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.Version 9.9.1 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu10.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 23 Dec 2022.
- ( at 17h52 )
- input file -> /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_merge-9.8/tests/TestBot_MPI24/tutoparal_tpsic_02_MPI24/tpsic_02.abi
- output file -> tpsic_02_MPI24.abo
- root for input files -> tpsic_02_MPI24i
- root for output files -> tpsic_02_MPI24o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_merge-9.8/tests/Pspdir/Psdj_paw_pbe_std/Na.xml
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_merge-9.8/tests/Pspdir/Psdj_paw_pbe_std/I.xml
DATASET 1 : space group Cm m m (# 65); Bravais oC (1-face-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 2 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 50 mpssoang = 2 mqgrid = 3702
natom = 8 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 8 n1xccc = 1 ntypat = 2
occopt = 0 xclevel = 2
- mband = 32 mffmem = 1 mkmem = 1
mpw = 3667 nfft = 125000 nkpt = 2
Pmy_natom= 1
nimage = 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 80 nfftf = 512000
================================================================================
P This job should need less than 261.645 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 7.164 Mbytes ; DEN or POT disk file : 7.815 Mbytes.
================================================================================
DATASET 2 : space group Cm m m (# 65); Bravais oC (1-face-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 2 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 50 mpssoang = 2 mqgrid = 3702
natom = 8 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 8 n1xccc = 1 ntypat = 2
occopt = 0 xclevel = 2
- mband = 32 mffmem = 1 mkmem = 1
mpw = 3667 nfft = 125000 nkpt = 2
Pmy_natom= 1
nimage = 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 80 nfftf = 512000
================================================================================
P This job should need less than 261.645 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 7.164 Mbytes ; DEN or POT disk file : 7.815 Mbytes.
================================================================================
DATASET 3 : space group Cm m m (# 65); Bravais oC (1-face-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 2 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 50 mpssoang = 2 mqgrid = 3702
natom = 8 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 8 n1xccc = 1 ntypat = 2
occopt = 0 xclevel = 2
- mband = 32 mffmem = 1 mkmem = 1
mpw = 3667 nfft = 125000 nkpt = 2
Pmy_natom= 1
nimage = 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 80 nfftf = 512000
================================================================================
P This job should need less than 261.645 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 7.164 Mbytes ; DEN or POT disk file : 7.815 Mbytes.
================================================================================
DATASET 4 : space group Cm m m (# 65); Bravais oC (1-face-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 2 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 50 mpssoang = 2 mqgrid = 3702
natom = 8 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 8 n1xccc = 1 ntypat = 2
occopt = 0 xclevel = 2
- mband = 32 mffmem = 1 mkmem = 1
mpw = 3667 nfft = 125000 nkpt = 2
Pmy_natom= 1
nimage = 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 80 nfftf = 512000
================================================================================
P This job should need less than 261.645 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 7.164 Mbytes ; DEN or POT disk file : 7.815 Mbytes.
================================================================================
DATASET 5 : space group Cm m m (# 65); Bravais oC (1-face-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 2 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 50 mpssoang = 2 mqgrid = 3702
natom = 8 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 8 n1xccc = 1 ntypat = 2
occopt = 0 xclevel = 2
- mband = 32 mffmem = 1 mkmem = 1
mpw = 3667 nfft = 125000 nkpt = 2
Pmy_natom= 1
nimage = 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 80 nfftf = 512000
================================================================================
P This job should need less than 261.645 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 7.164 Mbytes ; DEN or POT disk file : 7.815 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 3 , fftalg0 =312 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.3000000000E+01 1.3000000000E+01 1.3000000000E+01 Bohr
amu 2.29897680E+01 1.26904470E+02
bandpp 16
cellcharge1 0.0000000000E+00
cellcharge_2img1 2.5000000000E-02
cellcharge_3img1 5.0000000000E-02
cellcharge2 0.0000000000E+00
cellcharge_2img2 2.5000000000E-02
cellcharge_3img2 5.0000000000E-02
cellcharge3 0.0000000000E+00
cellcharge_2img3 2.5000000000E-02
cellcharge_3img3 5.0000000000E-02
cellcharge4 0.0000000000E+00
cellcharge_2img4 2.5000000000E-02
cellcharge_3img4 5.0000000000E-02
cellcharge5 0.0000000000E+00
cellcharge_2img5 2.5000000000E-02
cellcharge_3img5 5.0000000000E-02
densfor_pred 6
diemac 2.00000000E+00
ecut 1.70000000E+01 Hartree
- fftalg 312
iatfix 5 6
imgmov 6
ionmov 2
ixc -101130
jdtset 1 2 3 4 5
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 2.60000000E+01
mixesimgf -5.90000000E+01 8.00000000E+01 -2.00000000E+01
P mkmem 1
natfix 2
natom 8
nband 32
ndtset 5
ndynimage 3
ngfft 50 50 50
ngfftdg 80 80 80
nimage 3
nkpt 2
- npband 2
- npimage 3
- np_spkpt 4
nspden 2
nsppol 2
nstep 20
nsym 8
ntimimage 3
ntypat 2
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
occ_2img 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.975000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
occ_3img 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.950000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
occopt 0
optforces 1
paral_kgb 1
pawecutdg 4.00000000E+01 Hartree
prtden 0
prtebands 0
prteig 0
prtgsr 0
prtvol 1
prtwf 0
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 65
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
toldff 1.00000000E-06
tolimg 5.00000000E-06 Hartree
tolmxf 1.00000000E-05
typat 1 1 1 1 2 2 2 2
use_gemm_nonlop 1
useylm 1
wfoptalg 114
wtk 0.50000 0.50000
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.4396518558E+00 3.4396518558E+00
3.4396518558E+00 0.0000000000E+00 3.4396518558E+00
3.4396518558E+00 3.4396518558E+00 0.0000000000E+00
3.3020657816E+00 1.3758607423E-01 0.0000000000E+00
1.3758607423E-01 3.3020657816E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.4396518558E+00
3.4396518558E+00 3.4396518558E+00 3.4396518558E+00
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.4396518558E+00 3.4396518558E+00
3.4396518558E+00 0.0000000000E+00 3.4396518558E+00
3.4396518558E+00 3.4396518558E+00 0.0000000000E+00
3.1644797074E+00 2.7517214847E-01 0.0000000000E+00
2.7517214847E-01 3.1644797074E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.4396518558E+00
3.4396518558E+00 3.4396518558E+00 3.4396518558E+00
xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.4396518558E+00 3.4396518558E+00
3.4396518558E+00 0.0000000000E+00 3.4396518558E+00
3.4396518558E+00 3.4396518558E+00 0.0000000000E+00
3.0268936331E+00 4.1275822270E-01 0.0000000000E+00
4.1275822270E-01 3.0268936331E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.4396518558E+00
3.4396518558E+00 3.4396518558E+00 3.4396518558E+00
xangst4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.4396518558E+00 3.4396518558E+00
3.4396518558E+00 0.0000000000E+00 3.4396518558E+00
3.4396518558E+00 3.4396518558E+00 0.0000000000E+00
2.8893075589E+00 5.5034429693E-01 0.0000000000E+00
5.5034429693E-01 2.8893075589E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.4396518558E+00
3.4396518558E+00 3.4396518558E+00 3.4396518558E+00
xangst5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.4396518558E+00 3.4396518558E+00
3.4396518558E+00 0.0000000000E+00 3.4396518558E+00
3.4396518558E+00 3.4396518558E+00 0.0000000000E+00
2.7517214847E+00 6.8793037117E-01 0.0000000000E+00
6.8793037117E-01 2.7517214847E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.4396518558E+00
3.4396518558E+00 3.4396518558E+00 3.4396518558E+00
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 6.5000000000E+00 6.5000000000E+00
6.5000000000E+00 0.0000000000E+00 6.5000000000E+00
6.5000000000E+00 6.5000000000E+00 0.0000000000E+00
6.2400000000E+00 2.6000000000E-01 0.0000000000E+00
2.6000000000E-01 6.2400000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 6.5000000000E+00
6.5000000000E+00 6.5000000000E+00 6.5000000000E+00
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 6.5000000000E+00 6.5000000000E+00
6.5000000000E+00 0.0000000000E+00 6.5000000000E+00
6.5000000000E+00 6.5000000000E+00 0.0000000000E+00
5.9800000000E+00 5.2000000000E-01 0.0000000000E+00
5.2000000000E-01 5.9800000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 6.5000000000E+00
6.5000000000E+00 6.5000000000E+00 6.5000000000E+00
xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 6.5000000000E+00 6.5000000000E+00
6.5000000000E+00 0.0000000000E+00 6.5000000000E+00
6.5000000000E+00 6.5000000000E+00 0.0000000000E+00
5.7200000000E+00 7.8000000000E-01 0.0000000000E+00
7.8000000000E-01 5.7200000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 6.5000000000E+00
6.5000000000E+00 6.5000000000E+00 6.5000000000E+00
xcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 6.5000000000E+00 6.5000000000E+00
6.5000000000E+00 0.0000000000E+00 6.5000000000E+00
6.5000000000E+00 6.5000000000E+00 0.0000000000E+00
5.4600000000E+00 1.0400000000E+00 0.0000000000E+00
1.0400000000E+00 5.4600000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 6.5000000000E+00
6.5000000000E+00 6.5000000000E+00 6.5000000000E+00
xcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 6.5000000000E+00 6.5000000000E+00
6.5000000000E+00 0.0000000000E+00 6.5000000000E+00
6.5000000000E+00 6.5000000000E+00 0.0000000000E+00
5.2000000000E+00 1.3000000000E+00 0.0000000000E+00
1.3000000000E+00 5.2000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 6.5000000000E+00
6.5000000000E+00 6.5000000000E+00 6.5000000000E+00
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
4.8000000000E-01 2.0000000000E-02 0.0000000000E+00
2.0000000000E-02 4.8000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
4.6000000000E-01 4.0000000000E-02 0.0000000000E+00
4.0000000000E-02 4.6000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
xred3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
4.4000000000E-01 6.0000000000E-02 0.0000000000E+00
6.0000000000E-02 4.4000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
xred4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
4.2000000000E-01 8.0000000000E-02 0.0000000000E+00
8.0000000000E-02 4.2000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
xred5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
4.0000000000E-01 1.0000000000E-01 0.0000000000E+00
1.0000000000E-01 4.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 11.00000 53.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 24, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 8, nkpt: 2, mband: 32, nsppol: 2, nspinor: 1, nspden: 2, mpw: 3667, }
cutoff_energies: {ecut: 17.0, pawecutdg: 40.0, }
electrons: {nelect: 6.40000000E+01, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 17, paral_kgb: 1, }
...
================================================================================
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - TIME STEP 1
================================================================================
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 1/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_merge-9.8/tests/Pspdir/Psdj_paw_pbe_std/Na.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_merge-9.8/tests/Pspdir/Psdj_paw_pbe_std/Na.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_merge-9.8/tests/Pspdir/Psdj_paw_pbe_std/Na.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.60198715
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.54109E-03 BB= 0.59520E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.40530451
mmax= 2001
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1768 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_merge-9.8/tests/Pspdir/Psdj_paw_pbe_std/I.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_merge-9.8/tests/Pspdir/Psdj_paw_pbe_std/I.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_merge-9.8/tests/Pspdir/Psdj_paw_pbe_std/I.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 2.30022271
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2000 , AA= 0.12610E-03 BB= 0.66836E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.10879093
mmax= 2000
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1792 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
2.59167868E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.46507301362 -2.395E+02 5.238E-07 2.339E+00 5.167E-04 5.167E-04
ETOT 2 -239.44911729396 1.596E-02 3.237E-12 3.611E-01 9.330E-04 1.304E-03
ETOT 3 -239.44980712649 -6.898E-04 4.553E-10 6.109E-02 2.792E-04 1.024E-03
ETOT 4 -239.45016661595 -3.595E-04 1.815E-10 1.462E-03 2.086E-04 9.241E-04
ETOT 5 -239.45018494104 -1.833E-05 9.543E-12 1.090E-04 8.440E-05 8.937E-04
ETOT 6 -239.45018790838 -2.967E-06 1.622E-12 7.826E-07 2.134E-05 8.902E-04
ETOT 7 -239.45018794899 -4.061E-08 4.122E-14 9.339E-08 9.838E-07 8.910E-04
ETOT 8 -239.45018795241 -3.418E-09 1.534E-15 8.377E-09 3.946E-07 8.914E-04
At SCF step 8, forces are converged :
for the second time, max diff in force= 3.946E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.31178739E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.31178739E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.61617358E-05 sigma(2 1)= 7.64112810E-07
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -3.418E-09, res2: 8.377E-09, residm: 1.534E-15, diffor: 3.946E-07, }
etotal : -2.39450188E+02
entropy : 0.00000000E+00
fermie : -1.66309010E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.31178739E-05, 7.64112810E-07, 0.00000000E+00, ]
- [ 7.64112810E-07, 7.31178739E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.61617358E-05, ]
pressure_GPa: -2.1811E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Na]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Na]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Na]
- [ 4.8000E-01, 2.0000E-02, 0.0000E+00, I]
- [ 2.0000E-02, 4.8000E-01, 0.0000E+00, I]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, I]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 1.74423731E-05, 1.74423731E-05, -1.55344917E-29, ]
- [ 2.75691172E-04, -2.75691172E-04, -4.97103734E-28, ]
- [ -2.75691172E-04, 2.75691172E-04, 4.97103734E-28, ]
