422812E+00
Ewald energy : -2.18572579550090E+01
psp_core : 6.56220638409759E+00
local_psp : 1.46559067791624E+00
non_local_psp : -1.96086760319771E+01
internal : -2.27860548878022E+01
'-kT*entropy' : -2.96772103891117E-03
total_energy : -2.27890226088411E+01
total_energy_eV : -6.20120842003394E+02
band_energy : -2.13270984542803E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.05436206E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.05436206E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.05436213E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.7813E+03 GPa]
- sigma(1 1)= 1.78125452E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.78125452E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.78125454E+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: 4, mband: 14, nsppol: 1, nspinor: 2, nspden: 4, mpw: 164, }
cutoff_energies: {ecut: 12.0, 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, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
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)= -2.6640000 2.6640000 2.6640000 G(1)= 0.0000000 0.1876877 0.1876877
R(2)= 2.6640000 -2.6640000 2.6640000 G(2)= 0.1876877 0.0000000 0.1876877
R(3)= 2.6640000 2.6640000 -2.6640000 G(3)= 0.1876877 0.1876877 0.0000000
Unit cell volume ucvol= 7.5624524E+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= 16 16 16
ecut(hartree)= 12.000 => boxcut(ratio)= 2.23233
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 14.949951 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t05o_DS1_WFK
P newkpt: treating 14 bands with npw= 141 for ikpt= 1 by node 0
P newkpt: treating 14 bands with npw= 150 for ikpt= 2 by node 0
P newkpt: treating 14 bands with npw= 150 for ikpt= 3 by node 0
P newkpt: treating 14 bands with npw= 164 for ikpt= 4 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 150.625 150.514
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -22.789022608841 -2.279E+01 6.917E-08 1.415E-14
ETOT 2 -22.789022608841 -1.492E-13 5.338E-08 9.797E-15
ETOT 3 -22.789022608841 -5.684E-14 6.614E-08 5.942E-16
At SCF step 3, etot is converged :
for the second time, diff in etot= 5.684E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.05436207E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.05436207E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.05436208E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.6640000, 2.6640000, 2.6640000, ]
- [ 2.6640000, -2.6640000, 2.6640000, ]
- [ 2.6640000, 2.6640000, -2.6640000, ]
lattice_lengths: [ 4.61418, 4.61418, 4.61418, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.5624524E+01
convergence: {deltae: -5.684E-14, res2: 5.942E-16, residm: 6.614E-08, diffor: null, }
etotal : -2.27890226E+01
entropy : 0.00000000E+00
fermie : -1.05563201E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.05436207E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.05436207E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.05436208E-02, ]
pressure_GPa: -1.7813E+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, }
...
io1dm : about to open file t05o_DS2_1DM
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0500. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.00000 5.503780 0.000000 0.000000 0.477948
---------------------------------------------------------------------
Total magnetization (spheres) 0.000000 0.000000 0.477948
Total magnetization (exact) 0.000000 0.000000 0.494847
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.227E-10; max= 66.135E-09
0.0000 0.0000 0.0000 1 6.61354E-08 kpt; spin; max resid(k); each band:
2.06E-19 1.01E-19 7.65E-21 7.70E-21 1.49E-21 7.60E-21 7.64E-21 1.53E-21
2.09E-19 6.67E-21 6.66E-21 1.00E-19 7.91E-09 6.61E-08
0.5000 0.0000 0.0000 1 6.84401E-19 kpt; spin; max resid(k); each band:
9.34E-20 5.70E-20 9.11E-20 1.80E-19 1.32E-21 9.70E-22 6.84E-19 2.10E-19
4.97E-19 1.37E-19 9.19E-20 1.81E-19 2.92E-19 1.29E-19
0.5000 0.5000 0.0000 1 3.64510E-19 kpt; spin; max resid(k); each band:
3.65E-19 2.61E-19 7.75E-21 8.62E-21 1.74E-22 1.11E-22 8.45E-21 8.24E-21
3.05E-19 1.59E-19 7.91E-21 7.89E-21 8.27E-20 1.05E-19
0.5000 0.5000 0.5000 1 1.97064E-11 kpt; spin; max resid(k); each band:
4.42E-21 1.11E-20 7.12E-21 2.76E-21 4.41E-18 8.37E-19 2.70E-18 5.23E-17
5.84E-17 7.52E-20 2.50E-13 4.58E-12 1.97E-11 2.20E-20
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.328000000000 5.328000000000 5.328000000000 bohr
= 2.819456167368 2.819456167368 2.819456167368 angstroms
prteigrs : about to open file t05o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.10556 Average Vxc (hartree)= -0.54837
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 14, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.60517 -0.60023 -0.17561 -0.17561 -0.17561 -0.15736 -0.15736 -0.15736
-0.00853 -0.00853 0.00954 0.00954 0.72641 0.72642
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 14, wtk= 0.50000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-0.36198 -0.35191 -0.31416 -0.29688 -0.26522 -0.26078 -0.15891 -0.13924
-0.10257 -0.08388 0.06471 0.08595 0.11752 0.13411
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.33607 0.00108 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 14, wtk= 0.25000, kpt= 0.5000 0.5000 0.0000 (reduced coord)
-0.36198 -0.35191 -0.31416 -0.29688 -0.26522 -0.26078 -0.15891 -0.13924
-0.10257 -0.08388 0.06471 0.08595 0.11752 0.13411
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.33607 0.00108 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 14, wtk= 0.12500, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.39249 -0.39249 -0.37822 -0.37822 -0.10837 -0.10837 -0.10837 -0.08720
-0.08720 -0.08720 0.07350 0.07350 0.07350 0.07922
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 0.65433 0.65433 0.65433 0.00471
0.00471 0.00471 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 5.0277E-01 at reduced coord. 0.0000 0.8125 0.8125
)Next maximum= 5.0277E-01 at reduced coord. 0.8125 0.0000 0.8125
) Minimum= 1.7922E-03 at reduced coord. 0.0000 0.0000 0.0000
)Next minimum= 2.1181E-02 at reduced coord. 0.0625 0.0000 0.0000
Integrated= 8.0000E+00
x component of magnetization [el/Bohr^3]
) Maximum= 0.0000E+00 at reduced coord. 0.9375 0.9375 0.9375
)Next maximum= 0.0000E+00 at reduced coord. 0.8750 0.9375 0.9375
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next minimum= 0.0000E+00 at reduced coord. 0.0625 0.0000 0.0000
Integrated= 0.0000E+00
y component of magnetization [el/Bohr^3]
) Maximum= 0.0000E+00 at reduced coord. 0.9375 0.9375 0.9375
)Next maximum= 0.0000E+00 at reduced coord. 0.8750 0.9375 0.9375
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next minimum= 0.0000E+00 at reduced coord. 0.0625 0.0000 0.0000
Integrated= 0.0000E+00
z component of magnetization [el/Bohr^3]
) Maximum= 4.8254E-02 at reduced coord. 0.8750 0.8750 0.7500