- [ -1.74423731E-05, -1.74423731E-05, 1.55344917E-29, ]
- [ 2.95228184E-03, -2.95228184E-03, -3.97682987E-27, ]
- [ -2.95228184E-03, 2.95228184E-03, 3.97682987E-27, ]
- [ -8.91394628E-04, -8.91394628E-04, -2.48551867E-28, ]
- [ 8.91394628E-04, 8.91394628E-04, 2.48551867E-28, ]
force_length_stats: {min: 2.46672406E-05, max: 4.17515701E-03, mean: 1.46258321E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.803631 3.803631 7.607263 0.000000
2 1.60199 3.803435 3.803435 7.606870 -0.000000
3 1.60199 3.803435 3.803435 7.606870 -0.000000
4 1.60199 3.803631 3.803631 7.607263 -0.000000
5 2.30022 1.999894 1.999894 3.999788 -0.000000
6 2.30022 1.999894 1.999894 3.999788 -0.000000
7 2.30022 1.995432 1.995432 3.990864 0.000000
8 2.30022 1.995432 1.995432 3.990864 0.000000
---------------------------------------------------------------------
Sum: 23.204785 23.204785 46.409571 -0.000000
Total magnetization (from the atomic spheres): -0.000000
Total magnetization (exact up - dn): -0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.537337782493802
Compensation charge over fine fft grid = 11.537078336303203
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05194 0.22856 0.00049 0.00000 0.00049 -0.00005 0.00000 -0.00005
0.22856 -0.01907 -0.00008 0.00000 -0.00008 0.00001 0.00000 0.00001
0.00049 -0.00008 -1.63570 0.00000 0.00000 0.11268 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63571 0.00000 0.00000 0.11268 0.00000
0.00049 -0.00008 0.00000 0.00000 -1.63570 -0.00000 0.00000 0.11268
-0.00005 0.00001 0.11268 0.00000 -0.00000 -0.00593 0.00000 0.00000
0.00000 0.00000 0.00000 0.11268 0.00000 0.00000 -0.00593 0.00000
-0.00005 0.00001 -0.00000 0.00000 0.11268 0.00000 0.00000 -0.00593
Atom # 1 - Spin component 2
-2.05194 0.22856 0.00049 0.00000 0.00049 -0.00005 0.00000 -0.00005
0.22856 -0.01907 -0.00008 0.00000 -0.00008 0.00001 0.00000 0.00001
0.00049 -0.00008 -1.63570 0.00000 0.00000 0.11268 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63571 0.00000 0.00000 0.11268 0.00000
0.00049 -0.00008 0.00000 0.00000 -1.63570 -0.00000 0.00000 0.11268
-0.00005 0.00001 0.11268 0.00000 -0.00000 -0.00593 0.00000 0.00000
0.00000 0.00000 0.00000 0.11268 0.00000 0.00000 -0.00593 0.00000
-0.00005 0.00001 -0.00000 0.00000 0.11268 0.00000 0.00000 -0.00593
Atom # 8 - Spin component 1
-1.04040 2.45567 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00003
2.45567 -7.38036 -0.00002 0.00000 -0.00002 0.00012 0.00000 0.00012
0.00000 -0.00002 -0.33058 0.00000 0.00000 1.33645 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33645 0.00000
0.00000 -0.00002 0.00000 0.00000 -0.33058 -0.00000 0.00000 1.33645
-0.00003 0.00012 1.33645 0.00000 -0.00000 -6.50925 0.00000 0.00000
0.00000 0.00000 0.00000 1.33645 0.00000 0.00000 -6.50925 0.00000
-0.00003 0.00012 -0.00000 0.00000 1.33645 0.00000 0.00000 -6.50925
Atom # 8 - Spin component 2
-1.04040 2.45567 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00003
2.45567 -7.38036 -0.00002 0.00000 -0.00002 0.00012 0.00000 0.00012
0.00000 -0.00002 -0.33058 0.00000 0.00000 1.33645 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33645 0.00000
0.00000 -0.00002 0.00000 0.00000 -0.33058 -0.00000 0.00000 1.33645
-0.00003 0.00012 1.33645 0.00000 -0.00000 -6.50925 0.00000 0.00000
0.00000 0.00000 0.00000 1.33645 0.00000 0.00000 -6.50925 0.00000
-0.00003 0.00012 -0.00000 0.00000 1.33645 0.00000 0.00000 -6.50925
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00913 0.03796 -0.00002 0.00000 -0.00002 -0.00148 0.00000 -0.00148
0.03796 0.13978 -0.00090 0.00000 -0.00090 0.02377 0.00000 0.02377
-0.00002 -0.00090 1.00638 0.00000 -0.00000 0.03068 0.00000 -0.00001
0.00000 0.00000 0.00000 1.00638 0.00000 0.00000 0.03061 0.00000
-0.00002 -0.00090 -0.00000 0.00000 1.00638 -0.00001 0.00000 0.03068
-0.00148 0.02377 0.03068 0.00000 -0.00001 0.15430 0.00000 0.00134
0.00000 0.00000 0.00000 0.03061 0.00000 0.00000 0.14771 0.00000
-0.00148 0.02377 -0.00001 0.00000 0.03068 0.00134 0.00000 0.15430
Atom # 1 - Spin component 2
1.00913 0.03796 -0.00002 0.00000 -0.00002 -0.00148 0.00000 -0.00148
0.03796 0.13978 -0.00090 0.00000 -0.00090 0.02377 0.00000 0.02377
-0.00002 -0.00090 1.00638 0.00000 -0.00000 0.03068 0.00000 -0.00001
0.00000 0.00000 0.00000 1.00638 0.00000 0.00000 0.03061 0.00000
-0.00002 -0.00090 -0.00000 0.00000 1.00638 -0.00001 0.00000 0.03068
-0.00148 0.02377 0.03068 0.00000 -0.00001 0.15430 0.00000 0.00134
0.00000 0.00000 0.00000 0.03061 0.00000 0.00000 0.14771 0.00000
-0.00148 0.02377 -0.00001 0.00000 0.03068 0.00134 0.00000 0.15430
Atom # 8 - Spin component 1
0.97647 0.00390 -0.00132 0.00000 -0.00132 0.00000 0.00000 0.00000
0.00390 0.00007 0.00021 0.00000 0.00021 0.00000 0.00000 0.00000
-0.00132 0.00021 0.89233 0.00000 -0.00001 0.00405 0.00000 -0.00000
0.00000 0.00000 0.00000 0.89251 0.00000 0.00000 0.00404 0.00000
-0.00132 0.00021 -0.00001 0.00000 0.89233 -0.00000 0.00000 0.00405
0.00000 0.00000 0.00405 0.00000 -0.00000 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00404 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00000 0.00000 0.00405 -0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97647 0.00390 -0.00132 0.00000 -0.00132 0.00000 0.00000 0.00000
0.00390 0.00007 0.00021 0.00000 0.00021 0.00000 0.00000 0.00000
-0.00132 0.00021 0.89233 0.00000 -0.00001 0.00405 0.00000 -0.00000
0.00000 0.00000 0.00000 0.89251 0.00000 0.00000 0.00404 0.00000
-0.00132 0.00021 -0.00001 0.00000 0.89233 -0.00000 0.00000 0.00405
0.00000 0.00000 0.00405 0.00000 -0.00000 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00404 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00000 0.00000 0.00405 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.546E-17; max= 15.343E-16
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.000000000000
0.480000000000 0.020000000000 0.000000000000
0.020000000000 0.480000000000 0.000000000000
0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 1.6433E-02; max dE/dt= 3.8380E-02; dE/dt below (all hartree)
1 -0.000226750850 -0.000226750850 0.000000000000
2 -0.003583985242 0.003583985242 0.000000000000
3 0.003583985242 -0.003583985242 -0.000000000000
4 0.000226750850 0.000226750850 -0.000000000000
5 -0.038379663890 0.038379663890 0.000000000000
6 0.038379663890 -0.038379663890 -0.000000000000
7 0.011588130160 0.011588130160 0.000000000000
8 -0.011588130160 -0.011588130160 -0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 3.43965185583500 3.43965185583500
3 3.43965185583500 0.00000000000000 3.43965185583500
4 3.43965185583500 3.43965185583500 0.00000000000000
5 3.30206578160160 0.13758607423340 0.00000000000000
6 0.13758607423340 3.30206578160160 0.00000000000000
7 0.00000000000000 0.00000000000000 3.43965185583500
8 3.43965185583500 3.43965185583500 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00001744237309 0.00001744237309 -0.00000000000000
2 0.00027569117248 -0.00027569117248 -0.00000000000000
3 -0.00027569117248 0.00027569117248 0.00000000000000
4 -0.00001744237309 -0.00001744237309 0.00000000000000
5 0.00295228183769 -0.00295228183769 -0.00000000000000
6 -0.00295228183769 0.00295228183769 0.00000000000000
7 -0.00089139462768 -0.00089139462768 -0.00000000000000
8 0.00089139462768 0.00089139462768 0.00000000000000
frms,max,avg= 4.3992278E-04 8.9139463E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00089692281102 0.00089692281102 -0.00000000000000
2 0.01417660889257 -0.01417660889257 -0.00000000000000
3 -0.01417660889257 0.01417660889257 0.00000000000000
4 -0.00089692281102 -0.00089692281102 0.00000000000000
5 0.15181242321905 -0.15181242321905 -0.00000000000000
6 -0.15181242321905 0.15181242321905 0.00000000000000
7 -0.04583735087401 -0.04583735087401 -0.00000000000000
8 0.04583735087401 0.04583735087401 0.00000000000000
frms,max,avg= 2.2621737E-02 4.5837351E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.16631 Average Vxc (hartree)= -0.25549
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03334 -2.03333 -2.03283 -2.03283 -1.00090 -1.00090 -1.00089 -1.00089
-1.00089 -1.00088 -1.00041 -1.00041 -1.00040 -1.00040 -1.00039 -1.00038
-0.55143 -0.54752 -0.54695 -0.54662 -0.21340 -0.21246 -0.21240 -0.19926
-0.18969 -0.18745 -0.18541 -0.17787 -0.17705 -0.17617 -0.16730 -0.16631
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03334 -2.03333 -2.03283 -2.03283 -1.00090 -1.00090 -1.00089 -1.00089
-1.00089 -1.00088 -1.00041 -1.00041 -1.00040 -1.00040 -1.00039 -1.00038
-0.55143 -0.54752 -0.54695 -0.54662 -0.21340 -0.21246 -0.21240 -0.19926
-0.18969 -0.18745 -0.18541 -0.17787 -0.17705 -0.17617 -0.16730 -0.16631
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98505759398163E+01
hartree : 8.47420206313234E+01
xc : -2.77770924757723E+01
Ewald energy : -1.12692373567290E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82139240839697E+02
spherical_terms : -6.32304217451625E+01
total_energy : -2.39450088377876E+02
total_energy_eV : -6.51576827016132E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91950092730795E+01
Ewald energy : -1.12692373567290E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.34573835898264E+01
spherical_terms : -5.90186520111970E+00
total_energy_dc : -2.39450187952410E+02
total_energy_dc_eV : -6.51577097972218E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.31178739E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.31178739E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.61617358E-05 sigma(2 1)= 7.64112810E-07
-Cartesian components of stress tensor (GPa) [Pressure= -2.1811E+00 GPa]
- sigma(1 1)= 2.15120176E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.15120176E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.24075525E+00 sigma(2 1)= 2.24809713E-02
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 2/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_merge-9.8/tests/Pspdir/Psdj_paw_pbe_std/Na.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_merge-9.8/tests/Pspdir/Psdj_paw_pbe_std/Na.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_merge-9.8/tests/Pspdir/Psdj_paw_pbe_std/Na.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.60198715
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.54109E-03 BB= 0.59520E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.40530451
mmax= 2001
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1768 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_merge-9.8/tests/Pspdir/Psdj_paw_pbe_std/I.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_merge-9.8/tests/Pspdir/Psdj_paw_pbe_std/I.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_merge-9.8/tests/Pspdir/Psdj_paw_pbe_std/I.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 2.30022271
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2000 , AA= 0.12610E-03 BB= 0.66836E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.10879093
mmax= 2000
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1792 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
2.59167868E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.46037359569 -2.395E+02 5.238E-07 2.287E+00 5.122E-04 5.122E-04
ETOT 2 -239.44495863737 1.541E-02 3.159E-12 3.552E-01 9.263E-04 1.289E-03
ETOT 3 -239.44564865756 -6.900E-04 4.477E-10 5.992E-02 2.742E-04 1.015E-03
ETOT 4 -239.44600361538 -3.550E-04 1.847E-10 1.460E-03 2.080E-04 9.152E-04
ETOT 5 -239.44602186163 -1.825E-05 9.798E-12 1.077E-04 8.424E-05 8.851E-04
ETOT 6 -239.44602479262 -2.931E-06 1.620E-12 7.793E-07 2.133E-05 8.815E-04
ETOT 7 -239.44602483277 -4.016E-08 4.197E-14 8.678E-08 9.690E-07 8.824E-04
ETOT 8 -239.44602483613 -3.359E-09 1.607E-15 7.597E-09 3.911E-07 8.827E-04
At SCF step 8, forces are converged :
for the second time, max diff in force= 3.911E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.35658381E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.35658381E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.65986730E-05 sigma(2 1)= 3.51980391E-07
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -3.359E-09, res2: 7.597E-09, residm: 1.607E-15, diffor: 3.911E-07, }
etotal : -2.39446025E+02
entropy : 0.00000000E+00
fermie : -1.66389135E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.35658381E-05, 3.51980391E-07, 0.00000000E+00, ]
- [ 3.51980391E-07, 7.35658381E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.65986730E-05, ]
pressure_GPa: -2.1941E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Na]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Na]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Na]
- [ 4.8000E-01, 2.0000E-02, 0.0000E+00, I]
- [ 2.0000E-02, 4.8000E-01, 0.0000E+00, I]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, I]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 1.02464750E-05, 1.02464750E-05, 1.55344917E-29, ]
- [ 2.74719067E-04, -2.74719067E-04, -4.97103734E-28, ]
- [ -2.74719067E-04, 2.74719067E-04, 4.97103734E-28, ]
- [ -1.02464750E-05, -1.02464750E-05, -1.55344917E-29, ]
- [ 2.90021606E-03, -2.90021606E-03, 3.97682987E-27, ]
- [ -2.90021606E-03, 2.90021606E-03, -3.97682987E-27, ]
- [ -8.82703606E-04, -8.82703606E-04, 2.48551867E-28, ]
- [ 8.82703606E-04, 8.82703606E-04, -2.48551867E-28, ]
force_length_stats: {min: 1.44907040E-05, max: 4.10152489E-03, mean: 1.43821461E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.803605 3.803606 7.607211 -0.000001
2 1.60199 3.803410 3.803409 7.606819 0.000001
3 1.60199 3.803410 3.803409 7.606819 0.000001
4 1.60199 3.803605 3.803606 7.607211 -0.000001
5 2.30022 1.997282 2.001051 3.998333 -0.003768
6 2.30022 1.997282 2.001051 3.998333 -0.003768
7 2.30022 1.993345 1.996233 3.989578 -0.002888
8 2.30022 1.993345 1.996233 3.989578 -0.002888
---------------------------------------------------------------------
Sum: 23.195284 23.208597 46.403881 -0.013313
Total magnetization (from the atomic spheres): -0.013313
Total magnetization (exact up - dn): -0.025000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.537083261875694
Compensation charge over fine fft grid = 11.536823938403602
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05190 0.22855 0.00049 0.00000 0.00049 -0.00005 0.00000 -0.00005
0.22855 -0.01906 -0.00008 0.00000 -0.00008 0.00001 0.00000 0.00001
0.00049 -0.00008 -1.63563 0.00000 0.00000 0.11267 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63563 0.00000 0.00000 0.11267 0.00000
0.00049 -0.00008 0.00000 0.00000 -1.63563 -0.00000 0.00000 0.11267
-0.00005 0.00001 0.11267 0.00000 -0.00000 -0.00593 0.00000 0.00000
0.00000 0.00000 0.00000 0.11267 0.00000 0.00000 -0.00593 0.00000
-0.00005 0.00001 -0.00000 0.00000 0.11267 0.00000 0.00000 -0.00593
Atom # 1 - Spin component 2
-2.05190 0.22855 0.00049 0.00000 0.00049 -0.00005 0.00000 -0.00005
0.22855 -0.01906 -0.00008 0.00000 -0.00008 0.00001 0.00000 0.00001
0.00049 -0.00008 -1.63563 0.00000 0.00000 0.11267 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63563 0.00000 0.00000 0.11267 0.00000
0.00049 -0.00008 0.00000 0.00000 -1.63563 -0.00000 0.00000 0.11267
-0.00005 0.00001 0.11267 0.00000 -0.00000 -0.00593 0.00000 0.00000
0.00000 0.00000 0.00000 0.11267 0.00000 0.00000 -0.00593 0.00000
-0.00005 0.00001 -0.00000 0.00000 0.11267 0.00000 0.00000 -0.00593
Atom # 8 - Spin component 1
-1.04036 2.45556 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00004
2.45556 -7.38002 -0.00002 0.00000 -0.00002 0.00012 0.00000 0.00012
0.00000 -0.00002 -0.33058 0.00000 0.00000 1.33642 0.00000 0.00000
0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33642 0.00000
0.00000 -0.00002 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33642
-0.00004 0.00012 1.33642 0.00000 0.00000 -6.50910 0.00000 -0.00000
0.00000 0.00000 0.00000 1.33642 0.00000 0.00000 -6.50910 0.00000
-0.00004 0.00012 0.00000 0.00000 1.33642 -0.00000 0.00000 -6.50910
Atom # 8 - Spin component 2
-1.04034 2.45552 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00004
2.45552 -7.37994 -0.00002 0.00000 -0.00002 0.00012 0.00000 0.00012
0.00000 -0.00002 -0.33057 0.00000 -0.00000 1.33639 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33057 0.00000 0.00000 1.33639 0.00000
0.00000 -0.00002 -0.00000 0.00000 -0.33057 0.00001 0.00000 1.33639
-0.00004 0.00012 1.33639 0.00000 0.00001 -6.50899 0.00000 -0.00006
0.00000 0.00000 0.00000 1.33639 0.00000 0.00000 -6.50898 0.00000
-0.00004 0.00012 0.00001 0.00000 1.33639 -0.00006 0.00000 -6.50899
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00913 0.03795 -0.00002 0.00000 -0.00002 -0.00147 0.00000 -0.00147
0.03795 0.13952 -0.00089 0.00000 -0.00089 0.02376 0.00000 0.02376
-0.00002 -0.00089 1.00638 0.00000 -0.00000 0.03069 0.00000 0.00000
0.00000 0.00000 0.00000 1.00637 0.00000 0.00000 0.03060 0.00000
-0.00002 -0.00089 -0.00000 0.00000 1.00638 0.00000 0.00000 0.03069
-0.00147 0.02376 0.03069 0.00000 0.00000 0.15384 0.00000 0.00153
0.00000 0.00000 0.00000 0.03060 0.00000 0.00000 0.14740 0.00000
-0.00147 0.02376 0.00000 0.00000 0.03069 0.00153 0.00000 0.15384
Atom # 1 - Spin component 2
1.00913 0.03795 -0.00002 0.00000 -0.00002 -0.00147 0.00000 -0.00147
0.03795 0.13936 -0.00089 0.00000 -0.00089 0.02374 0.00000 0.02374
-0.00002 -0.00089 1.00638 0.00000 -0.00000 0.03068 0.00000 0.00000
0.00000 0.00000 0.00000 1.00637 0.00000 0.00000 0.03060 0.00000
-0.00002 -0.00089 -0.00000 0.00000 1.00638 0.00000 0.00000 0.03068
-0.00147 0.02374 0.03068 0.00000 0.00000 0.15387 0.00000 0.00134
0.00000 0.00000 0.00000 0.03060 0.00000 0.00000 0.14741 0.00000
-0.00147 0.02374 0.00000 0.00000 0.03068 0.00134 0.00000 0.15387
Atom # 8 - Spin component 1
0.97656 0.00386 -0.00131 0.00000 -0.00131 0.00000 0.00000 0.00000
0.00386 0.00007 0.00021 0.00000 0.00021 0.00000 0.00000 0.00000
-0.00131 0.00021 0.89090 0.00000 0.00170 0.00402 0.00000 0.00000
0.00000 0.00000 0.00000 0.89073 0.00000 0.00000 0.00401 0.00000
-0.00131 0.00021 0.00170 0.00000 0.89090 0.00000 0.00000 0.00402
0.00000 0.00000 0.00402 0.00000 0.00000 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00401 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 0.00000 0.00000 0.00402 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97661 0.00390 -0.00131 0.00000 -0.00131 0.00000 0.00000 0.00000
0.00390 0.00007 0.00021 0.00000 0.00021 0.00000 0.00000 0.00000
-0.00131 0.00021 0.89284 0.00000 -0.00009 0.00403 0.00000 -0.00000
0.00000 0.00000 0.00000 0.89299 0.00000 0.00000 0.00403 0.00000
-0.00131 0.00021 -0.00009 0.00000 0.89284 -0.00000 0.00000 0.00403
0.00000 0.00000 0.00403 0.00000 -0.00000 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00403 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00000 0.00000 0.00403 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 28.151E-17; max= 16.072E-16
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.000000000000
0.480000000000 0.020000000000 0.000000000000
0.020000000000 0.480000000000 0.000000000000
0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 1.6155E-02; max dE/dt= 3.7703E-02; dE/dt below (all hartree)
1 -0.000133204176 -0.000133204176 -0.000000000000
2 -0.003571347865 0.003571347865 0.000000000000
3 0.003571347865 -0.003571347865 -0.000000000000
4 0.000133204176 0.000133204176 0.000000000000
5 -0.037702808801 0.037702808801 -0.000000000000
6 0.037702808801 -0.037702808801 0.000000000000
7 0.011475146883 0.011475146883 -0.000000000000
8 -0.011475146883 -0.011475146883 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 3.43965185583500 3.43965185583500
3 3.43965185583500 0.00000000000000 3.43965185583500
4 3.43965185583500 3.43965185583500 0.00000000000000
5 3.30206578160160 0.13758607423340 0.00000000000000
6 0.13758607423340 3.30206578160160 0.00000000000000
7 0.00000000000000 0.00000000000000 3.43965185583500
8 3.43965185583500 3.43965185583500 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00001024647504 0.00001024647504 0.00000000000000
2 0.00027471906656 -0.00027471906656 -0.00000000000000
3 -0.00027471906656 0.00027471906656 0.00000000000000
4 -0.00001024647504 -0.00001024647504 -0.00000000000000
5 0.00290021606163 -0.00290021606163 0.00000000000000
6 -0.00290021606163 0.00290021606163 -0.00000000000000
7 -0.00088270360641 -0.00088270360641 0.00000000000000
8 0.00088270360641 0.00088270360641 -0.00000000000000
frms,max,avg= 4.3582392E-04 8.8270361E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00052689488698 0.00052689488698 0.00000000000000
2 0.01412662120094 -0.01412662120094 -0.00000000000000
3 -0.01412662120094 0.01412662120094 0.00000000000000
4 -0.00052689488698 -0.00052689488698 -0.00000000000000
5 0.14913509359243 -0.14913509359243 0.00000000000000
6 -0.14913509359243 0.14913509359243 -0.00000000000000
7 -0.04539044062905 -0.04539044062905 0.00000000000000
8 0.04539044062905 0.04539044062905 -0.00000000000000
frms,max,avg= 2.2410965E-02 4.5390441E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.16639 Average Vxc (hartree)= -0.25539
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03311 -2.03310 -2.03268 -2.03268 -1.00068 -1.00068 -1.00067 -1.00066
-1.00066 -1.00065 -1.00026 -1.00026 -1.00026 -1.00025 -1.00024 -1.00024
-0.55155 -0.54760 -0.54704 -0.54682 -0.21344 -0.21247 -0.21237 -0.19926
-0.18967 -0.18753 -0.18541 -0.17788 -0.17713 -0.17621 -0.16735 -0.16639
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03311 -2.03310 -2.03268 -2.03268 -1.00068 -1.00068 -1.00067 -1.00066
-1.00066 -1.00065 -1.00026 -1.00026 -1.00025 -1.00025 -1.00024 -1.00024
-0.55169 -0.54773 -0.54717 -0.54698 -0.21360 -0.21259 -0.21251 -0.19934
-0.18975 -0.18762 -0.18549 -0.17802 -0.17726 -0.17641 -0.16747 -0.16662
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98436169235682E+01
hartree : 8.47421247161959E+01
xc : -2.77691771529905E+01
Ewald energy : -1.12692373567290E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82137667936761E+02
spherical_terms : -6.32288947173165E+01
total_energy : -2.39445928055688E+02
total_energy_eV : -6.51565506203727E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91886519029829E+01
Ewald energy : -1.12692373567290E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.34598446475205E+01
spherical_terms : -5.90159839724468E+00
total_energy_dc : -2.39446024836132E+02
total_energy_dc_eV : -6.51565769556709E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.35658381E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.35658381E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.65986730E-05 sigma(2 1)= 3.51980391E-07
-Cartesian components of stress tensor (GPa) [Pressure= -2.1941E+00 GPa]
- sigma(1 1)= 2.16438132E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.16438132E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.25361039E+00 sigma(2 1)= 1.03556189E-02
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 3/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_merge-9.8/tests/Pspdir/Psdj_paw_pbe_std/Na.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_merge-9.8/tests/Pspdir/Psdj_paw_pbe_std/Na.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_merge-9.8/tests/Pspdir/Psdj_paw_pbe_std/Na.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.60198715
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.54109E-03 BB= 0.59520E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.40530451
mmax= 2001
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1768 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_merge-9.8/tests/Pspdir/Psdj_paw_pbe_std/I.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_merge-9.8/tests/Pspdir/Psdj_paw_pbe_std/I.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_merge-9.8/tests/Pspdir/Psdj_paw_pbe_std/I.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 2.30022271
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2000 , AA= 0.12610E-03 BB= 0.66836E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.10879093
mmax= 2000
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1792 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
2.59167868E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.45567417776 -2.395E+02 5.238E-07 2.236E+00 5.078E-04 5.078E-04
ETOT 2 -239.44079785780 1.488E-02 3.081E-12 3.496E-01 9.195E-04 1.274E-03
ETOT 3 -239.44148825168 -6.904E-04 4.402E-10 5.874E-02 2.691E-04 1.005E-03
ETOT 4 -239.44183881763 -3.506E-04 1.876E-10 1.459E-03 2.072E-04 9.062E-04
ETOT 5 -239.44185700401 -1.819E-05 9.980E-12 1.063E-04 8.412E-05 8.763E-04
ETOT 6 -239.44185989937 -2.895E-06 1.620E-12 7.890E-07 2.131E-05 8.727E-04
ETOT 7 -239.44185993925 -3.989E-08 4.222E-14 8.313E-08 9.557E-07 8.736E-04
ETOT 8 -239.44185994253 -3.276E-09 1.864E-15 7.040E-09 3.922E-07 8.739E-04
At SCF step 8, forces are converged :
for the second time, max diff in force= 3.922E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.40139108E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.40139108E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.70364814E-05 sigma(2 1)= -5.86415048E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -3.276E-09, res2: 7.040E-09, residm: 1.864E-15, diffor: 3.922E-07, }
etotal : -2.39441860E+02
entropy : 0.00000000E+00
fermie : -1.66466718E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.40139108E-05, -5.86415048E-08, 0.00000000E+00, ]
- [ -5.86415048E-08, 7.40139108E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.70364814E-05, ]
pressure_GPa: -2.2072E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Na]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Na]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Na]
- [ 4.8000E-01, 2.0000E-02, 0.0000E+00, I]
- [ 2.0000E-02, 4.8000E-01, 0.0000E+00, I]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, I]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 3.08076278E-06, 3.08076278E-06, -1.55344917E-29, ]
- [ 2.73768187E-04, -2.73768187E-04, -4.97103734E-28, ]
- [ -2.73768187E-04, 2.73768187E-04, 4.97103734E-28, ]
- [ -3.08076278E-06, -3.08076278E-06, 1.55344917E-29, ]
- [ 2.84907291E-03, -2.84907291E-03, 3.97682987E-27, ]
- [ -2.84907291E-03, 2.84907291E-03, -3.97682987E-27, ]
- [ -8.73916387E-04, -8.73916387E-04, 2.48551867E-28, ]
- [ 8.73916387E-04, 8.73916387E-04, -2.48551867E-28, ]
force_length_stats: {min: 4.35685651E-06, max: 4.02919755E-03, mean: 1.41415638E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.803579 3.803580 7.607159 -0.000001
2 1.60199 3.803384 3.803383 7.606768 0.000001
3 1.60199 3.803384 3.803383 7.606768 0.000001
4 1.60199 3.803579 3.803580 7.607159 -0.000001
5 2.30022 1.994696 2.002188 3.996884 -0.007491
6 2.30022 1.994696 2.002188 3.996884 -0.007491
7 2.30022 1.991228 1.997054 3.988282 -0.005825
8 2.30022 1.991228 1.997054 3.988282 -0.005825
---------------------------------------------------------------------
Sum: 23.185776 23.212410 46.398185 -0.026634
Total magnetization (from the atomic spheres): -0.026634
Total magnetization (exact up - dn): -0.050000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.536830076638587
Compensation charge over fine fft grid = 11.536569133877393
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05185 0.22854 0.00049 0.00000 0.00049 -0.00005 0.00000 -0.00005
0.22854 -0.01906 -0.00008 0.00000 -0.00008 0.00001 0.00000 0.00001
0.00049 -0.00008 -1.63555 0.00000 0.00000 0.11266 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63556 0.00000 0.00000 0.11266 0.00000
0.00049 -0.00008 0.00000 0.00000 -1.63555 -0.00000 0.00000 0.11266
-0.00005 0.00001 0.11266 0.00000 -0.00000 -0.00593 0.00000 0.00000
0.00000 0.00000 0.00000 0.11266 0.00000 0.00000 -0.00593 0.00000
-0.00005 0.00001 -0.00000 0.00000 0.11266 0.00000 0.00000 -0.00593
Atom # 1 - Spin component 2
-2.05186 0.22854 0.00049 0.00000 0.00049 -0.00005 0.00000 -0.00005
0.22854 -0.01906 -0.00008 0.00000 -0.00008 0.00001 0.00000 0.00001
0.00049 -0.00008 -1.63555 0.00000 0.00000 0.11266 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63556 0.00000 0.00000 0.11266 0.00000
0.00049 -0.00008 0.00000 0.00000 -1.63555 -0.00000 0.00000 0.11266
-0.00005 0.00001 0.11266 0.00000 -0.00000 -0.00593 0.00000 0.00000
0.00000 0.00000 0.00000 0.11266 0.00000 0.00000 -0.00593 0.00000
-0.00005 0.00001 -0.00000 0.00000 0.11266 0.00000 0.00000 -0.00593
Atom # 8 - Spin component 1
-1.04032 2.45544 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00004
2.45544 -7.37966 -0.00002 0.00000 -0.00002 0.00013 0.00000 0.00013
0.00000 -0.00002 -0.33057 0.00000 0.00000 1.33640 0.00000 0.00000
0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33640 0.00000
0.00000 -0.00002 0.00000 0.00000 -0.33057 0.00000 0.00000 1.33640
-0.00004 0.00013 1.33640 0.00000 0.00000 -6.50894 0.00000 -0.00001
0.00000 0.00000 0.00000 1.33640 0.00000 0.00000 -6.50894 0.00000
-0.00004 0.00013 0.00000 0.00000 1.33640 -0.00001 0.00000 -6.50894
Atom # 8 - Spin component 2
-1.04028 2.45535 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00004
2.45535 -7.37951 -0.00002 0.00000 -0.00002 0.00013 0.00000 0.00013
0.00000 -0.00002 -0.33056 0.00000 -0.00001 1.33634 0.00000 0.00003
0.00000 0.00000 0.00000 -0.33056 0.00000 0.00000 1.33633 0.00000
0.00000 -0.00002 -0.00001 0.00000 -0.33056 0.00003 0.00000 1.33634
-0.00004 0.00013 1.33634 0.00000 0.00003 -6.50871 0.00000 -0.00013
0.00000 0.00000 0.00000 1.33633 0.00000 0.00000 -6.50869 0.00000
-0.00004 0.00013 0.00003 0.00000 1.33634 -0.00013 0.00000 -6.50871
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00912 0.03795 -0.00002 0.00000 -0.00002 -0.00147 0.00000 -0.00147
0.03795 0.13926 -0.00089 0.00000 -0.00089 0.02376 0.00000 0.02376
-0.00002 -0.00089 1.00638 0.00000 -0.00000 0.03071 0.00000 0.00001
0.00000 0.00000 0.00000 1.00637 0.00000 0.00000 0.03060 0.00000
-0.00002 -0.00089 -0.00000 0.00000 1.00638 0.00001 0.00000 0.03071
-0.00147 0.02376 0.03071 0.00000 0.00001 0.15339 0.00000 0.00172
0.00000 0.00000 0.00000 0.03060 0.00000 0.00000 0.14708 0.00000