)Next maximum= 4.8254E-02 at reduced coord. 0.1250 0.1250 0.2500
) Minimum= -3.4936E-04 at reduced coord. 0.7500 0.2500 0.5000
)Next minimum= -3.4936E-04 at reduced coord. 0.2500 0.7500 0.5000
Integrated= 4.9485E-01
Magnetization (absolute value) [el/Bohr^3]
) Maximum= 4.8254E-02 at reduced coord. 0.8750 0.8750 0.7500
)Next maximum= 4.8254E-02 at reduced coord. 0.1250 0.1250 0.2500
) Minimum= 5.7873E-06 at reduced coord. 0.7500 0.1875 0.4375
)Next minimum= 5.7873E-06 at reduced coord. 0.6875 0.2500 0.4375
Integrated= 4.9572E-01
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 1.3197E-01 at reduced coord. 0.8750 0.8750 0.8750
)Next maximum= 1.3197E-01 at reduced coord. 0.0000 0.0000 0.8750
) Minimum= 1.1410E-04 at reduced coord. 0.7500 0.1875 0.4375
)Next minimum= 1.1410E-04 at reduced coord. 0.6875 0.2500 0.4375
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.92896105474635E+01
hartree : 1.24905308639105E+00
xc : -9.88658158515648E+00
Ewald energy : -2.18572579550090E+01
psp_core : 6.56220638409759E+00
local_psp : 1.46559067947541E+00
non_local_psp : -1.96086760450264E+01
internal : -2.27860548877643E+01
'-kT*entropy' : -2.96772107704806E-03
total_energy : -2.27890226088413E+01
total_energy_eV : -6.20120842003400E+02
band_energy : -2.13270984983177E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.05436207E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.05436207E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.05436208E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.7813E+03 GPa]
- sigma(1 1)= 1.78125452E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.78125452E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.78125452E+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: 4, mband: 14, nsppol: 1, nspinor: 2, nspden: 4, mpw: 164, }
cutoff_energies: {ecut: 12.0, 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, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
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)= -2.6640000 2.6640000 2.6640000 G(1)= 0.0000000 0.1876877 0.1876877
R(2)= 2.6640000 -2.6640000 2.6640000 G(2)= 0.1876877 0.0000000 0.1876877
R(3)= 2.6640000 2.6640000 -2.6640000 G(3)= 0.1876877 0.1876877 0.0000000
Unit cell volume ucvol= 7.5624524E+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= 16 16 16
ecut(hartree)= 12.000 => boxcut(ratio)= 2.23233
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 14.949951 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t05o_DS2_WFK
- newkpt: read input wf with ikpt,npw= 1 141, make ikpt,npw= 1 141
- newkpt: read input wf with ikpt,npw= 2 150, make ikpt,npw= 2 150
- newkpt: read input wf with ikpt,npw= 1 141, make ikpt,npw= 3 150
- newkpt: read input wf with ikpt,npw= 4 164, make ikpt,npw= 4 164
_setup2: Arith. and geom. avg. npw (full set) are 150.625 150.514
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 51, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -22.780366659679 -2.278E+01 1.372E-02 7.494E+00
ETOT 2 -22.784991785684 -4.625E-03 2.616E-03 2.464E+00
ETOT 3 -22.787699548127 -2.708E-03 8.858E-05 2.925E-01
ETOT 4 -22.788188137391 -4.886E-04 7.900E-06 4.245E-04
ETOT 5 -22.788189124193 -9.868E-07 6.422E-08 3.754E-05
ETOT 6 -22.788189252928 -1.287E-07 6.653E-09 2.388E-06
ETOT 7 -22.788189268714 -1.579E-08 1.802E-09 4.000E-07
ETOT 8 -22.788189289790 -2.108E-08 2.229E-09 7.665E-07
ETOT 9 -22.788189279301 1.049E-08 1.782E-08 1.514E-06
ETOT 10 -22.788189398126 -1.188E-07 1.374E-09 2.122E-06
ETOT 11 -22.788189394837 3.289E-09 1.131E-05 6.882E-06
ETOT 12 -22.788189795743 -4.009E-07 1.369E-07 1.086E-05
ETOT 13 -22.788191525479 -1.730E-06 1.217E-05 4.156E-05
ETOT 14 -22.788191306661 2.188E-07 7.653E-07 1.105E-04
ETOT 15 -22.788197785778 -6.479E-06 3.643E-05 1.657E-04
ETOT 16 -22.788203589365 -5.804E-06 4.398E-07 4.835E-04
ETOT 17 -22.788222702236 -1.911E-05 4.709E-07 9.115E-04
ETOT 18 -22.788205818379 1.688E-05 3.083E-06 1.481E-03
ETOT 19 -22.788218578722 -1.276E-05 2.049E-07 1.064E-03
ETOT 20 -22.788223959112 -5.380E-06 6.187E-06 1.563E-03
ETOT 21 -22.788229513339 -5.554E-06 2.034E-07 1.868E-03
ETOT 22 -22.788229338042 1.753E-07 4.243E-06 2.101E-03
ETOT 23 -22.788229577270 -2.392E-07 1.025E-07 2.119E-03
ETOT 24 -22.788254086806 -2.451E-05 1.313E-06 2.353E-03
ETOT 25 -22.788278762788 -2.468E-05 7.781E-08 3.500E-03
ETOT 26 -22.788290819752 -1.206E-05 1.360E-06 4.627E-03
ETOT 27 -22.788300823851 -1.000E-05 5.152E-08 5.257E-03
ETOT 28 -22.788300538513 2.853E-07 7.197E-07 5.683E-03
ETOT 29 -22.788380368649 -7.983E-05 8.380E-08 6.143E-03
ETOT 30 -22.788431757112 -5.139E-05 6.769E-07 9.270E-03
ETOT 31 -22.788472589029 -4.083E-05 1.833E-08 1.146E-02
ETOT 32 -22.788482206303 -9.617E-06 1.037E-07 1.313E-02
ETOT 33 -22.788481027086 1.179E-06 1.083E-08 1.364E-02
ETOT 34 -22.788593958494 -1.129E-04 1.120E-07 1.305E-02
ETOT 35 -22.788668683998 -7.473E-05 6.595E-09 1.601E-02
ETOT 36 -22.788683815961 -1.513E-05 5.043E-08 1.862E-02
ETOT 37 -22.788579982784 1.038E-04 1.151E-07 2.099E-02
ETOT 38 -22.788698137886 -1.182E-04 2.237E-07 1.566E-02
ETOT 39 -22.788826001704 -1.279E-04 1.071E-07 1.530E-02
ETOT 40 -22.788939347195 -1.133E-04 1.853E-07 1.181E-02
ETOT 41 -22.788966461656 -2.711E-05 9.094E-09 1.147E-02
ETOT 42 -22.788973209194 -6.748E-06 2.614E-09 1.125E-02
ETOT 43 -22.788972247475 9.617E-07 1.285E-09 1.159E-02
ETOT 44 -22.788912187050 6.006E-05 1.799E-07 1.861E-02
ETOT 45 -22.788942723576 -3.054E-05 6.100E-08 1.401E-02
ETOT 46 -22.788754756243 1.880E-04 8.241E-07 2.707E-02
ETOT 47 -22.789021374304 -2.666E-04 7.162E-06 1.234E-03
ETOT 48 -22.789020517861 8.564E-07 1.136E-09 1.382E-03
ETOT 49 -22.789022420114 -1.902E-06 7.315E-08 1.185E-04
ETOT 50 -22.789022218059 2.021E-07 2.076E-09 2.320E-04
ETOT 51 -22.789022293966 -7.591E-08 2.639E-10 1.871E-04
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.05431212E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.05431361E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.05431212E-02 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 51 was not enough SCF cycles to converge;
maximum energy difference= 7.591E-08 exceeds toldfe= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.6640000, 2.6640000, 2.6640000, ]
- [ 2.6640000, -2.6640000, 2.6640000, ]
- [ 2.6640000, 2.6640000, -2.6640000, ]
lattice_lengths: [ 4.61418, 4.61418, 4.61418, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.5624524E+01
convergence: {deltae: -7.591E-08, res2: 1.871E-04, residm: 2.639E-10, diffor: null, }
etotal : -2.27890223E+01
entropy : 0.00000000E+00
fermie : -1.05824598E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.05431212E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.05431361E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.05431212E-02, ]
pressure_GPa: -1.7812E+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, }
...
io1dm : about to open file t05o_DS3_1DM
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0500. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.00000 5.503865 0.000000 0.479733 -0.000000
---------------------------------------------------------------------
Total magnetization (spheres) 0.000000 0.479733 -0.000000
Total magnetization (exact) 0.000000 0.495926 -0.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.120E-12; max= 26.386E-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= 5.328000000000 5.328000000000 5.328000000000 bohr
= 2.819456167368 2.819456167368 2.819456167368 angstroms
prteigrs : about to open file t05o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.10582 Average Vxc (hartree)= -0.54837
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 14, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.60512 -0.60027 -0.17587 -0.17587 -0.17587 -0.15713 -0.15713 -0.15713
-0.00876 -0.00876 0.00978 0.00978 0.72652 0.72652
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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 : 1.92903751044244E+01
hartree : 1.24917559439265E+00
xc : -9.88667161047730E+00
Ewald energy : -2.18572579550090E+01
psp_core : 6.56220638409759E+00
local_psp : 1.46568378389649E+00
non_local_psp : -1.96095811981478E+01
internal : -2.27860698968230E+01
'-kT*entropy' : -2.95239714330770E-03
total_energy : -2.27890222939663E+01
total_energy_eV : -6.20120833435216E+02
band_energy : -2.13287843454353E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.05431212E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.05431361E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.05431212E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.7812E+03 GPa]
- sigma(1 1)= 1.78123982E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.78124026E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.78123982E+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: 4, mband: 14, nsppol: 1, nspinor: 2, nspden: 4, mpw: 164, }
cutoff_energies: {ecut: 12.0, 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, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
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)= -2.6640000 2.6640000 2.6640000 G(1)= 0.0000000 0.1876877 0.1876877
R(2)= 2.6640000 -2.6640000 2.6640000 G(2)= 0.1876877 0.0000000 0.1876877
R(3)= 2.6640000 2.6640000 -2.6640000 G(3)= 0.1876877 0.1876877 0.0000000
Unit cell volume ucvol= 7.5624524E+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= 16 16 16
ecut(hartree)= 12.000 => boxcut(ratio)= 2.23233
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 14.949951 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t05o_DS3_WFK
P newkpt: treating 14 bands with npw= 141 for ikpt= 1 by node 0
P newkpt: treating 14 bands with npw= 150 for ikpt= 2 by node 0
P newkpt: treating 14 bands with npw= 150 for ikpt= 3 by node 0
P newkpt: treating 14 bands with npw= 164 for ikpt= 4 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 150.625 150.514
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -22.784067182042 -2.278E+01 1.885E-09 2.102E-01
ETOT 2 -22.783540712758 5.265E-04 3.766E-12 5.071E-02
ETOT 3 -22.783549050827 -8.338E-06 4.630E-06 7.459E-04
ETOT 4 -22.783549976128 -9.253E-07 3.645E-08 1.713E-04
ETOT 5 -22.783543695052 6.281E-06 1.267E-08 2.201E-06
ETOT 6 -22.783543468218 2.268E-07 1.512E-10 1.287E-08
ETOT 7 -22.783543419348 4.887E-08 1.207E-12 3.013E-10
ETOT 8 -22.783543427150 -7.802E-09 2.607E-14 1.729E-11
ETOT 9 -22.783543426141 1.009E-09 1.536E-15 1.099E-12
ETOT 10 -22.783543425771 3.707E-10 4.660E-16 1.818E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.07111936E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.07111936E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.07111936E-02 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
maximum energy difference= 3.707E-10 exceeds toldfe= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.6640000, 2.6640000, 2.6640000, ]
- [ 2.6640000, -2.6640000, 2.6640000, ]
- [ 2.6640000, 2.6640000, -2.6640000, ]
lattice_lengths: [ 4.61418, 4.61418, 4.61418, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.5624524E+01
convergence: {deltae: 3.707E-10, res2: 1.818E-14, residm: 4.660E-16, diffor: null, }
etotal : -2.27835434E+01
entropy : 0.00000000E+00
fermie : -1.18101741E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.07111936E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.07111936E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.07111936E-02, ]
pressure_GPa: -1.7862E+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, }
...