-0.00147 0.02376 0.00001 0.00000 0.03071 0.00172 0.00000 0.15339
Atom # 1 - Spin component 2
1.00912 0.03795 -0.00002 0.00000 -0.00002 -0.00147 0.00000 -0.00147
0.03795 0.13894 -0.00089 0.00000 -0.00089 0.02372 0.00000 0.02372
-0.00002 -0.00089 1.00638 0.00000 -0.00000 0.03069 0.00000 0.00002
0.00000 0.00000 0.00000 1.00637 0.00000 0.00000 0.03058 0.00000
-0.00002 -0.00089 -0.00000 0.00000 1.00638 0.00002 0.00000 0.03069
-0.00147 0.02372 0.03069 0.00000 0.00002 0.15345 0.00000 0.00134
0.00000 0.00000 0.00000 0.03058 0.00000 0.00000 0.14710 0.00000
-0.00147 0.02372 0.00002 0.00000 0.03069 0.00134 0.00000 0.15345
Atom # 8 - Spin component 1
0.97665 0.00383 -0.00131 0.00000 -0.00131 0.00000 0.00000 0.00000
0.00383 0.00007 0.00021 0.00000 0.00021 0.00000 0.00000 0.00000
-0.00131 0.00021 0.88942 0.00000 0.00346 0.00399 0.00000 0.00001
0.00000 0.00000 0.00000 0.88894 0.00000 0.00000 0.00398 0.00000
-0.00131 0.00021 0.00346 0.00000 0.88942 0.00001 0.00000 0.00399
0.00000 0.00000 0.00399 0.00000 0.00001 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00398 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 0.00001 0.00000 0.00399 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97675 0.00389 -0.00131 0.00000 -0.00131 0.00000 0.00000 0.00000
0.00389 0.00007 0.00021 0.00000 0.00021 0.00000 0.00000 0.00000
-0.00131 0.00021 0.89336 0.00000 -0.00018 0.00402 0.00000 -0.00000
0.00000 0.00000 0.00000 0.89347 0.00000 0.00000 0.00402 0.00000
-0.00131 0.00021 -0.00018 0.00000 0.89336 -0.00000 0.00000 0.00402
0.00000 0.00000 0.00402 0.00000 -0.00000 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00402 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00000 0.00000 0.00402 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.802E-17; max= 18.643E-16
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.000000000000
0.480000000000 0.020000000000 0.000000000000
0.020000000000 0.480000000000 0.000000000000
0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 1.5883E-02; max dE/dt= 3.7038E-02; dE/dt below (all hartree)
1 -0.000040049916 -0.000040049916 0.000000000000
2 -0.003558986429 0.003558986429 0.000000000000
3 0.003558986429 -0.003558986429 -0.000000000000
4 0.000040049916 0.000040049916 -0.000000000000
5 -0.037037947879 0.037037947879 -0.000000000000
6 0.037037947879 -0.037037947879 0.000000000000
7 0.011360913034 0.011360913034 -0.000000000000
8 -0.011360913034 -0.011360913034 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 3.43965185583500 3.43965185583500
3 3.43965185583500 0.00000000000000 3.43965185583500
4 3.43965185583500 3.43965185583500 0.00000000000000
5 3.30206578160160 0.13758607423340 0.00000000000000
6 0.13758607423340 3.30206578160160 0.00000000000000
7 0.00000000000000 0.00000000000000 3.43965185583500
8 3.43965185583500 3.43965185583500 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00000308076278 0.00000308076278 -0.00000000000000
2 0.00027376818684 -0.00027376818684 -0.00000000000000
3 -0.00027376818684 0.00027376818684 0.00000000000000
4 -0.00000308076278 -0.00000308076278 0.00000000000000
5 0.00284907291373 -0.00284907291373 0.00000000000000
6 -0.00284907291373 0.00284907291373 -0.00000000000000
7 -0.00087391638727 -0.00087391638727 0.00000000000000
8 0.00087391638727 0.00087391638727 -0.00000000000000
frms,max,avg= 4.3171193E-04 8.7391639E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00015841917839 0.00015841917839 -0.00000000000000
2 0.01407772500378 -0.01407772500378 -0.00000000000000
3 -0.01407772500378 0.01407772500378 0.00000000000000
4 -0.00015841917839 -0.00015841917839 0.00000000000000
5 0.14650520740918 -0.14650520740918 0.00000000000000
6 -0.14650520740918 0.14650520740918 -0.00000000000000
7 -0.04493858369074 -0.04493858369074 0.00000000000000
8 0.04493858369074 0.04493858369074 -0.00000000000000
frms,max,avg= 2.2199518E-02 4.4938584E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.16647 Average Vxc (hartree)= -0.25529
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03288 -2.03288 -2.03253 -2.03252 -1.00046 -1.00046 -1.00045 -1.00044
-1.00044 -1.00043 -1.00012 -1.00011 -1.00011 -1.00010 -1.00009 -1.00008
-0.55167 -0.54769 -0.54712 -0.54701 -0.21347 -0.21248 -0.21234 -0.19927
-0.18966 -0.18761 -0.18541 -0.17790 -0.17719 -0.17625 -0.16740 -0.16647
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03288 -2.03288 -2.03253 -2.03252 -1.00046 -1.00046 -1.00045 -1.00044
-1.00044 -1.00043 -1.00012 -1.00011 -1.00011 -1.00010 -1.00008 -1.00008
-0.55195 -0.54795 -0.54738 -0.54732 -0.21380 -0.21271 -0.21262 -0.19943
-0.18981 -0.18778 -0.18557 -0.17818 -0.17746 -0.17666 -0.16763 -0.16692
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98366555050163E+01
hartree : 8.47422319279203E+01
xc : -2.77612638392277E+01
Ewald energy : -1.12692373567290E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82136093284281E+02
spherical_terms : -6.32273635759693E+01
total_energy : -2.39441763154926E+02
total_energy_eV : -6.51554172932389E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91822911276712E+01
Ewald energy : -1.12692373567290E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.34623076266166E+01
spherical_terms : -5.90133129985731E+00
total_energy_dc : -2.39441859942530E+02
total_energy_dc_eV : -6.51554436304853E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.40139108E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.40139108E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.70364814E-05 sigma(2 1)= -5.86415048E-08
-Cartesian components of stress tensor (GPa) [Pressure= -2.2072E+00 GPa]
- sigma(1 1)= 2.17756407E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.17756407E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.26649115E+00 sigma(2 1)= -1.72529235E-03
------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES:
Moving images of the cell...
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 1, }
comment : Linear combination of ground state results
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -2.39283699E+02
entropy : 0.00000000E+00
fermie : -1.69564876E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.10342701E-05, -1.57513944E-05, 0.00000000E+00, ]
- [ -1.57513944E-05, 9.10342701E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.36217981E-05, ]
pressure_GPa: -2.7037E+00
cartesian_forces: # hartree/bohr
- [ -2.70997264E-04, -2.70997264E-04, 2.46998418E-27, ]
- [ 2.36382412E-04, -2.36382412E-04, -4.97103734E-28, ]
- [ -2.36382412E-04, 2.36382412E-04, 4.97103734E-28, ]
- [ 2.70997264E-04, 2.70997264E-04, -2.46998418E-27, ]
- [ 8.51198232E-04, -8.51198232E-04, 4.73242754E-25, ]
- [ -8.51198232E-04, 8.51198232E-04, -4.73242754E-25, ]
- [ -5.45677734E-04, -5.45677734E-04, 2.95776721E-26, ]
- [ 5.45677734E-04, 5.45677734E-04, -2.95776721E-26, ]
force_length_stats: {min: 3.34295213E-04, max: 1.20377608E-03, mean: 6.73256039E-04, }
...
================================================================================
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - TIME STEP 2
================================================================================
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 1/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.45014192015 -2.395E+02 7.651E-07 2.781E-05 9.587E-04 9.587E-04
ETOT 2 -239.45019020355 -4.828E-05 5.632E-13 2.342E-05 7.219E-05 8.865E-04
ETOT 3 -239.45019014897 5.458E-08 9.298E-15 5.391E-06 3.063E-06 8.868E-04
ETOT 4 -239.45019014189 7.077E-09 1.330E-15 2.292E-06 2.258E-06 8.868E-04
ETOT 5 -239.45019013787 4.023E-09 1.422E-15 2.740E-07 2.715E-06 8.867E-04
ETOT 6 -239.45019013734 5.292E-10 4.585E-16 7.881E-10 1.294E-06 8.866E-04
ETOT 7 -239.45019013734 -1.052E-12 3.492E-18 6.769E-12 4.688E-08 8.865E-04
ETOT 8 -239.45019013734 1.705E-13 1.128E-19 4.632E-13 4.188E-09 8.865E-04
At SCF step 8, forces are converged :
for the second time, max diff in force= 4.188E-09 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.30994376E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.30994376E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.61412795E-05 sigma(2 1)= 7.62998864E-07
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: 1.705E-13, res2: 4.632E-13, residm: 1.128E-19, diffor: 4.188E-09, }
etotal : -2.39450190E+02
entropy : 0.00000000E+00
fermie : -1.66308177E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.30994376E-05, 7.62998864E-07, 0.00000000E+00, ]
- [ 7.62998864E-07, 7.30994376E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.61412795E-05, ]
pressure_GPa: -2.1805E+00
xred :
- [ -2.0846E-05, -2.0846E-05, 1.9000E-28, Na]
- [ 1.8183E-05, 4.9998E-01, 5.0000E-01, Na]
- [ 4.9998E-01, 1.8183E-05, 5.0000E-01, Na]
- [ 5.0002E-01, 5.0002E-01, -1.9000E-28, Na]
- [ 4.8000E-01, 2.0000E-02, 0.0000E+00, I]
- [ 2.0000E-02, 4.8000E-01, 0.0000E+00, I]
- [ -4.1975E-05, -4.1975E-05, 5.0000E-01, I]
- [ 5.0004E-01, 5.0004E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 1.44061578E-05, 1.44061578E-05, -0.00000000E+00, ]
- [ 2.78083561E-04, -2.78083561E-04, -1.94181146E-30, ]
- [ -2.78083561E-04, 2.78083561E-04, 1.94181146E-30, ]
- [ -1.44061578E-05, -1.44061578E-05, -0.00000000E+00, ]
- [ 2.94957032E-03, -2.94957032E-03, -3.88362292E-30, ]
- [ -2.94957032E-03, 2.94957032E-03, 3.88362292E-30, ]
- [ -8.86541569E-04, -8.86541569E-04, -1.55344917E-29, ]
- [ 8.86541569E-04, 8.86541569E-04, 1.55344917E-29, ]
force_length_stats: {min: 2.03733837E-05, max: 4.17132236E-03, mean: 1.45968110E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.803631 3.803631 7.607262 -0.000000
2 1.60199 3.803435 3.803435 7.606870 -0.000000
3 1.60199 3.803435 3.803435 7.606870 -0.000000
4 1.60199 3.803631 3.803631 7.607262 0.000000
5 2.30022 1.999891 1.999891 3.999781 0.000000
6 2.30022 1.999891 1.999891 3.999781 0.000000
7 2.30022 1.995429 1.995429 3.990859 -0.000000
8 2.30022 1.995429 1.995429 3.990859 -0.000000
---------------------------------------------------------------------
Sum: 23.204772 23.204772 46.409544 -0.000000
Total magnetization (from the atomic spheres): -0.000000
Total magnetization (exact up - dn): -0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.537307311386012
Compensation charge over fine fft grid = 11.537082863206772
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05194 0.22856 0.00049 0.00000 0.00049 -0.00005 0.00000 -0.00005
0.22856 -0.01907 -0.00008 0.00000 -0.00008 0.00001 0.00000 0.00001
0.00049 -0.00008 -1.63570 0.00000 0.00000 0.11268 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63571 0.00000 0.00000 0.11268 0.00000
0.00049 -0.00008 0.00000 0.00000 -1.63570 -0.00000 0.00000 0.11268
-0.00005 0.00001 0.11268 0.00000 -0.00000 -0.00593 0.00000 0.00000
0.00000 0.00000 0.00000 0.11268 0.00000 0.00000 -0.00593 0.00000
-0.00005 0.00001 -0.00000 0.00000 0.11268 0.00000 0.00000 -0.00593
Atom # 1 - Spin component 2
-2.05194 0.22856 0.00049 0.00000 0.00049 -0.00005 0.00000 -0.00005
0.22856 -0.01907 -0.00008 0.00000 -0.00008 0.00001 0.00000 0.00001
0.00049 -0.00008 -1.63570 0.00000 0.00000 0.11268 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63571 0.00000 0.00000 0.11268 0.00000
0.00049 -0.00008 0.00000 0.00000 -1.63570 -0.00000 0.00000 0.11268
-0.00005 0.00001 0.11268 0.00000 -0.00000 -0.00593 0.00000 0.00000
0.00000 0.00000 0.00000 0.11268 0.00000 0.00000 -0.00593 0.00000
-0.00005 0.00001 -0.00000 0.00000 0.11268 0.00000 0.00000 -0.00593
Atom # 8 - Spin component 1
-1.04040 2.45567 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00003
2.45567 -7.38036 -0.00002 0.00000 -0.00002 0.00012 0.00000 0.00012
0.00000 -0.00002 -0.33058 0.00000 0.00000 1.33645 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33645 0.00000
0.00000 -0.00002 0.00000 0.00000 -0.33058 -0.00000 0.00000 1.33645
-0.00003 0.00012 1.33645 0.00000 -0.00000 -6.50925 0.00000 0.00000
0.00000 0.00000 0.00000 1.33645 0.00000 0.00000 -6.50925 0.00000
-0.00003 0.00012 -0.00000 0.00000 1.33645 0.00000 0.00000 -6.50925
Atom # 8 - Spin component 2
-1.04040 2.45567 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00003
2.45567 -7.38036 -0.00002 0.00000 -0.00002 0.00012 0.00000 0.00012
0.00000 -0.00002 -0.33058 0.00000 0.00000 1.33645 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33645 0.00000
0.00000 -0.00002 0.00000 0.00000 -0.33058 -0.00000 0.00000 1.33645
-0.00003 0.00012 1.33645 0.00000 -0.00000 -6.50925 0.00000 0.00000
0.00000 0.00000 0.00000 1.33645 0.00000 0.00000 -6.50925 0.00000
-0.00003 0.00012 -0.00000 0.00000 1.33645 0.00000 0.00000 -6.50925
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00913 0.03796 -0.00002 0.00000 -0.00002 -0.00148 0.00000 -0.00148
0.03796 0.13978 -0.00089 0.00000 -0.00089 0.02374 0.00000 0.02374
-0.00002 -0.00089 1.00638 0.00000 -0.00000 0.03068 0.00000 -0.00001
0.00000 0.00000 0.00000 1.00638 0.00000 0.00000 0.03061 0.00000
-0.00002 -0.00089 -0.00000 0.00000 1.00638 -0.00001 0.00000 0.03068
-0.00148 0.02374 0.03068 0.00000 -0.00001 0.15428 0.00000 0.00134
0.00000 0.00000 0.00000 0.03061 0.00000 0.00000 0.14771 0.00000
-0.00148 0.02374 -0.00001 0.00000 0.03068 0.00134 0.00000 0.15428
Atom # 1 - Spin component 2
1.00913 0.03796 -0.00002 0.00000 -0.00002 -0.00148 0.00000 -0.00148
0.03796 0.13978 -0.00089 0.00000 -0.00089 0.02374 0.00000 0.02374
-0.00002 -0.00089 1.00638 0.00000 -0.00000 0.03068 0.00000 -0.00001
0.00000 0.00000 0.00000 1.00638 0.00000 0.00000 0.03061 0.00000
-0.00002 -0.00089 -0.00000 0.00000 1.00638 -0.00001 0.00000 0.03068
-0.00148 0.02374 0.03068 0.00000 -0.00001 0.15428 0.00000 0.00134
0.00000 0.00000 0.00000 0.03061 0.00000 0.00000 0.14771 0.00000
-0.00148 0.02374 -0.00001 0.00000 0.03068 0.00134 0.00000 0.15428
Atom # 8 - Spin component 1
0.97647 0.00390 -0.00131 0.00000 -0.00131 0.00000 0.00000 0.00000
0.00390 0.00007 0.00021 0.00000 0.00021 0.00000 0.00000 0.00000
-0.00131 0.00021 0.89233 0.00000 -0.00001 0.00405 0.00000 -0.00000
0.00000 0.00000 0.00000 0.89251 0.00000 0.00000 0.00404 0.00000
-0.00131 0.00021 -0.00001 0.00000 0.89233 -0.00000 0.00000 0.00405
0.00000 0.00000 0.00405 0.00000 -0.00000 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00404 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00000 0.00000 0.00405 -0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97647 0.00390 -0.00131 0.00000 -0.00131 0.00000 0.00000 0.00000
0.00390 0.00007 0.00021 0.00000 0.00021 0.00000 0.00000 0.00000
-0.00131 0.00021 0.89233 0.00000 -0.00001 0.00405 0.00000 -0.00000
0.00000 0.00000 0.00000 0.89251 0.00000 0.00000 0.00404 0.00000
-0.00131 0.00021 -0.00001 0.00000 0.89233 -0.00000 0.00000 0.00405
0.00000 0.00000 0.00405 0.00000 -0.00000 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00404 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00000 0.00000 0.00405 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.405E-21; max= 11.279E-20
reduced coordinates (array xred) for 8 atoms