io1dm : about to open file t05o_DS4_1DM
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0500. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.00000 5.497907 0.000000 1.531858 -0.000000
---------------------------------------------------------------------
Total magnetization (spheres) 0.000000 1.531858 -0.000000
Total magnetization (exact) 0.000000 1.593742 -0.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.645E-18; max= 46.597E-17
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.328000000000 5.328000000000 5.328000000000 bohr
= 2.819456167368 2.819456167368 2.819456167368 angstroms
prteigrs : about to open file t05o_DS4_EIG
Fermi (or HOMO) energy (hartree) = -0.11810 Average Vxc (hartree)= -0.54827
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 14, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.61012 -0.59443 -0.19196 -0.19196 -0.19196 -0.14291 -0.14291 -0.14291
-0.03711 -0.03711 0.03317 0.03317 0.72468 0.72468
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 0.99977 0.99977 0.99977
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 : 1.91907619123934E+01
hartree : 1.23305387402635E+00
xc : -9.90176631887424E+00
Ewald energy : -2.18572579550090E+01
psp_core : 6.56220638409759E+00
local_psp : 1.44705242328462E+00
non_local_psp : -1.94547750449004E+01
internal : -2.27807247249817E+01
'-kT*entropy' : -2.81870078916662E-03
total_energy : -2.27835434257708E+01
total_energy_eV : -6.19971745849629E+02
band_energy : -2.15974015648764E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.07111936E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.07111936E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.07111936E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.7862E+03 GPa]
- sigma(1 1)= 1.78618468E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.78618468E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.78618468E+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: 6, nsppol: 2, nspinor: 1, nspden: 2, mpw: 82, }
cutoff_energies: {ecut: 12.0, 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)= -2.6640000 2.6640000 2.6640000 G(1)= 0.0000000 0.1876877 0.1876877
R(2)= 2.6640000 -2.6640000 2.6640000 G(2)= 0.1876877 0.0000000 0.1876877
R(3)= 2.6640000 2.6640000 -2.6640000 G(3)= 0.1876877 0.1876877 0.0000000
Unit cell volume ucvol= 7.5624524E+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= 16 16 16
ecut(hartree)= 12.000 => boxcut(ratio)= 2.23233
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 14.949951 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
P newkpt: treating 6 bands with npw= 71 for ikpt= 1 by node 0
P newkpt: treating 6 bands with npw= 75 for ikpt= 2 by node 0
P newkpt: treating 6 bands with npw= 82 for ikpt= 3 by node 0
P newkpt: treating 6 bands with npw= 71 for ikpt= 1 by node 0
P newkpt: treating 6 bands with npw= 75 for ikpt= 2 by node 0
P newkpt: treating 6 bands with npw= 82 for ikpt= 3 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 150.625 150.514
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2 magn
ETOT 1 -22.572475353514 -2.26E+01 2.15E-01 2.18E+02 1.250
ETOT 2 -22.767238900737 -1.95E-01 2.05E-01 3.97E+01 0.566
ETOT 3 -22.787726233875 -2.05E-02 1.47E-02 6.80E-01 0.497
ETOT 4 -22.788758207150 -1.03E-03 3.52E-03 1.62E-01 0.482
ETOT 5 -22.789001814423 -2.44E-04 8.62E-04 8.58E-04 0.493
ETOT 6 -22.789020453754 -1.86E-05 1.35E-04 2.75E-04 0.495
ETOT 7 -22.789022393793 -1.94E-06 1.38E-04 1.57E-06 0.495
ETOT 8 -22.789022586420 -1.93E-07 3.10E-05 9.76E-08 0.495
ETOT 9 -22.789022606471 -2.01E-08 3.98E-05 9.29E-11 0.495
ETOT 10 -22.789022608589 -2.12E-09 8.96E-06 3.48E-12 0.495
ETOT 11 -22.789022608814 -2.26E-10 1.14E-05 1.17E-12 0.495
ETOT 12 -22.789022608838 -2.40E-11 2.58E-06 1.12E-14 0.495
ETOT 13 -22.789022608841 -2.68E-12 3.30E-06 5.84E-16 0.495
At SCF step 13, etot is converged :
for the second time, diff in etot= 2.679E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.05436208E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.05436208E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.05436208E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.6640000, 2.6640000, 2.6640000, ]
- [ 2.6640000, -2.6640000, 2.6640000, ]
- [ 2.6640000, 2.6640000, -2.6640000, ]
lattice_lengths: [ 4.61418, 4.61418, 4.61418, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.5624524E+01
convergence: {deltae: -2.679E-12, res2: 5.839E-16, residm: 3.296E-06, diffor: null, }
etotal : -2.27890226E+01
entropy : 0.00000000E+00
fermie : -1.05563201E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.05436208E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.05436208E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.05436208E-02, ]
pressure_GPa: -1.7813E+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, }
...
io1dm : about to open file t05o_DS5_1DM
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0500. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 2.990864 2.512916 5.503780 0.477948
---------------------------------------------------------------------
Sum: 2.990864 2.512916 5.503780 0.477948
Total magnetization (from the atomic spheres): 0.477948
Total magnetization (exact up - dn): 0.494847
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 94.571E-09; max= 32.957E-07
0.0000 0.0000 0.0000 1 1.25802E-21 kpt; spin; max resid(k); each band:
5.64E-22 1.11E-21 1.26E-21 1.09E-21 1.04E-22 1.69E-23
0.5000 0.0000 0.0000 1 1.08886E-07 kpt; spin; max resid(k); each band:
2.76E-20 2.37E-20 1.70E-22 1.35E-16 5.09E-17 1.09E-07
0.5000 0.5000 0.5000 1 2.09875E-12 kpt; spin; max resid(k); each band:
2.93E-21 2.23E-21 9.81E-13 5.07E-13 2.10E-12 2.41E-22
0.0000 0.0000 0.0000 2 5.19660E-22 kpt; spin; max resid(k); each band:
2.30E-22 4.93E-22 5.20E-22 4.91E-22 7.52E-23 8.12E-23
0.5000 0.0000 0.0000 2 3.29566E-06 kpt; spin; max resid(k); each band:
5.30E-20 7.60E-20 8.86E-23 2.52E-15 2.41E-17 3.30E-06
0.5000 0.5000 0.5000 2 4.17126E-15 kpt; spin; max resid(k); each band:
3.81E-21 4.00E-21 3.34E-15 1.30E-15 4.17E-15 7.38E-23
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.328000000000 5.328000000000 5.328000000000 bohr
= 2.819456167368 2.819456167368 2.819456167368 angstroms
prteigrs : about to open file t05o_DS5_EIG
Fermi (or HOMO) energy (hartree) = -0.10556 Average Vxc (hartree)= -0.54837
Magnetization (Bohr magneton)= 4.94846861E-01
Total spin up = 4.24742343E+00 Total spin down = 3.75257657E+00
Eigenvalues (hartree) for nkpt= 3 k points, SPIN UP:
kpt# 1, nband= 6, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.60517 -0.17561 -0.17561 -0.17561 -0.00853 -0.00853
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
kpt# 2, nband= 6, wtk= 0.75000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-0.36198 -0.31416 -0.26522 -0.15891 -0.10257 0.06471
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 0.33607 0.00000
kpt# 3, nband= 6, wtk= 0.12500, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.39249 -0.39249 -0.10837 -0.10837 -0.10837 0.07350