-0.000020845943 -0.000020845943 0.000000000000
0.000018183262 0.499981816738 0.500000000000
0.499981816738 0.000018183262 0.500000000000
0.500020845943 0.500020845943 -0.000000000000
0.480000000000 0.020000000000 0.000000000000
0.020000000000 0.480000000000 0.000000000000
-0.000041975210 -0.000041975210 0.500000000000
0.500041975210 0.500041975210 0.500000000000
rms dE/dt= 1.6413E-02; max dE/dt= 3.8344E-02; dE/dt below (all hartree)
1 -0.000187280051 -0.000187280051 0.000000000000
2 -0.003615086299 0.003615086299 0.000000000000
3 0.003615086299 -0.003615086299 -0.000000000000
4 0.000187280051 0.000187280051 0.000000000000
5 -0.038344414220 0.038344414220 0.000000000000
6 0.038344414220 -0.038344414220 -0.000000000000
7 0.011525040400 0.011525040400 0.000000000000
8 -0.011525040400 -0.011525040400 -0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.00014340557596 -0.00014340557596 0.00000000000000
2 0.00012508818505 3.43952676764995 3.43965185583500
3 3.43952676764995 0.00012508818505 3.43965185583500
4 3.43979526141096 3.43979526141096 -0.00000000000000
5 3.30206578160160 0.13758607423340 0.00000000000000
6 0.13758607423340 3.30206578160160 0.00000000000000
7 -0.00028876022030 -0.00028876022030 3.43965185583500
8 3.43994061605530 3.43994061605530 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00001440615778 0.00001440615778 -0.00000000000000
2 0.00027808356145 -0.00027808356145 -0.00000000000000
3 -0.00027808356145 0.00027808356145 0.00000000000000
4 -0.00001440615778 -0.00001440615778 -0.00000000000000
5 0.00294957032463 -0.00294957032463 -0.00000000000000
6 -0.00294957032463 0.00294957032463 0.00000000000000
7 -0.00088654156927 -0.00088654156927 -0.00000000000000
8 0.00088654156927 0.00088654156927 0.00000000000000
frms,max,avg= 4.3804971E-04 8.8654157E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00074079435553 0.00074079435553 -0.00000000000000
2 0.01429963046978 -0.01429963046978 -0.00000000000000
3 -0.01429963046978 0.01429963046978 0.00000000000000
4 -0.00074079435553 -0.00074079435553 -0.00000000000000
5 0.15167299162300 -0.15167299162300 -0.00000000000000
6 -0.15167299162300 0.15167299162300 0.00000000000000
7 -0.04558779659729 -0.04558779659729 -0.00000000000000
8 0.04558779659729 0.04558779659729 0.00000000000000
frms,max,avg= 2.2525420E-02 4.5587797E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.16631 Average Vxc (hartree)= -0.25549
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03334 -2.03333 -2.03283 -2.03283 -1.00090 -1.00090 -1.00089 -1.00089
-1.00088 -1.00088 -1.00041 -1.00041 -1.00040 -1.00040 -1.00039 -1.00038
-0.55143 -0.54752 -0.54695 -0.54662 -0.21340 -0.21246 -0.21240 -0.19925
-0.18970 -0.18745 -0.18541 -0.17787 -0.17705 -0.17617 -0.16730 -0.16631
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03334 -2.03333 -2.03283 -2.03283 -1.00090 -1.00090 -1.00089 -1.00089
-1.00088 -1.00088 -1.00041 -1.00041 -1.00040 -1.00040 -1.00039 -1.00038
-0.55143 -0.54752 -0.54695 -0.54662 -0.21340 -0.21246 -0.21240 -0.19925
-0.18970 -0.18745 -0.18541 -0.17787 -0.17705 -0.17617 -0.16730 -0.16631
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98505464933366E+01
hartree : 8.47416491395830E+01
xc : -2.77771222624683E+01
Ewald energy : -1.12692797019942E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82138454940897E+02
spherical_terms : -6.32304553826450E+01
total_energy : -2.39450190294127E+02
total_energy_eV : -6.51577104344353E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 2, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91949624676298E+01
Ewald energy : -1.12692797019942E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.34570076839238E+01
spherical_terms : -5.90186664475206E+00
total_energy_dc : -2.39450190137342E+02
total_energy_dc_eV : -6.51577103917719E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.30994376E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.30994376E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.61412795E-05 sigma(2 1)= 7.62998864E-07
-Cartesian components of stress tensor (GPa) [Pressure= -2.1805E+00 GPa]
- sigma(1 1)= 2.15065934E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.15065934E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.24015341E+00 sigma(2 1)= 2.24481978E-02
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 2/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.44597890544 -2.394E+02 7.622E-07 2.781E-05 9.498E-04 9.498E-04
ETOT 2 -239.44602707533 -4.817E-05 5.640E-13 2.342E-05 7.192E-05 8.779E-04
ETOT 3 -239.44602702064 5.468E-08 9.279E-15 5.393E-06 3.082E-06 8.781E-04
ETOT 4 -239.44602701353 7.114E-09 1.338E-15 2.289E-06 2.268E-06 8.781E-04
ETOT 5 -239.44602700950 4.025E-09 1.416E-15 2.764E-07 2.714E-06 8.781E-04
ETOT 6 -239.44602700896 5.425E-10 4.638E-16 7.791E-10 1.305E-06 8.779E-04
ETOT 7 -239.44602700896 -4.263E-12 3.473E-18 6.800E-12 4.725E-08 8.779E-04
ETOT 8 -239.44602700897 -2.416E-12 1.137E-19 4.652E-13 4.019E-09 8.779E-04
At SCF step 8, forces are converged :
for the second time, max diff in force= 4.019E-09 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.35481051E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.35481051E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.65789027E-05 sigma(2 1)= 3.50911964E-07
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -2.416E-12, res2: 4.652E-13, residm: 1.137E-19, diffor: 4.019E-09, }
etotal : -2.39446027E+02
entropy : 0.00000000E+00
fermie : -1.66388237E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.35481051E-05, 3.50911964E-07, 0.00000000E+00, ]
- [ 3.50911964E-07, 7.35481051E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.65789027E-05, ]
pressure_GPa: -2.1936E+00
xred :
- [ -2.0846E-05, -2.0846E-05, 1.9000E-28, Na]
- [ 1.8183E-05, 4.9998E-01, 5.0000E-01, Na]
- [ 4.9998E-01, 1.8183E-05, 5.0000E-01, Na]
- [ 5.0002E-01, 5.0002E-01, -1.9000E-28, Na]
- [ 4.8000E-01, 2.0000E-02, 0.0000E+00, I]
- [ 2.0000E-02, 4.8000E-01, 0.0000E+00, I]
- [ -4.1975E-05, -4.1975E-05, 5.0000E-01, I]
- [ 5.0004E-01, 5.0004E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 7.22757302E-06, 7.22757302E-06, -0.00000000E+00, ]
- [ 2.77131148E-04, -2.77131148E-04, -1.94181146E-30, ]
- [ -2.77131148E-04, 2.77131148E-04, 1.94181146E-30, ]
- [ -7.22757302E-06, -7.22757302E-06, -0.00000000E+00, ]
- [ 2.89750623E-03, -2.89750623E-03, -0.00000000E+00, ]
- [ -2.89750623E-03, 2.89750623E-03, -0.00000000E+00, ]
- [ -8.77861121E-04, -8.77861121E-04, -0.00000000E+00, ]
- [ 8.77861121E-04, 8.77861121E-04, -0.00000000E+00, ]
force_length_stats: {min: 1.02213318E-05, max: 4.09769261E-03, mean: 1.43532992E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.803605 3.803606 7.607210 -0.000001
2 1.60199 3.803410 3.803409 7.606819 0.000001
3 1.60199 3.803410 3.803409 7.606819 0.000001
4 1.60199 3.803605 3.803606 7.607210 -0.000001
5 2.30022 1.997279 2.001048 3.998326 -0.003769
6 2.30022 1.997279 2.001048 3.998326 -0.003769
7 2.30022 1.993341 1.996231 3.989572 -0.002890
8 2.30022 1.993341 1.996231 3.989572 -0.002890
---------------------------------------------------------------------
Sum: 23.195269 23.208587 46.403855 -0.013318
Total magnetization (from the atomic spheres): -0.013318
Total magnetization (exact up - dn): -0.025000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.537052592451378
Compensation charge over fine fft grid = 11.536828145756980
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05190 0.22855 0.00049 0.00000 0.00049 -0.00005 0.00000 -0.00005
0.22855 -0.01906 -0.00008 0.00000 -0.00008 0.00001 0.00000 0.00001
0.00049 -0.00008 -1.63563 0.00000 0.00000 0.11267 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63563 0.00000 0.00000 0.11267 0.00000
0.00049 -0.00008 0.00000 0.00000 -1.63563 -0.00000 0.00000 0.11267
-0.00005 0.00001 0.11267 0.00000 -0.00000 -0.00593 0.00000 0.00000
0.00000 0.00000 0.00000 0.11267 0.00000 0.00000 -0.00593 0.00000
-0.00005 0.00001 -0.00000 0.00000 0.11267 0.00000 0.00000 -0.00593
Atom # 1 - Spin component 2
-2.05190 0.22855 0.00049 0.00000 0.00049 -0.00005 0.00000 -0.00005
0.22855 -0.01906 -0.00008 0.00000 -0.00008 0.00001 0.00000 0.00001
0.00049 -0.00008 -1.63563 0.00000 0.00000 0.11267 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63563 0.00000 0.00000 0.11267 0.00000
0.00049 -0.00008 0.00000 0.00000 -1.63563 -0.00000 0.00000 0.11267
-0.00005 0.00001 0.11267 0.00000 -0.00000 -0.00593 0.00000 0.00000
0.00000 0.00000 0.00000 0.11267 0.00000 0.00000 -0.00593 0.00000
-0.00005 0.00001 -0.00000 0.00000 0.11267 0.00000 0.00000 -0.00593
Atom # 8 - Spin component 1
-1.04036 2.45556 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00003
2.45556 -7.38002 -0.00002 0.00000 -0.00002 0.00012 0.00000 0.00012
0.00000 -0.00002 -0.33058 0.00000 0.00000 1.33642 0.00000 0.00000
0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33642 0.00000
0.00000 -0.00002 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33642
-0.00003 0.00012 1.33642 0.00000 0.00000 -6.50910 0.00000 -0.00000
0.00000 0.00000 0.00000 1.33642 0.00000 0.00000 -6.50910 0.00000
-0.00003 0.00012 0.00000 0.00000 1.33642 -0.00000 0.00000 -6.50910
Atom # 8 - Spin component 2
-1.04034 2.45552 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00003
2.45552 -7.37995 -0.00002 0.00000 -0.00002 0.00012 0.00000 0.00012
0.00000 -0.00002 -0.33057 0.00000 -0.00000 1.33639 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33057 0.00000 0.00000 1.33639 0.00000
0.00000 -0.00002 -0.00000 0.00000 -0.33057 0.00001 0.00000 1.33639
-0.00003 0.00012 1.33639 0.00000 0.00001 -6.50899 0.00000 -0.00006
0.00000 0.00000 0.00000 1.33639 0.00000 0.00000 -6.50898 0.00000
-0.00003 0.00012 0.00001 0.00000 1.33639 -0.00006 0.00000 -6.50899
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00913 0.03795 -0.00002 0.00000 -0.00002 -0.00147 0.00000 -0.00147
0.03795 0.13952 -0.00089 0.00000 -0.00089 0.02374 0.00000 0.02374
-0.00002 -0.00089 1.00638 0.00000 -0.00000 0.03069 0.00000 0.00000
0.00000 0.00000 0.00000 1.00637 0.00000 0.00000 0.03060 0.00000
-0.00002 -0.00089 -0.00000 0.00000 1.00638 0.00000 0.00000 0.03069
-0.00147 0.02374 0.03069 0.00000 0.00000 0.15382 0.00000 0.00153
0.00000 0.00000 0.00000 0.03060 0.00000 0.00000 0.14740 0.00000
-0.00147 0.02374 0.00000 0.00000 0.03069 0.00153 0.00000 0.15382
Atom # 1 - Spin component 2
1.00913 0.03795 -0.00002 0.00000 -0.00002 -0.00147 0.00000 -0.00147
0.03795 0.13935 -0.00089 0.00000 -0.00089 0.02372 0.00000 0.02372
-0.00002 -0.00089 1.00638 0.00000 -0.00000 0.03068 0.00000 0.00000
0.00000 0.00000 0.00000 1.00637 0.00000 0.00000 0.03059 0.00000
-0.00002 -0.00089 -0.00000 0.00000 1.00638 0.00000 0.00000 0.03068
-0.00147 0.02372 0.03068 0.00000 0.00000 0.15385 0.00000 0.00134
0.00000 0.00000 0.00000 0.03059 0.00000 0.00000 0.14741 0.00000
-0.00147 0.02372 0.00000 0.00000 0.03068 0.00134 0.00000 0.15385
Atom # 8 - Spin component 1
0.97656 0.00387 -0.00131 0.00000 -0.00131 0.00000 0.00000 0.00000
0.00387 0.00007 0.00021 0.00000 0.00021 0.00000 0.00000 0.00000
-0.00131 0.00021 0.89090 0.00000 0.00170 0.00402 0.00000 0.00000
0.00000 0.00000 0.00000 0.89072 0.00000 0.00000 0.00401 0.00000
-0.00131 0.00021 0.00170 0.00000 0.89090 0.00000 0.00000 0.00402
0.00000 0.00000 0.00402 0.00000 0.00000 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00401 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 0.00000 0.00000 0.00402 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97661 0.00390 -0.00131 0.00000 -0.00131 0.00000 0.00000 0.00000
0.00390 0.00007 0.00021 0.00000 0.00021 0.00000 0.00000 0.00000
-0.00131 0.00021 0.89284 0.00000 -0.00009 0.00403 0.00000 -0.00000
0.00000 0.00000 0.00000 0.89298 0.00000 0.00000 0.00403 0.00000
-0.00131 0.00021 -0.00009 0.00000 0.89284 -0.00000 0.00000 0.00403
0.00000 0.00000 0.00403 0.00000 -0.00000 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00403 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00000 0.00000 0.00403 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.203E-21; max= 11.372E-20
reduced coordinates (array xred) for 8 atoms
-0.000020845943 -0.000020845943 0.000000000000
0.000018183262 0.499981816738 0.500000000000
0.499981816738 0.000018183262 0.500000000000
0.500020845943 0.500020845943 -0.000000000000
0.480000000000 0.020000000000 0.000000000000
0.020000000000 0.480000000000 0.000000000000
-0.000041975210 -0.000041975210 0.500000000000
0.500041975210 0.500041975210 0.500000000000
rms dE/dt= 1.6135E-02; max dE/dt= 3.7668E-02; dE/dt below (all hartree)
1 -0.000093958449 -0.000093958449 0.000000000000
2 -0.003602704923 0.003602704923 0.000000000000
3 0.003602704923 -0.003602704923 -0.000000000000
4 0.000093958449 0.000093958449 0.000000000000
5 -0.037667581023 0.037667581023 0.000000000000
6 0.037667581023 -0.037667581023 0.000000000000
7 0.011412194567 0.011412194567 0.000000000000
8 -0.011412194567 -0.011412194567 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.00014340557596 -0.00014340557596 0.00000000000000
2 0.00012508818505 3.43952676764995 3.43965185583500
3 3.43952676764995 0.00012508818505 3.43965185583500
4 3.43979526141096 3.43979526141096 -0.00000000000000
5 3.30206578160160 0.13758607423340 0.00000000000000
6 0.13758607423340 3.30206578160160 0.00000000000000
7 -0.00028876022030 -0.00028876022030 3.43965185583500
8 3.43994061605530 3.43994061605530 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00000722757302 0.00000722757302 -0.00000000000000
2 0.00027713114793 -0.00027713114793 -0.00000000000000
3 -0.00027713114793 0.00027713114793 0.00000000000000
4 -0.00000722757302 -0.00000722757302 -0.00000000000000
5 0.00289750623253 -0.00289750623253 -0.00000000000000
6 -0.00289750623253 0.00289750623253 -0.00000000000000
7 -0.00087786112056 -0.00087786112056 -0.00000000000000
8 0.00087786112056 0.00087786112056 -0.00000000000000
frms,max,avg= 4.3397236E-04 8.7786112E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00037165671666 0.00037165671666 -0.00000000000000
2 0.01425065540125 -0.01425065540125 -0.00000000000000
3 -0.01425065540125 0.01425065540125 0.00000000000000
4 -0.00037165671666 -0.00037165671666 -0.00000000000000
5 0.14899574858895 -0.14899574858895 -0.00000000000000
6 -0.14899574858895 0.14899574858895 -0.00000000000000
7 -0.04514143001546 -0.04514143001546 -0.00000000000000
8 0.04514143001546 0.04514143001546 -0.00000000000000
frms,max,avg= 2.2315754E-02 4.5141430E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.16639 Average Vxc (hartree)= -0.25539
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03311 -2.03310 -2.03268 -2.03268 -1.00068 -1.00067 -1.00067 -1.00066
-1.00066 -1.00065 -1.00027 -1.00026 -1.00026 -1.00025 -1.00024 -1.00024
-0.55154 -0.54760 -0.54704 -0.54682 -0.21344 -0.21247 -0.21237 -0.19926
-0.18968 -0.18753 -0.18541 -0.17788 -0.17712 -0.17621 -0.16735 -0.16639
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03311 -2.03310 -2.03268 -2.03268 -1.00068 -1.00067 -1.00067 -1.00066