occupation numbers for kpt# 3
1.00000 1.00000 0.65433 0.65433 0.65433 0.00000
Eigenvalues (hartree) for nkpt= 3 k points, SPIN DOWN:
kpt# 1, nband= 6, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.60023 -0.15736 -0.15736 -0.15736 0.00954 0.00954
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
kpt# 2, nband= 6, wtk= 0.75000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-0.35191 -0.29688 -0.26078 -0.13924 -0.08388 0.08595
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 0.00108 0.00000
kpt# 3, nband= 6, wtk= 0.12500, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.37822 -0.37822 -0.08720 -0.08720 -0.08720 0.07922
occupation numbers for kpt# 3
1.00000 1.00000 0.00471 0.00471 0.00471 0.00000
Total charge density [el/Bohr^3]
) Maximum= 5.0277E-01 at reduced coord. 0.0000 0.8125 0.8125
)Next maximum= 5.0277E-01 at reduced coord. 0.8125 0.0000 0.8125
) Minimum= 1.7922E-03 at reduced coord. 0.0000 0.0000 0.0000
)Next minimum= 2.1181E-02 at reduced coord. 0.0625 0.0000 0.0000
Integrated= 8.0000E+00
Spin up density [el/Bohr^3]
) Maximum= 2.7188E-01 at reduced coord. 0.0000 0.8125 0.8125
)Next maximum= 2.7188E-01 at reduced coord. 0.8125 0.0000 0.8125
) Minimum= 8.8843E-04 at reduced coord. 0.0000 0.0000 0.0000
)Next minimum= 1.1853E-02 at reduced coord. 0.0625 0.0000 0.0000
Integrated= 4.2474E+00
Spin down density [el/Bohr^3]
) Maximum= 2.3089E-01 at reduced coord. 0.0000 0.8125 0.8125
)Next maximum= 2.3089E-01 at reduced coord. 0.8125 0.0000 0.8125
) Minimum= 9.0374E-04 at reduced coord. 0.0000 0.0000 0.0000
)Next minimum= 9.3284E-03 at reduced coord. 0.0625 0.0000 0.0000
Integrated= 3.7526E+00
Magnetization (spin up - spin down) [el/Bohr^3]
) Maximum= 4.8254E-02 at reduced coord. 0.7500 0.8750 0.8750
)Next maximum= 4.8254E-02 at reduced coord. 0.8750 0.7500 0.8750
) Minimum= -3.4936E-04 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= -3.4936E-04 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 4.9485E-01
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 1.3197E-01 at reduced coord. 0.8750 0.8750 0.8750
)Next maximum= 1.3197E-01 at reduced coord. 0.0000 0.0000 0.8750
) Minimum= -8.5415E-03 at reduced coord. 0.0000 0.0000 0.0000
)Next minimum= -7.6675E-03 at reduced coord. 0.7500 0.5000 0.2500
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.92896105493959E+01
hartree : 1.24905308737857E+00
xc : -9.88658158560530E+00
Ewald energy : -2.18572579550090E+01
psp_core : 6.56220638409759E+00
local_psp : 1.46559067948103E+00
non_local_psp : -1.96086760475055E+01
internal : -2.27860548877667E+01
'-kT*entropy' : -2.96772107428150E-03
total_energy : -2.27890226088409E+01
total_energy_eV : -6.20120842003389E+02
band_energy : -2.13270985036175E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.05436208E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.05436208E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.05436208E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.7813E+03 GPa]
- sigma(1 1)= 1.78125452E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.78125452E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.78125452E+03 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 1, nkpt: 3, mband: 6, nsppol: 2, nspinor: 1, nspden: 2, mpw: 82, }
cutoff_energies: {ecut: 12.0, 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)= -2.6640000 2.6640000 2.6640000 G(1)= 0.0000000 0.1876877 0.1876877
R(2)= 2.6640000 -2.6640000 2.6640000 G(2)= 0.1876877 0.0000000 0.1876877
R(3)= 2.6640000 2.6640000 -2.6640000 G(3)= 0.1876877 0.1876877 0.0000000
Unit cell volume ucvol= 7.5624524E+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= 16 16 16
ecut(hartree)= 12.000 => boxcut(ratio)= 2.23233
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 14.949951 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
P newkpt: treating 6 bands with npw= 71 for ikpt= 1 by node 0
P newkpt: treating 6 bands with npw= 75 for ikpt= 2 by node 0
P newkpt: treating 6 bands with npw= 82 for ikpt= 3 by node 0
P newkpt: treating 6 bands with npw= 71 for ikpt= 1 by node 0
P newkpt: treating 6 bands with npw= 75 for ikpt= 2 by node 0
P newkpt: treating 6 bands with npw= 82 for ikpt= 3 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 150.625 150.514
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 24, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2 magn
ETOT 1 -22.655579885919 -2.27E+01 1.61E-01 1.19E+02 2.000
ETOT 2 -22.759351436895 -1.04E-01 1.34E-01 1.26E+00 2.251
ETOT 3 -22.725601909664 3.37E-02 7.65E-03 5.91E-01 2.665
ETOT 4 -22.719398535680 6.20E-03 2.64E-03 1.50E-01 2.750
ETOT 5 -22.718483363339 9.15E-04 1.24E-03 2.15E-02 2.750
ETOT 6 -22.719083315364 -6.00E-04 4.17E-04 1.53E-03 2.750
ETOT 7 -22.719107110856 -2.38E-05 2.25E-04 9.15E-05 2.750
ETOT 8 -22.719141193080 -3.41E-05 2.16E-04 3.03E-06 2.750
ETOT 9 -22.719157756785 -1.66E-05 1.17E-04 4.19E-07 2.750
ETOT 10 -22.719165407271 -7.65E-06 1.13E-04 6.73E-07 2.750
ETOT 11 -22.719168725598 -3.32E-06 6.06E-05 2.08E-09 2.750
ETOT 12 -22.719170408870 -1.68E-06 5.78E-05 2.18E-08 2.750
ETOT 13 -22.719170869577 -4.61E-07 3.08E-05 1.67E-08 2.750
ETOT 14 -22.719171233015 -3.63E-07 2.92E-05 9.47E-09 2.750
ETOT 15 -22.719171312788 -7.98E-08 1.55E-05 3.78E-09 2.750
ETOT 16 -22.719171382897 -7.01E-08 1.46E-05 1.00E-08 2.750
ETOT 17 -22.719171365545 1.74E-08 7.80E-06 5.18E-09 2.750
ETOT 18 -22.719171344284 2.13E-08 7.34E-06 4.63E-08 2.750
ETOT 19 -22.719171340890 3.39E-09 3.92E-06 6.10E-08 2.750
ETOT 20 -22.719171348178 -7.29E-09 3.68E-06 5.39E-08 2.750
ETOT 21 -22.719171389896 -4.17E-08 1.97E-06 4.70E-09 2.750
ETOT 22 -22.719171384829 5.07E-09 1.85E-06 3.12E-10 2.750
ETOT 23 -22.719171389342 -4.51E-09 9.95E-07 1.65E-10 2.750
ETOT 24 -22.719171389003 3.39E-10 9.30E-07 8.24E-11 2.750
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.10838105E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.10838105E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.10838105E-02 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 24 was not enough SCF cycles to converge;
maximum energy difference= 3.389E-10 exceeds toldfe= 1.000E-10
--- !ResultsGS
iteration_state: {dtset: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.6640000, 2.6640000, 2.6640000, ]
- [ 2.6640000, -2.6640000, 2.6640000, ]
- [ 2.6640000, 2.6640000, -2.6640000, ]
lattice_lengths: [ 4.61418, 4.61418, 4.61418, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.5624524E+01
convergence: {deltae: 3.389E-10, res2: 8.244E-11, residm: 9.301E-07, diffor: null, }
etotal : -2.27191714E+01
entropy : 0.00000000E+00
fermie : -7.37406973E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.10838105E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.10838105E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.10838105E-02, ]
pressure_GPa: -1.7971E+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, }
...