-1.00066 -1.00065 -1.00026 -1.00026 -1.00026 -1.00025 -1.00024 -1.00024
-0.55168 -0.54773 -0.54717 -0.54697 -0.21360 -0.21259 -0.21250 -0.19934
-0.18975 -0.18762 -0.18549 -0.17802 -0.17726 -0.17641 -0.16747 -0.16662
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98435887758622E+01
hartree : 8.47417504139586E+01
xc : -2.77692062855437E+01
Ewald energy : -1.12692797019942E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82136878984388E+02
spherical_terms : -6.32289277479911E+01
total_energy : -2.39446027169138E+02
total_energy_eV : -6.51565775905141E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 2, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91886078882886E+01
Ewald energy : -1.12692797019942E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.34594660691839E+01
spherical_terms : -5.90159971045874E+00
total_energy_dc : -2.39446027008967E+02
total_energy_dc_eV : -6.51565775469294E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.35481051E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.35481051E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.65789027E-05 sigma(2 1)= 3.50911964E-07
-Cartesian components of stress tensor (GPa) [Pressure= -2.1936E+00 GPa]
- sigma(1 1)= 2.16385959E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.16385959E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.25302872E+00 sigma(2 1)= 1.03241847E-02
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 3/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.44181411339 -2.394E+02 7.595E-07 2.780E-05 9.408E-04 9.408E-04
ETOT 2 -239.44186216950 -4.806E-05 5.644E-13 2.343E-05 7.162E-05 8.692E-04
ETOT 3 -239.44186211473 5.477E-08 9.260E-15 5.395E-06 3.102E-06 8.694E-04
ETOT 4 -239.44186210758 7.155E-09 1.346E-15 2.286E-06 2.279E-06 8.694E-04
ETOT 5 -239.44186210355 4.024E-09 1.410E-15 2.788E-07 2.713E-06 8.693E-04
ETOT 6 -239.44186210301 5.466E-10 4.686E-16 7.741E-10 1.315E-06 8.691E-04
ETOT 7 -239.44186210301 -2.530E-12 3.431E-18 6.924E-12 4.762E-08 8.691E-04
ETOT 8 -239.44186210301 -2.416E-12 1.114E-19 4.747E-13 3.787E-09 8.691E-04
At SCF step 8, forces are converged :
for the second time, max diff in force= 3.787E-09 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.39976362E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.39976362E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.70181602E-05 sigma(2 1)= -5.96602682E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -2.416E-12, res2: 4.747E-13, residm: 1.114E-19, diffor: 3.787E-09, }
etotal : -2.39441862E+02
entropy : 0.00000000E+00
fermie : -1.66465779E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.39976362E-05, -5.96602682E-08, 0.00000000E+00, ]
- [ -5.96602682E-08, 7.39976362E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.70181602E-05, ]
pressure_GPa: -2.2067E+00
xred :
- [ -2.0846E-05, -2.0846E-05, 1.9000E-28, Na]
- [ 1.8183E-05, 4.9998E-01, 5.0000E-01, Na]
- [ 4.9998E-01, 1.8183E-05, 5.0000E-01, Na]
- [ 5.0002E-01, 5.0002E-01, -1.9000E-28, Na]
- [ 4.8000E-01, 2.0000E-02, 0.0000E+00, I]
- [ 2.0000E-02, 4.8000E-01, 0.0000E+00, I]
- [ -4.1975E-05, -4.1975E-05, 5.0000E-01, I]
- [ 5.0004E-01, 5.0004E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 8.37796527E-08, 8.37796527E-08, -0.00000000E+00, ]
- [ 2.76202244E-04, -2.76202244E-04, 1.94181146E-30, ]
- [ -2.76202244E-04, 2.76202244E-04, -1.94181146E-30, ]
- [ -8.37796527E-08, -8.37796527E-08, -0.00000000E+00, ]
- [ 2.84635464E-03, -2.84635464E-03, -3.88362292E-30, ]
- [ -2.84635464E-03, 2.84635464E-03, 3.88362292E-30, ]
- [ -8.69076728E-04, -8.69076728E-04, -0.00000000E+00, ]
- [ 8.69076728E-04, 8.69076728E-04, -0.00000000E+00, ]
force_length_stats: {min: 1.18482321E-07, max: 4.02535333E-03, mean: 1.41128522E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.803578 3.803580 7.607158 -0.000002
2 1.60199 3.803384 3.803383 7.606767 0.000001
3 1.60199 3.803384 3.803383 7.606767 0.000001
4 1.60199 3.803578 3.803580 7.607158 -0.000002
5 2.30022 1.994692 2.002185 3.996878 -0.007493
6 2.30022 1.994692 2.002185 3.996878 -0.007493
7 2.30022 1.991225 1.997052 3.988277 -0.005828
8 2.30022 1.991225 1.997052 3.988277 -0.005828
---------------------------------------------------------------------
Sum: 23.185759 23.212402 46.398161 -0.026642
Total magnetization (from the atomic spheres): -0.026642
Total magnetization (exact up - dn): -0.050000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.536797453800709
Compensation charge over fine fft grid = 11.536573008896882
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05186 0.22854 0.00049 0.00000 0.00049 -0.00005 0.00000 -0.00005
0.22854 -0.01906 -0.00008 0.00000 -0.00008 0.00001 0.00000 0.00001
0.00049 -0.00008 -1.63555 0.00000 0.00000 0.11266 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63556 0.00000 0.00000 0.11266 0.00000
0.00049 -0.00008 0.00000 0.00000 -1.63555 -0.00000 0.00000 0.11266
-0.00005 0.00001 0.11266 0.00000 -0.00000 -0.00593 0.00000 0.00000
0.00000 0.00000 0.00000 0.11266 0.00000 0.00000 -0.00593 0.00000
-0.00005 0.00001 -0.00000 0.00000 0.11266 0.00000 0.00000 -0.00593
Atom # 1 - Spin component 2
-2.05186 0.22854 0.00049 0.00000 0.00049 -0.00005 0.00000 -0.00005
0.22854 -0.01906 -0.00008 0.00000 -0.00008 0.00001 0.00000 0.00001
0.00049 -0.00008 -1.63556 0.00000 0.00000 0.11266 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63556 0.00000 0.00000 0.11266 0.00000
0.00049 -0.00008 0.00000 0.00000 -1.63556 -0.00000 0.00000 0.11266
-0.00005 0.00001 0.11266 0.00000 -0.00000 -0.00593 0.00000 0.00000
0.00000 0.00000 0.00000 0.11266 0.00000 0.00000 -0.00593 0.00000
-0.00005 0.00001 -0.00000 0.00000 0.11266 0.00000 0.00000 -0.00593
Atom # 8 - Spin component 1
-1.04032 2.45544 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00004
2.45544 -7.37966 -0.00002 0.00000 -0.00002 0.00012 0.00000 0.00012
0.00000 -0.00002 -0.33057 0.00000 0.00000 1.33640 0.00000 0.00000
0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33640 0.00000
0.00000 -0.00002 0.00000 0.00000 -0.33057 0.00000 0.00000 1.33640
-0.00004 0.00012 1.33640 0.00000 0.00000 -6.50894 0.00000 -0.00001
0.00000 0.00000 0.00000 1.33640 0.00000 0.00000 -6.50894 0.00000
-0.00004 0.00012 0.00000 0.00000 1.33640 -0.00001 0.00000 -6.50894
Atom # 8 - Spin component 2
-1.04028 2.45535 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00004
2.45535 -7.37951 -0.00002 0.00000 -0.00002 0.00012 0.00000 0.00012
0.00000 -0.00002 -0.33056 0.00000 -0.00001 1.33634 0.00000 0.00003
0.00000 0.00000 0.00000 -0.33056 0.00000 0.00000 1.33633 0.00000
0.00000 -0.00002 -0.00001 0.00000 -0.33056 0.00003 0.00000 1.33634
-0.00004 0.00012 1.33634 0.00000 0.00003 -6.50871 0.00000 -0.00013
0.00000 0.00000 0.00000 1.33633 0.00000 0.00000 -6.50869 0.00000
-0.00004 0.00012 0.00003 0.00000 1.33634 -0.00013 0.00000 -6.50871
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00912 0.03795 -0.00002 0.00000 -0.00002 -0.00146 0.00000 -0.00146
0.03795 0.13926 -0.00089 0.00000 -0.00089 0.02373 0.00000 0.02373
-0.00002 -0.00089 1.00638 0.00000 -0.00000 0.03071 0.00000 0.00001
0.00000 0.00000 0.00000 1.00637 0.00000 0.00000 0.03060 0.00000
-0.00002 -0.00089 -0.00000 0.00000 1.00638 0.00001 0.00000 0.03071
-0.00146 0.02373 0.03071 0.00000 0.00001 0.15337 0.00000 0.00172
0.00000 0.00000 0.00000 0.03060 0.00000 0.00000 0.14708 0.00000
-0.00146 0.02373 0.00001 0.00000 0.03071 0.00172 0.00000 0.15337
Atom # 1 - Spin component 2
1.00912 0.03795 -0.00002 0.00000 -0.00002 -0.00146 0.00000 -0.00146
0.03795 0.13893 -0.00089 0.00000 -0.00089 0.02370 0.00000 0.02370
-0.00002 -0.00089 1.00638 0.00000 -0.00000 0.03069 0.00000 0.00002
0.00000 0.00000 0.00000 1.00637 0.00000 0.00000 0.03058 0.00000
-0.00002 -0.00089 -0.00000 0.00000 1.00638 0.00002 0.00000 0.03069
-0.00146 0.02370 0.03069 0.00000 0.00002 0.15343 0.00000 0.00135
0.00000 0.00000 0.00000 0.03058 0.00000 0.00000 0.14710 0.00000
-0.00146 0.02370 0.00002 0.00000 0.03069 0.00135 0.00000 0.15343
Atom # 8 - Spin component 1
0.97665 0.00383 -0.00130 0.00000 -0.00130 0.00000 0.00000 0.00000
0.00383 0.00007 0.00021 0.00000 0.00021 0.00000 0.00000 0.00000
-0.00130 0.00021 0.88942 0.00000 0.00346 0.00399 0.00000 0.00001
0.00000 0.00000 0.00000 0.88894 0.00000 0.00000 0.00398 0.00000
-0.00130 0.00021 0.00346 0.00000 0.88942 0.00001 0.00000 0.00399
0.00000 0.00000 0.00399 0.00000 0.00001 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00398 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 0.00001 0.00000 0.00399 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97675 0.00389 -0.00130 0.00000 -0.00130 0.00000 0.00000 0.00000
0.00389 0.00007 0.00021 0.00000 0.00021 0.00000 0.00000 0.00000
-0.00130 0.00021 0.89336 0.00000 -0.00018 0.00402 0.00000 -0.00000
0.00000 0.00000 0.00000 0.89347 0.00000 0.00000 0.00402 0.00000
-0.00130 0.00021 -0.00018 0.00000 0.89336 -0.00000 0.00000 0.00402
0.00000 0.00000 0.00402 0.00000 -0.00000 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00402 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00000 0.00000 0.00402 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.096E-21; max= 11.142E-20
reduced coordinates (array xred) for 8 atoms
-0.000020845943 -0.000020845943 0.000000000000
0.000018183262 0.499981816738 0.500000000000
0.499981816738 0.000018183262 0.500000000000
0.500020845943 0.500020845943 -0.000000000000
0.480000000000 0.020000000000 0.000000000000
0.020000000000 0.480000000000 0.000000000000
-0.000041975210 -0.000041975210 0.500000000000
0.500041975210 0.500041975210 0.500000000000
rms dE/dt= 1.5863E-02; max dE/dt= 3.7003E-02; dE/dt below (all hartree)
1 -0.000001089135 -0.000001089135 0.000000000000
2 -0.003590629174 0.003590629174 -0.000000000000
3 0.003590629174 -0.003590629174 0.000000000000
4 0.000001089135 0.000001089135 0.000000000000
5 -0.037002610272 0.037002610272 0.000000000000
6 0.037002610272 -0.037002610272 -0.000000000000
7 0.011297997470 0.011297997470 0.000000000000
8 -0.011297997470 -0.011297997470 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.00014340557596 -0.00014340557596 0.00000000000000
2 0.00012508818505 3.43952676764995 3.43965185583500
3 3.43952676764995 0.00012508818505 3.43965185583500
4 3.43979526141096 3.43979526141096 -0.00000000000000
5 3.30206578160160 0.13758607423340 0.00000000000000
6 0.13758607423340 3.30206578160160 0.00000000000000
7 -0.00028876022030 -0.00028876022030 3.43965185583500
8 3.43994061605530 3.43994061605530 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00000008377965 0.00000008377965 -0.00000000000000
2 0.00027620224415 -0.00027620224415 0.00000000000000
3 -0.00027620224415 0.00027620224415 -0.00000000000000
4 -0.00000008377965 -0.00000008377965 -0.00000000000000
5 0.00284635463631 -0.00284635463631 -0.00000000000000
6 -0.00284635463631 0.00284635463631 0.00000000000000
7 -0.00086907672843 -0.00086907672843 -0.00000000000000
8 0.00086907672843 0.00086907672843 -0.00000000000000
frms,max,avg= 4.2987906E-04 8.6907673E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000430812259 0.00000430812259 -0.00000000000000
2 0.01420288925263 -0.01420288925263 0.00000000000000
3 -0.01420288925263 0.01420288925263 -0.00000000000000
4 -0.00000430812259 -0.00000430812259 -0.00000000000000
5 0.14636542797569 -0.14636542797569 -0.00000000000000
6 -0.14636542797569 0.14636542797569 0.00000000000000
7 -0.04468971844845 -0.04468971844845 -0.00000000000000
8 0.04468971844845 0.04468971844845 -0.00000000000000
frms,max,avg= 2.2105268E-02 4.4689718E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.16647 Average Vxc (hartree)= -0.25529
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03288 -2.03288 -2.03253 -2.03252 -1.00046 -1.00045 -1.00045 -1.00044
-1.00044 -1.00043 -1.00012 -1.00011 -1.00011 -1.00010 -1.00009 -1.00008
-0.55167 -0.54769 -0.54712 -0.54701 -0.21347 -0.21248 -0.21234 -0.19927
-0.18966 -0.18760 -0.18541 -0.17790 -0.17719 -0.17625 -0.16740 -0.16647
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03288 -2.03288 -2.03253 -2.03252 -1.00046 -1.00045 -1.00045 -1.00044
-1.00044 -1.00043 -1.00012 -1.00011 -1.00011 -1.00010 -1.00008 -1.00008
-0.55195 -0.54795 -0.54738 -0.54732 -0.21380 -0.21271 -0.21262 -0.19943
-0.18982 -0.18778 -0.18557 -0.17818 -0.17746 -0.17666 -0.16763 -0.16692
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98366286397913E+01
hartree : 8.47418529630923E+01
xc : -2.77612932646165E+01
Ewald energy : -1.12692797019942E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82135299114976E+02
spherical_terms : -6.32273981510746E+01
total_energy : -2.39441862268819E+02
total_energy_eV : -6.51554442635008E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 2, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91822515804182E+01
Ewald energy : -1.12692797019942E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.34619244244415E+01
spherical_terms : -5.90133275711425E+00
total_energy_dc : -2.39441862103010E+02
total_energy_dc_eV : -6.51554442183819E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.39976362E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.39976362E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.70181602E-05 sigma(2 1)= -5.96602682E-08
-Cartesian components of stress tensor (GPa) [Pressure= -2.2067E+00 GPa]
- sigma(1 1)= 2.17708526E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.17708526E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.26595212E+00 sigma(2 1)= -1.75526540E-03
================================================================================
At time step 2
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES has reached energy convergence
with Average[Abs(Etotal(t)-Etotal(t-dt))]= 2.173E-06<tolimg= 5.000E-06
================================================================================
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 1, }
comment : Linear combination of ground state results
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -2.39283701E+02
entropy : 0.00000000E+00
fermie : -1.69560955E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.10288635E-05, -1.57507705E-05, 0.00000000E+00, ]
- [ -1.57507705E-05, 9.10288635E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.36135162E-05, ]
pressure_GPa: -2.7035E+00
cartesian_forces: # hartree/bohr
- [ -2.73433060E-04, -2.73433060E-04, 0.00000000E+00, ]
- [ 2.39516825E-04, -2.39516825E-04, -7.96142698E-29, ]
- [ -2.39516825E-04, 2.39516825E-04, 7.96142698E-29, ]
- [ 2.73433060E-04, 2.73433060E-04, 0.00000000E+00, ]
- [ 8.48756723E-04, -8.48756723E-04, 3.06806211E-28, ]
- [ -8.48756723E-04, 8.48756723E-04, -3.06806211E-28, ]
- [ -5.41402489E-04, -5.41402489E-04, 9.16535009E-28, ]
- [ 5.41402489E-04, 5.41402489E-04, -9.16535009E-28, ]
force_length_stats: {min: 3.38727943E-04, max: 1.20032327E-03, mean: 6.72850674E-04, }
...
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 24, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 8, nkpt: 2, mband: 32, nsppol: 2, nspinor: 1, nspden: 2, mpw: 3667, }
cutoff_energies: {ecut: 17.0, pawecutdg: 40.0, }
electrons: {nelect: 6.40000000E+01, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 17, paral_kgb: 1, }
...
================================================================================
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - TIME STEP 1
================================================================================
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 1/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.46158972718 -2.395E+02 5.954E-07 2.418E+00 9.736E-04 9.736E-04
ETOT 2 -239.44405243111 1.754E-02 4.350E-12 3.814E-01 1.904E-03 2.532E-03
ETOT 3 -239.44471158691 -6.592E-04 5.524E-10 6.500E-02 5.255E-04 2.007E-03
ETOT 4 -239.44510522211 -3.936E-04 1.629E-10 1.746E-03 3.867E-04 1.805E-03
ETOT 5 -239.44512735404 -2.213E-05 2.434E-11 1.258E-04 1.610E-04 1.748E-03
ETOT 6 -239.44513117998 -3.826E-06 2.374E-12 1.345E-06 3.983E-05 1.739E-03
ETOT 7 -239.44513124827 -6.829E-08 9.680E-14 1.842E-07 2.025E-06 1.740E-03
ETOT 8 -239.44513125957 -1.130E-08 8.354E-15 1.549E-08 9.893E-07 1.741E-03
ETOT 9 -239.44513126039 -8.213E-10 4.140E-16 1.094E-09 4.431E-07 1.740E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 4.431E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.24693045E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.24693045E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.57616642E-05 sigma(2 1)= 3.29419890E-06
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -8.213E-10, res2: 1.094E-09, residm: 4.140E-16, diffor: 4.431E-07, }
etotal : -2.39445131E+02
entropy : 0.00000000E+00
fermie : -1.61265949E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.24693045E-05, 3.29419890E-06, 0.00000000E+00, ]
- [ 3.29419890E-06, 6.24693045E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.57616642E-05, ]
pressure_GPa: -1.9683E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Na]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Na]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Na]
- [ 4.6000E-01, 4.0000E-02, 0.0000E+00, I]
- [ 4.0000E-02, 4.6000E-01, 0.0000E+00, I]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, I]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -5.89036129E-04, -5.89036129E-04, -3.88362292E-30, ]
- [ 5.48276697E-04, -5.48276697E-04, -1.24275933E-28, ]
- [ -5.48276697E-04, 5.48276697E-04, 1.24275933E-28, ]
- [ 5.89036129E-04, 5.89036129E-04, 3.88362292E-30, ]
- [ 7.10869483E-03, -7.10869483E-03, -4.97103734E-28, ]
- [ -7.10869483E-03, 7.10869483E-03, 4.97103734E-28, ]
- [ -1.74047790E-03, -1.74047790E-03, -0.00000000E+00, ]
- [ 1.74047790E-03, 1.74047790E-03, -0.00000000E+00, ]
force_length_stats: {min: 7.75380341E-04, max: 1.00532126E-02, mean: 3.53075583E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.804171 3.804171 7.608343 -0.000000
2 1.60199 3.803390 3.803390 7.606781 0.000000
3 1.60199 3.803390 3.803390 7.606781 0.000000
4 1.60199 3.804171 3.804171 7.608343 -0.000000
5 2.30022 2.001092 2.001092 4.002184 -0.000000
6 2.30022 2.001092 2.001092 4.002184 -0.000000
7 2.30022 1.995337 1.995337 3.990674 -0.000000
8 2.30022 1.995337 1.995337 3.990674 -0.000000
---------------------------------------------------------------------
Sum: 23.207981 23.207981 46.415962 -0.000000
Total magnetization (from the atomic spheres): -0.000000
Total magnetization (exact up - dn): 0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.536548583709799
Compensation charge over fine fft grid = 11.536321026486265
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05156 0.22849 0.00096 0.00000 0.00096 -0.00010 0.00000 -0.00010
0.22849 -0.01905 -0.00016 0.00000 -0.00016 0.00002 0.00000 0.00002
0.00096 -0.00016 -1.63504 0.00000 0.00001 0.11261 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63506 0.00000 0.00000 0.11261 0.00000
0.00096 -0.00016 0.00001 0.00000 -1.63504 -0.00000 0.00000 0.11261
-0.00010 0.00002 0.11261 0.00000 -0.00000 -0.00592 0.00000 0.00000
0.00000 0.00000 0.00000 0.11261 0.00000 0.00000 -0.00592 0.00000
-0.00010 0.00002 -0.00000 0.00000 0.11261 0.00000 0.00000 -0.00592
Atom # 1 - Spin component 2
-2.05156 0.22849 0.00096 0.00000 0.00096 -0.00010 0.00000 -0.00010
0.22849 -0.01905 -0.00016 0.00000 -0.00016 0.00002 0.00000 0.00002
0.00096 -0.00016 -1.63504 0.00000 0.00001 0.11261 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63506 0.00000 0.00000 0.11261 0.00000
0.00096 -0.00016 0.00001 0.00000 -1.63504 -0.00000 0.00000 0.11261
-0.00010 0.00002 0.11261 0.00000 -0.00000 -0.00592 0.00000 0.00000
0.00000 0.00000 0.00000 0.11261 0.00000 0.00000 -0.00592 0.00000
-0.00010 0.00002 -0.00000 0.00000 0.11261 0.00000 0.00000 -0.00592
Atom # 8 - Spin component 1
-1.04040 2.45568 0.00001 0.00000 0.00001 -0.00007 0.00000 -0.00007
2.45568 -7.38038 -0.00004 0.00000 -0.00004 0.00024 0.00000 0.00024
0.00001 -0.00004 -0.33058 0.00000 0.00000 1.33645 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33645 0.00000
0.00001 -0.00004 0.00000 0.00000 -0.33058 -0.00000 0.00000 1.33645
-0.00007 0.00024 1.33645 0.00000 -0.00000 -6.50925 0.00000 0.00000
0.00000 0.00000 0.00000 1.33645 0.00000 0.00000 -6.50928 0.00000
-0.00007 0.00024 -0.00000 0.00000 1.33645 0.00000 0.00000 -6.50925
Atom # 8 - Spin component 2
-1.04040 2.45568 0.00001 0.00000 0.00001 -0.00007 0.00000 -0.00007
2.45568 -7.38038 -0.00004 0.00000 -0.00004 0.00024 0.00000 0.00024
0.00001 -0.00004 -0.33058 0.00000 0.00000 1.33645 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33645 0.00000
0.00001 -0.00004 0.00000 0.00000 -0.33058 -0.00000 0.00000 1.33645
-0.00007 0.00024 1.33645 0.00000 -0.00000 -6.50925 0.00000 0.00000
0.00000 0.00000 0.00000 1.33645 0.00000 0.00000 -6.50928 0.00000
-0.00007 0.00024 -0.00000 0.00000 1.33645 0.00000 0.00000 -6.50925
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00915 0.03812 -0.00004 0.00000 -0.00004 -0.00278 0.00000 -0.00278
0.03812 0.15035 -0.00175 0.00000 -0.00175 0.04871 0.00000 0.04871
-0.00004 -0.00175 1.00646 0.00000 -0.00001 0.03187 0.00000 -0.00002
0.00000 0.00000 0.00000 1.00645 0.00000 0.00000 0.03161 0.00000
-0.00004 -0.00175 -0.00001 0.00000 1.00646 -0.00002 0.00000 0.03187
-0.00278 0.04871 0.03187 0.00000 -0.00002 0.17614 0.00000 0.00560
0.00000 0.00000 0.00000 0.03161 0.00000 0.00000 0.15000 0.00000
-0.00278 0.04871 -0.00002 0.00000 0.03187 0.00560 0.00000 0.17614
Atom # 1 - Spin component 2
1.00915 0.03812 -0.00004 0.00000 -0.00004 -0.00278 0.00000 -0.00278
0.03812 0.15035 -0.00175 0.00000 -0.00175 0.04871 0.00000 0.04871
-0.00004 -0.00175 1.00646 0.00000 -0.00001 0.03187 0.00000 -0.00002
0.00000 0.00000 0.00000 1.00645 0.00000 0.00000 0.03161 0.00000
-0.00004 -0.00175 -0.00001 0.00000 1.00646 -0.00002 0.00000 0.03187
-0.00278 0.04871 0.03187 0.00000 -0.00002 0.17614 0.00000 0.00560
0.00000 0.00000 0.00000 0.03161 0.00000 0.00000 0.15000 0.00000
-0.00278 0.04871 -0.00002 0.00000 0.03187 0.00560 0.00000 0.17614
Atom # 8 - Spin component 1
0.97658 0.00388 -0.00255 0.00000 -0.00255 0.00000 0.00000 0.00000
0.00388 0.00007 0.00041 0.00000 0.00041 0.00000 0.00000 0.00000
-0.00255 0.00041 0.89202 0.00000 -0.00004 0.00405 0.00000 -0.00000
0.00000 0.00000 0.00000 0.89267 0.00000 0.00000 0.00403 0.00000
-0.00255 0.00041 -0.00004 0.00000 0.89202 -0.00000 0.00000 0.00405
0.00000 0.00000 0.00405 0.00000 -0.00000 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00403 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00000 0.00000 0.00405 -0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97658 0.00388 -0.00255 0.00000 -0.00255 0.00000 0.00000 0.00000
0.00388 0.00007 0.00041 0.00000 0.00041 0.00000 0.00000 0.00000
-0.00255 0.00041 0.89202 0.00000 -0.00004 0.00405 0.00000 -0.00000
0.00000 0.00000 0.00000 0.89267 0.00000 0.00000 0.00403 0.00000
-0.00255 0.00041 -0.00004 0.00000 0.89202 -0.00000 0.00000 0.00405
0.00000 0.00000 0.00405 0.00000 -0.00000 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00403 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00000 0.00000 0.00405 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 53.250E-18; max= 41.401E-17
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.000000000000
0.460000000000 0.040000000000 0.000000000000
0.040000000000 0.460000000000 0.000000000000
0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 3.9076E-02; max dE/dt= 9.2413E-02; dE/dt below (all hartree)
1 0.007657469678 0.007657469678 0.000000000000
2 -0.007127597067 0.007127597067 0.000000000000
3 0.007127597067 -0.007127597067 -0.000000000000
4 -0.007657469678 -0.007657469678 -0.000000000000
5 -0.092413032778 0.092413032778 0.000000000000
6 0.092413032778 -0.092413032778 -0.000000000000
7 0.022626212639 0.022626212639 0.000000000000
8 -0.022626212639 -0.022626212639 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 3.43965185583500 3.43965185583500
3 3.43965185583500 0.00000000000000 3.43965185583500
4 3.43965185583500 3.43965185583500 0.00000000000000
5 3.16447970736820 0.27517214846680 0.00000000000000
6 0.27517214846680 3.16447970736820 0.00000000000000
7 0.00000000000000 0.00000000000000 3.43965185583500
8 3.43965185583500 3.43965185583500 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.00058903612909 -0.00058903612909 -0.00000000000000
2 0.00054827669745 -0.00054827669745 -0.00000000000000
3 -0.00054827669745 0.00054827669745 0.00000000000000
4 0.00058903612909 0.00058903612909 0.00000000000000
5 0.00710869482909 -0.00710869482909 -0.00000000000000
6 -0.00710869482909 0.00710869482909 0.00000000000000
7 -0.00174047789531 -0.00174047789531 -0.00000000000000
8 0.00174047789531 0.00174047789531 -0.00000000000000
frms,max,avg= 9.0392160E-04 1.7404779E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.03028945305247 -0.03028945305247 -0.00000000000000
2 0.02819351898293 -0.02819351898293 -0.00000000000000
3 -0.02819351898293 0.02819351898293 0.00000000000000
4 0.03028945305247 0.03028945305247 0.00000000000000
5 0.36554375471580 -0.36554375471580 -0.00000000000000
6 -0.36554375471580 0.36554375471580 0.00000000000000
7 -0.08949896431741 -0.08949896431741 -0.00000000000000
8 0.08949896431741 0.08949896431741 -0.00000000000000
frms,max,avg= 4.6481514E-02 8.9498964E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.16127 Average Vxc (hartree)= -0.25507
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03361 -2.03360 -2.03171 -2.03171 -1.00117 -1.00117 -1.00117 -1.00116
-1.00115 -1.00114 -0.99934 -0.99934 -0.99933 -0.99932 -0.99927 -0.99927
-0.55166 -0.54777 -0.54667 -0.54453 -0.21544 -0.21298 -0.21194 -0.20055
-0.19117 -0.18635 -0.18309 -0.17904 -0.17579 -0.17357 -0.16685 -0.16127
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03361 -2.03360 -2.03171 -2.03171 -1.00117 -1.00117 -1.00117 -1.00116
-1.00115 -1.00114 -0.99934 -0.99934 -0.99933 -0.99932 -0.99927 -0.99927
-0.55166 -0.54777 -0.54667 -0.54453 -0.21544 -0.21298 -0.21194 -0.20055
-0.19117 -0.18635 -0.18309 -0.17904 -0.17579 -0.17357 -0.16685 -0.16127
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98695526050831E+01
hartree : 8.51597481193383E+01
xc : -2.77855862184627E+01
Ewald energy : -1.12301097337447E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82950436971917E+02
spherical_terms : -6.32337770327925E+01
total_energy : -2.39445153157292E+02
total_energy_eV : -6.51563397597957E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91653895166714E+01
Ewald energy : -1.12301097337447E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.38722458929847E+01
spherical_terms : -5.90284219218870E+00
total_energy_dc : -2.39445131260387E+02
total_energy_dc_eV : -6.51563338013446E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.24693045E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.24693045E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.57616642E-05 sigma(2 1)= 3.29419890E-06
-Cartesian components of stress tensor (GPa) [Pressure= -1.9683E+00 GPa]
- sigma(1 1)= 1.83791008E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.83791008E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.22898474E+00 sigma(2 1)= 9.69186614E-02
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 2/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.45696233074 -2.395E+02 5.954E-07 2.364E+00 9.724E-04 9.724E-04
ETOT 2 -239.43999670959 1.697E-02 4.078E-12 3.752E-01 1.885E-03 2.514E-03
ETOT 3 -239.44065802321 -6.613E-04 5.455E-10 6.377E-02 5.205E-04 1.997E-03