io1dm : about to open file t05o_DS6_1DM
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0500. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 4.152334 1.373137 5.525471 2.779196
---------------------------------------------------------------------
Sum: 4.152334 1.373137 5.525471 2.779196
Total magnetization (from the atomic spheres): 2.779196
Total magnetization (exact up - dn): 2.750000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.838E-09; max= 93.010E-08
0.0000 0.0000 0.0000 1 8.43173E-19 kpt; spin; max resid(k); each band:
3.06E-19 7.10E-20 7.10E-20 7.10E-20 8.43E-19 8.27E-19
0.5000 0.0000 0.0000 1 5.14511E-11 kpt; spin; max resid(k); each band:
4.06E-17 1.84E-19 5.98E-20 2.43E-18 1.06E-16 5.15E-11
0.5000 0.5000 0.5000 1 1.68431E-18 kpt; spin; max resid(k); each band:
1.68E-18 1.61E-18 1.03E-19 1.04E-19 1.03E-19 6.91E-20
0.0000 0.0000 0.0000 2 5.85380E-18 kpt; spin; max resid(k); each band:
1.19E-19 1.48E-19 1.48E-19 1.49E-19 5.57E-18 5.85E-18
0.5000 0.0000 0.0000 2 9.30105E-07 kpt; spin; max resid(k); each band:
7.18E-18 2.31E-20 2.36E-18 4.39E-19 1.85E-15 9.30E-07
0.5000 0.5000 0.5000 2 2.47874E-15 kpt; spin; max resid(k); each band:
7.65E-18 5.10E-18 2.48E-15 3.33E-16 9.56E-16 6.38E-20
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.328000000000 5.328000000000 5.328000000000 bohr
= 2.819456167368 2.819456167368 2.819456167368 angstroms
prteigrs : about to open file t05o_DS6_EIG
Fermi (or HOMO) energy (hartree) = -0.07374 Average Vxc (hartree)= -0.54650
Magnetization (Bohr magneton)= 2.75000000E+00
Total spin up = 5.37500000E+00 Total spin down = 2.62500000E+00
Eigenvalues (hartree) for nkpt= 3 k points, SPIN UP:
kpt# 1, nband= 6, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.64993 -0.29583 -0.29583 -0.29583 -0.14201 -0.14201
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
kpt# 2, nband= 6, wtk= 0.75000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-0.44123 -0.42881 -0.30457 -0.30025 -0.23568 -0.07069
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 0.33333
kpt# 3, nband= 6, wtk= 0.12500, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.50115 -0.50115 -0.24259 -0.24259 -0.24259 0.02109
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
Eigenvalues (hartree) for nkpt= 3 k points, SPIN DOWN:
kpt# 1, nband= 6, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.55668 -0.02673 -0.02673 -0.02673 0.15279 0.15279
occupation numbers for kpt# 1
1.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 6, wtk= 0.75000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-0.27746 -0.22263 -0.17493 0.01726 0.06135 0.23703
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 6, wtk= 0.12500, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.27098 -0.27098 0.06243 0.06243 0.06243 0.13179
occupation numbers for kpt# 3
1.00000 1.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 4.6163E-01 at reduced coord. 0.0000 0.8125 0.8125
)Next maximum= 4.6163E-01 at reduced coord. 0.8125 0.0000 0.8125
) Minimum= 1.7654E-03 at reduced coord. 0.0000 0.0000 0.0000
)Next minimum= 2.2624E-02 at reduced coord. 0.0625 0.0000 0.0000
Integrated= 8.0000E+00
Spin up density [el/Bohr^3]
) Maximum= 4.1222E-01 at reduced coord. 0.0000 0.8125 0.8125
)Next maximum= 4.1222E-01 at reduced coord. 0.8125 0.0000 0.8125
) Minimum= 8.7019E-04 at reduced coord. 0.0000 0.0000 0.0000
)Next minimum= 1.6156E-02 at reduced coord. 0.0625 0.0000 0.0000
Integrated= 5.3750E+00
Spin down density [el/Bohr^3]
) Maximum= 1.0100E-01 at reduced coord. 0.8125 0.8125 0.8125
)Next maximum= 1.0100E-01 at reduced coord. 0.0000 0.0000 0.8125
) Minimum= 8.9523E-04 at reduced coord. 0.0000 0.0000 0.0000
)Next minimum= 5.3934E-03 at reduced coord. 0.0625 0.0625 0.0000
Integrated= 2.6250E+00
Magnetization (spin up - spin down) [el/Bohr^3]
) Maximum= 3.6281E-01 at reduced coord. 0.0000 0.8125 0.8125
)Next maximum= 3.6281E-01 at reduced coord. 0.8125 0.0000 0.8125
) Minimum= -6.0636E-03 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= -6.0636E-03 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 2.7500E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 7.8840E-01 at reduced coord. 0.0000 0.8750 0.8750
)Next maximum= 7.8840E-01 at reduced coord. 0.8750 0.0000 0.8750
) Minimum= -1.3089E-01 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= -1.3089E-01 at reduced coord. 0.5000 0.7500 0.2500
--- !EnergyTerms
iteration_state : {dtset: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.94472058841242E+01
hartree : 1.26237451867708E+00
xc : -9.98038702218297E+00
Ewald energy : -2.18572579550090E+01
psp_core : 6.56220638409759E+00
local_psp : 1.47454033250423E+00
non_local_psp : -1.96259252522166E+01
internal : -2.27172431100054E+01
'-kT*entropy' : -1.92827899758170E-03
total_energy : -2.27191713890030E+01
total_energy_eV : -6.18220093647291E+02
band_energy : -2.38811253391870E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.10838105E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.10838105E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.10838105E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.7971E+03 GPa]
- sigma(1 1)= 1.79714745E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.79714745E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.79714745E+03 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 1, nkpt: 3, mband: 6, nsppol: 2, nspinor: 1, nspden: 2, mpw: 82, }
cutoff_energies: {ecut: 12.0, 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)= -2.6640000 2.6640000 2.6640000 G(1)= 0.0000000 0.1876877 0.1876877
R(2)= 2.6640000 -2.6640000 2.6640000 G(2)= 0.1876877 0.0000000 0.1876877
R(3)= 2.6640000 2.6640000 -2.6640000 G(3)= 0.1876877 0.1876877 0.0000000
Unit cell volume ucvol= 7.5624524E+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= 16 16 16
ecut(hartree)= 12.000 => boxcut(ratio)= 2.23233
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 14.949951 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
P newkpt: treating 6 bands with npw= 71 for ikpt= 1 by node 0
P newkpt: treating 6 bands with npw= 75 for ikpt= 2 by node 0
P newkpt: treating 6 bands with npw= 82 for ikpt= 3 by node 0
P newkpt: treating 6 bands with npw= 71 for ikpt= 1 by node 0
P newkpt: treating 6 bands with npw= 75 for ikpt= 2 by node 0
P newkpt: treating 6 bands with npw= 82 for ikpt= 3 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 150.625 150.514
================================================================================
--- !BeginCycle
iteration_state: {dtset: 7, }
solver: {iscf: 7, nstep: 18, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2 magn
ETOT 1 -22.656959554716 -2.27E+01 1.59E-01 1.18E+02 2.000
ETOT 2 -22.758643601722 -1.02E-01 1.49E-01 2.49E+00 2.259
ETOT 3 -22.760326153832 -1.68E-03 9.07E-03 3.70E-02 2.250
ETOT 4 -22.760534089420 -2.08E-04 2.45E-03 1.59E-03 2.250
ETOT 5 -22.760542884723 -8.80E-06 1.00E-03 1.33E-04 2.250
ETOT 6 -22.760550070483 -7.19E-06 4.84E-04 5.59E-07 2.250
ETOT 7 -22.760547677973 2.39E-06 2.22E-04 1.32E-07 2.250
ETOT 8 -22.760546585631 1.09E-06 2.18E-04 5.25E-09 2.250
ETOT 9 -22.760545965730 6.20E-07 9.78E-05 8.37E-10 2.250
ETOT 10 -22.760545663610 3.02E-07 9.46E-05 2.48E-10 2.250
ETOT 11 -22.760545514724 1.49E-07 4.24E-05 4.75E-10 2.250
ETOT 12 -22.760545408893 1.06E-07 4.06E-05 2.31E-09 2.250
ETOT 13 -22.760545482566 -7.37E-08 1.83E-05 3.56E-11 2.250
ETOT 14 -22.760545459899 2.27E-08 1.74E-05 1.00E-12 2.250
ETOT 15 -22.760545460361 -4.63E-10 7.88E-06 3.72E-12 2.250
ETOT 16 -22.760545455734 4.63E-09 7.44E-06 2.24E-13 2.250
ETOT 17 -22.760545453666 2.07E-09 3.39E-06 3.08E-14 2.250
ETOT 18 -22.760545453345 3.21E-10 3.19E-06 2.16E-14 2.250
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.10344720E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.10344720E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.10344720E-02 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 18 was not enough SCF cycles to converge;
maximum energy difference= 3.212E-10 exceeds toldfe= 1.000E-10
--- !ResultsGS
iteration_state: {dtset: 7, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.6640000, 2.6640000, 2.6640000, ]
- [ 2.6640000, -2.6640000, 2.6640000, ]
- [ 2.6640000, 2.6640000, -2.6640000, ]
lattice_lengths: [ 4.61418, 4.61418, 4.61418, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.5624524E+01
convergence: {deltae: 3.212E-10, res2: 2.161E-14, residm: 3.189E-06, diffor: null, }
etotal : -2.27605455E+01
entropy : 0.00000000E+00
fermie : -6.36878032E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.10344720E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.10344720E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.10344720E-02, ]
pressure_GPa: -1.7957E+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, }
...
io1dm : about to open file t05o_DS7_1DM
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0500. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 3.885209 1.618305 5.503513 2.266904
---------------------------------------------------------------------
Sum: 3.885209 1.618305 5.503513 2.266904
Total magnetization (from the atomic spheres): 2.266904
Total magnetization (exact up - dn): 2.250369
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 88.812E-09; max= 31.893E-07
0.0000 0.0000 0.0000 1 1.76347E-21 kpt; spin; max resid(k); each band:
2.97E-22 6.96E-23 7.17E-23 6.93E-23 1.76E-21 1.75E-21
0.5000 0.0000 0.0000 1 7.96648E-09 kpt; spin; max resid(k); each band:
1.52E-20 9.21E-23 2.01E-23 7.61E-21 7.09E-20 7.97E-09
0.5000 0.5000 0.5000 1 5.14025E-21 kpt; spin; max resid(k); each band:
4.31E-22 5.14E-21 3.88E-22 2.67E-21 2.89E-22 6.64E-23
0.0000 0.0000 0.0000 2 8.30616E-22 kpt; spin; max resid(k); each band:
5.50E-22 7.12E-22 7.12E-22 7.12E-22 7.75E-22 8.31E-22
0.5000 0.0000 0.0000 2 3.18927E-06 kpt; spin; max resid(k); each band:
6.68E-21 5.58E-23 2.90E-22 8.12E-20 6.39E-17 3.19E-06
0.5000 0.5000 0.5000 2 1.74352E-13 kpt; spin; max resid(k); each band:
2.34E-21 5.52E-22 1.74E-13 5.71E-14 1.30E-13 8.21E-23
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.328000000000 5.328000000000 5.328000000000 bohr
= 2.819456167368 2.819456167368 2.819456167368 angstroms
prteigrs : about to open file t05o_DS7_EIG
Fermi (or HOMO) energy (hartree) = -0.06369 Average Vxc (hartree)= -0.54761
Magnetization (Bohr magneton)= 2.25036870E+00
Total spin up = 5.12518435E+00 Total spin down = 2.87481565E+00
Eigenvalues (hartree) for nkpt= 3 k points, SPIN UP:
kpt# 1, nband= 6, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.63801 -0.26718 -0.26718 -0.26718 -0.11706 -0.11706
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
kpt# 2, nband= 6, wtk= 0.75000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-0.42214 -0.40156 -0.29396 -0.27436 -0.20932 -0.03904
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 0.00025
kpt# 3, nband= 6, wtk= 0.12500, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.48011 -0.48011 -0.21168 -0.21168 -0.21168 0.03543
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
Eigenvalues (hartree) for nkpt= 3 k points, SPIN DOWN:
kpt# 1, nband= 6, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.56756 -0.06672 -0.06672 -0.06672 0.11758 0.11758
occupation numbers for kpt# 1
1.00000 0.66618 0.66618 0.66618 0.00000 0.00000
kpt# 2, nband= 6, wtk= 0.75000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-0.29698 -0.23191 -0.21179 -0.02239 0.02330 0.19027
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 6, wtk= 0.12500, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.29643 -0.29643 0.01616 0.01616 0.01616 0.11756
occupation numbers for kpt# 3
1.00000 1.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 4.6261E-01 at reduced coord. 0.0000 0.8125 0.8125
)Next maximum= 4.6261E-01 at reduced coord. 0.8125 0.0000 0.8125
) Minimum= 1.7796E-03 at reduced coord. 0.0000 0.0000 0.0000
)Next minimum= 2.2384E-02 at reduced coord. 0.0625 0.0000 0.0000
Integrated= 8.0000E+00
Spin up density [el/Bohr^3]
) Maximum= 4.1067E-01 at reduced coord. 0.0000 0.8125 0.8125
)Next maximum= 4.1067E-01 at reduced coord. 0.8125 0.0000 0.8125
) Minimum= 8.7787E-04 at reduced coord. 0.0000 0.0000 0.0000
)Next minimum= 1.4291E-02 at reduced coord. 0.0625 0.0000 0.0000
Integrated= 5.1252E+00
Spin down density [el/Bohr^3]
) Maximum= 1.3318E-01 at reduced coord. 0.8125 0.8125 0.8125
)Next maximum= 1.3318E-01 at reduced coord. 0.0000 0.0000 0.8125
) Minimum= 9.0175E-04 at reduced coord. 0.0000 0.0000 0.0000
)Next minimum= 5.6465E-03 at reduced coord. 0.0625 0.0625 0.0000
Integrated= 2.8748E+00
Magnetization (spin up - spin down) [el/Bohr^3]
) Maximum= 3.5874E-01 at reduced coord. 0.0000 0.8125 0.8125
)Next maximum= 3.5874E-01 at reduced coord. 0.8125 0.0000 0.8125
) Minimum= -4.4236E-03 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= -4.4236E-03 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 2.2504E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 7.7731E-01 at reduced coord. 0.0000 0.8750 0.8750
)Next maximum= 7.7731E-01 at reduced coord. 0.8750 0.0000 0.8750
) Minimum= -9.6529E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= -9.6529E-02 at reduced coord. 0.5000 0.7500 0.2500
--- !EnergyTerms
iteration_state : {dtset: 7, }
comment : Components of total free energy in Hartree
kinetic : 1.92445767467126E+01
hartree : 1.23605156749309E+00
xc : -9.93854054560700E+00
Ewald energy : -2.18572579550090E+01
psp_core : 6.56220638409759E+00
local_psp : 1.45213227665948E+00
non_local_psp : -1.94587443554514E+01
internal : -2.27595758811047E+01
'-kT*entropy' : -9.69572240439940E-04
total_energy : -2.27605454533451E+01
total_energy_eV : -6.19345939193952E+02
band_energy : -2.32684775471783E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.10344720E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.10344720E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.10344720E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.7957E+03 GPa]
- sigma(1 1)= 1.79569586E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.79569586E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.79569586E+03 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 5.3280000000E+00 5.3280000000E+00 5.3280000000E+00 Bohr
amu 5.58470000E+01
bs_loband1 0
bs_loband2 0
bs_loband3 0
bs_loband4 0
bs_loband5 0 0
bs_loband6 0 0
bs_loband7 0 0
ecut 1.20000000E+01 Hartree
etotal1 -2.2789022609E+01
etotal2 -2.2789022609E+01
etotal3 -2.2789022294E+01
etotal4 -2.2783543426E+01
etotal5 -2.2789022609E+01
etotal6 -2.2719171389E+01
etotal7 -2.2760545453E+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
fcart6 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart7 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getwfk1 -1
getwfk2 -1
getwfk3 -1
getwfk4 -1
getwfk5 0
getwfk6 0
getwfk7 0
istwfk1 1 1 1 1
istwfk2 1 1 1 1
istwfk3 1 1 1 1
istwfk4 1 1 1 1
istwfk5 2 3 9
istwfk6 2 3 9
istwfk7 2 3 9
jdtset 1 2 3 4 5 6 7
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptopt 4
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 9.22836670E+00
magcon_lambda1 5.0000000000E-02
magcon_lambda2 5.0000000000E-02
magcon_lambda3 5.0000000000E-02
magcon_lambda4 1.0000000000E-02
magcon_lambda5 5.0000000000E-02
magcon_lambda6 5.0000000000E-02
magcon_lambda7 5.0000000000E-02
magconon1 0
magconon2 1
magconon3 1
magconon4 2
magconon5 0
magconon6 1
magconon7 2
P mkmem1 4
P mkmem2 4
P mkmem3 4
P mkmem4 4
P mkmem5 3
P mkmem6 3
P mkmem7 3
natom 1
nband1 14
nband2 14
nband3 14
nband4 14
nband5 6
nband6 6
nband7 6
ndtset 7
ngfft 16 16 16
nkpt1 4
nkpt2 4
nkpt3 4
nkpt4 4
nkpt5 3
nkpt6 3
nkpt7 3
nspden1 4
nspden2 4
nspden3 4
nspden4 4
nspden5 2
nspden6 2
nspden7 2
nspinor1 2
nspinor2 2
nspinor3 2
nspinor4 2
nspinor5 1
nspinor6 1
nspinor7 1
nsppol1 1
nsppol2 1
nsppol3 1
nsppol4 1
nsppol5 2
nsppol6 2
nsppol7 2
nstep1 40
nstep2 40
nstep3 51
nstep4 10
nstep5 40
nstep6 24
nstep7 18
nsym1 16
nsym2 16
nsym3 16
nsym4 16
nsym5 48
nsym6 48
nsym7 48
ntypat 1
occ1 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
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.999999 0.336068 0.001082 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.999999 0.336069 0.001082 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.654325 0.654325
0.654325 0.004708 0.004708 0.004708 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
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.999999 0.336069 0.001082 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.999999 0.336069 0.001082 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.654325 0.654325
0.654325 0.004708 0.004708 0.004708 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
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.999999 0.335341 0.000850 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.999999 0.335342 0.000850 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.657220 0.657220
0.657217 0.003733 0.003733 0.003733 0.000000 0.000000
0.000000 0.000000
occ4 1.000000 1.000000 1.000000 1.000000 1.000000 0.999775
0.999775 0.999775 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 0.936019 0.270952 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.936019 0.270952 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.919617 0.919617
0.919617 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occ5 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.336069 0.000000
1.000000 1.000000 0.654325 0.654325 0.654325 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 0.999999 0.001082 0.000000
1.000000 1.000000 0.004708 0.004708 0.004708 0.000000
occ6 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.333333
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
occ7 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000246
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 0.666175 0.666175 0.666175 0.000000 0.000000
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
prtpot 1
prtvol1 2
prtvol2 2
prtvol3 1
prtvol4 1
prtvol5 2
prtvol6 2
prtvol7 2
prt1dm 1
ptgroupma1 26
ptgroupma2 26
ptgroupma3 26
ptgroupma4 26
ptgroupma5 0
ptgroupma6 0
ptgroupma7 0
ratsm 5.00000000E-02 Bohr
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
so_psp 0
spgroup1 139
spgroup2 139
spgroup3 139
spgroup4 139
spgroup5 229
spgroup6 229
spgroup7 229
spinat1 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
spinat2 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
spinat3 0.0000000000E+00 3.0000000000E+00 0.0000000000E+00
spinat4 0.0000000000E+00 1.5000000000E+00 0.0000000000E+00
spinat5 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
spinat6 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
spinat7 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
strten1 6.0543620583E-02 6.0543620583E-02 6.0543621300E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 6.0543620742E-02 6.0543620742E-02 6.0543620756E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 6.0543121229E-02 6.0543136078E-02 6.0543121229E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 6.0711193601E-02 6.0711193639E-02 6.0711193601E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 6.0543620808E-02 6.0543620808E-02 6.0543620808E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 6.1083810532E-02 6.1083810532E-02 6.1083810532E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten7 6.1034471960E-02 6.1034471960E-02 6.1034471960E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symafm1 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 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm6 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm7 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
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
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 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
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
-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
symrel6 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
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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toldfe1 1.00000000E-10 Hartree
toldfe2 1.00000000E-10 Hartree
toldfe3 1.00000000E-14 Hartree
toldfe4 1.00000000E-14 Hartree
toldfe5 1.00000000E-10 Hartree
toldfe6 1.00000000E-10 Hartree
toldfe7 1.00000000E-10 Hartree
typat 1
wtk1 0.12500 0.50000 0.25000 0.12500
wtk2 0.12500 0.50000 0.25000 0.12500
wtk3 0.12500 0.50000 0.25000 0.12500
wtk4 0.12500 0.50000 0.25000 0.12500
wtk5 0.12500 0.75000 0.12500
wtk6 0.12500 0.75000 0.12500
wtk7 0.12500 0.75000 0.12500
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= 9.8 wall= 9.9
================================================================================
Calculation completed.
.Delivered 88 WARNINGs and 32 COMMENTs to log file.
+Overall time at end (sec) : cpu= 9.8 wall= 9.9
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