ETOT 4 -239.44104693810 -3.889E-04 1.656E-10 1.740E-03 3.863E-04 1.797E-03
ETOT 5 -239.44106902921 -2.209E-05 2.439E-11 1.243E-04 1.606E-04 1.739E-03
ETOT 6 -239.44107281948 -3.790E-06 2.455E-12 1.349E-06 3.974E-05 1.730E-03
ETOT 7 -239.44107288769 -6.821E-08 1.029E-13 1.812E-07 1.995E-06 1.732E-03
ETOT 8 -239.44107289914 -1.144E-08 8.753E-15 1.489E-08 1.008E-06 1.733E-03
ETOT 9 -239.44107289993 -7.961E-10 4.319E-16 1.013E-09 4.433E-07 1.732E-03
ETOT 10 -239.44107289994 -8.725E-12 9.703E-18 2.282E-11 7.812E-08 1.732E-03
At SCF step 10, forces are converged :
for the second time, max diff in force= 7.812E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.29856541E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.29856541E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.61728307E-05 sigma(2 1)= 2.73692933E-06
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -8.725E-12, res2: 2.282E-11, residm: 9.703E-18, diffor: 7.812E-08, }
etotal : -2.39441073E+02
entropy : 0.00000000E+00
fermie : -1.61518645E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.29856541E-05, 2.73692933E-06, 0.00000000E+00, ]
- [ 2.73692933E-06, 6.29856541E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.61728307E-05, ]
pressure_GPa: -1.9824E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Na]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Na]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Na]
- [ 4.6000E-01, 4.0000E-02, 0.0000E+00, I]
- [ 4.0000E-02, 4.6000E-01, 0.0000E+00, I]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, I]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -6.05863515E-04, -6.05863515E-04, -4.85452865E-31, ]
- [ 5.45597524E-04, -5.45597524E-04, -0.00000000E+00, ]
- [ -5.45597524E-04, 5.45597524E-04, -0.00000000E+00, ]
- [ 6.05863515E-04, 6.05863515E-04, 4.85452865E-31, ]
- [ 6.94449960E-03, -6.94449960E-03, 1.24275933E-28, ]
- [ -6.94449960E-03, 6.94449960E-03, -1.24275933E-28, ]
- [ -1.73206467E-03, -1.73206467E-03, 3.10689833E-29, ]
- [ 1.73206467E-03, 1.73206467E-03, -3.10689833E-29, ]
force_length_stats: {min: 7.71591418E-04, max: 9.82100551E-03, mean: 3.47473167E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.804143 3.804146 7.608289 -0.000003
2 1.60199 3.803366 3.803364 7.606730 0.000002
3 1.60199 3.803366 3.803364 7.606730 0.000002
4 1.60199 3.804143 3.804146 7.608289 -0.000003
5 2.30022 1.997788 2.002730 4.000518 -0.004942
6 2.30022 1.997788 2.002730 4.000518 -0.004942
7 2.30022 1.993960 1.995656 3.989616 -0.001696
8 2.30022 1.993960 1.995656 3.989616 -0.001696
---------------------------------------------------------------------
Sum: 23.198514 23.211793 46.410307 -0.013279
Total magnetization (from the atomic spheres): -0.013279
Total magnetization (exact up - dn): -0.025000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.536312633453687
Compensation charge over fine fft grid = 11.536083704203033
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05155 0.22849 0.00095 0.00000 0.00095 -0.00010 0.00000 -0.00010
0.22849 -0.01905 -0.00016 0.00000 -0.00016 0.00002 0.00000 0.00002
0.00095 -0.00016 -1.63503 0.00000 0.00001 0.11260 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63504 0.00000 0.00000 0.11261 0.00000
0.00095 -0.00016 0.00001 0.00000 -1.63503 -0.00000 0.00000 0.11260
-0.00010 0.00002 0.11260 0.00000 -0.00000 -0.00592 0.00000 0.00000
0.00000 0.00000 0.00000 0.11261 0.00000 0.00000 -0.00592 0.00000
-0.00010 0.00002 -0.00000 0.00000 0.11260 0.00000 0.00000 -0.00592
Atom # 1 - Spin component 2
-2.05155 0.22849 0.00095 0.00000 0.00095 -0.00010 0.00000 -0.00010
0.22849 -0.01905 -0.00016 0.00000 -0.00016 0.00002 0.00000 0.00002
0.00095 -0.00016 -1.63503 0.00000 0.00001 0.11260 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63504 0.00000 0.00000 0.11261 0.00000
0.00095 -0.00016 0.00001 0.00000 -1.63503 -0.00000 0.00000 0.11260
-0.00010 0.00002 0.11260 0.00000 -0.00000 -0.00592 0.00000 0.00000
0.00000 0.00000 0.00000 0.11261 0.00000 0.00000 -0.00592 0.00000
-0.00010 0.00002 -0.00000 0.00000 0.11260 0.00000 0.00000 -0.00592
Atom # 8 - Spin component 1
-1.04044 2.45576 0.00001 0.00000 0.00001 -0.00007 0.00000 -0.00007
2.45576 -7.38058 -0.00004 0.00000 -0.00004 0.00024 0.00000 0.00024
0.00001 -0.00004 -0.33059 0.00000 0.00000 1.33649 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33059 0.00000 0.00000 1.33649 0.00000
0.00001 -0.00004 0.00000 0.00000 -0.33059 -0.00000 0.00000 1.33649
-0.00007 0.00024 1.33649 0.00000 -0.00000 -6.50943 0.00000 0.00000
0.00000 0.00000 0.00000 1.33649 0.00000 0.00000 -6.50944 0.00000
-0.00007 0.00024 -0.00000 0.00000 1.33649 0.00000 0.00000 -6.50943
Atom # 8 - Spin component 2
-1.04042 2.45574 0.00001 0.00000 0.00001 -0.00007 0.00000 -0.00007
2.45574 -7.38053 -0.00004 0.00000 -0.00004 0.00024 0.00000 0.00024
0.00001 -0.00004 -0.33059 0.00000 -0.00000 1.33647 0.00000 0.00000
0.00000 0.00000 0.00000 -0.33059 0.00000 0.00000 1.33647 0.00000
0.00001 -0.00004 -0.00000 0.00000 -0.33059 0.00000 0.00000 1.33647
-0.00007 0.00024 1.33647 0.00000 0.00000 -6.50937 0.00000 -0.00002
0.00000 0.00000 0.00000 1.33647 0.00000 0.00000 -6.50935 0.00000
-0.00007 0.00024 0.00000 0.00000 1.33647 -0.00002 0.00000 -6.50937
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00915 0.03812 -0.00004 0.00000 -0.00004 -0.00277 0.00000 -0.00277
0.03812 0.15009 -0.00174 0.00000 -0.00174 0.04870 0.00000 0.04870
-0.00004 -0.00174 1.00647 0.00000 -0.00001 0.03191 0.00000 -0.00001
0.00000 0.00000 0.00000 1.00645 0.00000 0.00000 0.03156 0.00000
-0.00004 -0.00174 -0.00001 0.00000 1.00647 -0.00001 0.00000 0.03191
-0.00277 0.04870 0.03191 0.00000 -0.00001 0.17546 0.00000 0.00591
0.00000 0.00000 0.00000 0.03156 0.00000 0.00000 0.14991 0.00000
-0.00277 0.04870 -0.00001 0.00000 0.03191 0.00591 0.00000 0.17546
Atom # 1 - Spin component 2
1.00915 0.03812 -0.00004 0.00000 -0.00004 -0.00277 0.00000 -0.00277
0.03812 0.14991 -0.00174 0.00000 -0.00174 0.04863 0.00000 0.04863
-0.00004 -0.00174 1.00647 0.00000 -0.00001 0.03190 0.00000 -0.00000
0.00000 0.00000 0.00000 1.00645 0.00000 0.00000 0.03155 0.00000
-0.00004 -0.00174 -0.00001 0.00000 1.00647 -0.00000 0.00000 0.03190
-0.00277 0.04863 0.03190 0.00000 -0.00000 0.17558 0.00000 0.00562
0.00000 0.00000 0.00000 0.03155 0.00000 0.00000 0.14992 0.00000
-0.00277 0.04863 -0.00000 0.00000 0.03190 0.00562 0.00000 0.17558
Atom # 8 - Spin component 1
0.97662 0.00386 -0.00255 0.00000 -0.00255 0.00000 0.00000 0.00000
0.00386 0.00007 0.00041 0.00000 0.00041 0.00000 0.00000 0.00000
-0.00255 0.00041 0.89133 0.00000 0.00061 0.00403 0.00000 -0.00000
0.00000 0.00000 0.00000 0.89101 0.00000 0.00000 0.00401 0.00000
-0.00255 0.00041 0.00061 0.00000 0.89133 -0.00000 0.00000 0.00403
0.00000 0.00000 0.00403 0.00000 -0.00000 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00401 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00000 0.00000 0.00403 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97665 0.00388 -0.00255 0.00000 -0.00255 0.00000 0.00000 0.00000
0.00388 0.00007 0.00041 0.00000 0.00041 0.00000 0.00000 0.00000
-0.00255 0.00041 0.89226 0.00000 -0.00008 0.00404 0.00000 -0.00001
0.00000 0.00000 0.00000 0.89278 0.00000 0.00000 0.00402 0.00000
-0.00255 0.00041 -0.00008 0.00000 0.89226 -0.00001 0.00000 0.00404
0.00000 0.00000 0.00404 0.00000 -0.00001 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00402 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00404 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.723E-19; max= 97.028E-19
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.000000000000
0.460000000000 0.040000000000 0.000000000000
0.040000000000 0.460000000000 0.000000000000
0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 3.8231E-02; max dE/dt= 9.0278E-02; dE/dt below (all hartree)
1 0.007876225697 0.007876225697 0.000000000000
2 -0.007092767812 0.007092767812 0.000000000000
3 0.007092767812 -0.007092767812 0.000000000000
4 -0.007876225697 -0.007876225697 -0.000000000000
5 -0.090278494757 0.090278494757 -0.000000000000
6 0.090278494757 -0.090278494757 0.000000000000
7 0.022516840733 0.022516840733 -0.000000000000
8 -0.022516840733 -0.022516840733 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 3.43965185583500 3.43965185583500
3 3.43965185583500 0.00000000000000 3.43965185583500
4 3.43965185583500 3.43965185583500 0.00000000000000
5 3.16447970736820 0.27517214846680 0.00000000000000
6 0.27517214846680 3.16447970736820 0.00000000000000
7 0.00000000000000 0.00000000000000 3.43965185583500
8 3.43965185583500 3.43965185583500 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.00060586351512 -0.00060586351512 -0.00000000000000
2 0.00054559752396 -0.00054559752396 -0.00000000000000
3 -0.00054559752396 0.00054559752396 -0.00000000000000
4 0.00060586351512 0.00060586351512 0.00000000000000
5 0.00694449959668 -0.00694449959668 0.00000000000000
6 -0.00694449959668 0.00694449959668 -0.00000000000000
7 -0.00173206467174 -0.00173206467174 0.00000000000000
8 0.00173206467174 0.00173206467174 -0.00000000000000
frms,max,avg= 9.0244055E-04 1.7320647E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.03115475196032 -0.03115475196032 -0.00000000000000
2 0.02805575035473 -0.02805575035473 -0.00000000000000
3 -0.02805575035473 0.02805575035473 -0.00000000000000
4 0.03115475196032 0.03115475196032 0.00000000000000
5 0.35710049709876 -0.35710049709876 0.00000000000000
6 -0.35710049709876 0.35710049709876 -0.00000000000000
7 -0.08906633900334 -0.08906633900334 0.00000000000000
8 0.08906633900334 0.08906633900334 -0.00000000000000
frms,max,avg= 4.6405355E-02 8.9066339E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.16152 Average Vxc (hartree)= -0.25497
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03327 -2.03327 -2.03167 -2.03167 -1.00085 -1.00085 -1.00083 -1.00082
-1.00081 -1.00080 -0.99931 -0.99931 -0.99929 -0.99929 -0.99922 -0.99922
-0.55181 -0.54772 -0.54664 -0.54494 -0.21561 -0.21300 -0.21180 -0.20060
-0.19100 -0.18659 -0.18303 -0.17897 -0.17592 -0.17348 -0.16690 -0.16152
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03327 -2.03327 -2.03167 -2.03167 -1.00085 -1.00085 -1.00083 -1.00082
-1.00081 -1.00080 -0.99931 -0.99931 -0.99929 -0.99929 -0.99922 -0.99922
-0.55196 -0.54782 -0.54673 -0.54515 -0.21585 -0.21310 -0.21187 -0.20069
-0.19106 -0.18669 -0.18310 -0.17910 -0.17603 -0.17361 -0.16700 -0.16186
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98625566840272E+01
hartree : 8.51597906573426E+01
xc : -2.77776920219009E+01
Ewald energy : -1.12301097337447E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82948859095383E+02
spherical_terms : -6.32322163168425E+01
total_energy : -2.39441073751298E+02
total_energy_eV : -6.51552296969715E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91592155889237E+01
Ewald energy : -1.12301097337447E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.38746341118965E+01
spherical_terms : -5.90256954057951E+00
total_energy_dc : -2.39441072899941E+02
total_energy_dc_eV : -6.51552294653055E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.29856541E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.29856541E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.61728307E-05 sigma(2 1)= 2.73692933E-06
-Cartesian components of stress tensor (GPa) [Pressure= -1.9824E+00 GPa]
- sigma(1 1)= 1.85310161E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.85310161E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.24108167E+00 sigma(2 1)= 8.05232273E-02
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 3/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.45233493430 -2.395E+02 5.954E-07 2.312E+00 9.712E-04 9.712E-04
ETOT 2 -239.43593585196 1.640E-02 3.817E-12 3.692E-01 1.866E-03 2.494E-03
ETOT 3 -239.43659946377 -6.636E-04 5.350E-10 6.253E-02 5.191E-04 1.987E-03
ETOT 4 -239.43698381542 -3.844E-04 1.682E-10 1.735E-03 3.856E-04 1.787E-03
ETOT 5 -239.43700589171 -2.208E-05 2.423E-11 1.227E-04 1.603E-04 1.730E-03
ETOT 6 -239.43700964697 -3.755E-06 2.556E-12 1.375E-06 3.959E-05 1.721E-03
ETOT 7 -239.43700971552 -6.855E-08 1.070E-13 1.831E-07 1.978E-06 1.723E-03
ETOT 8 -239.43700972716 -1.164E-08 9.236E-15 1.449E-08 1.054E-06 1.724E-03
ETOT 9 -239.43700972791 -7.500E-10 4.688E-16 9.676E-10 4.676E-07 1.723E-03
ETOT 10 -239.43700972792 -1.077E-11 1.174E-17 3.147E-11 7.361E-08 1.723E-03
At SCF step 10, forces are converged :
for the second time, max diff in force= 7.361E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.35029904E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.35029904E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.65933123E-05 sigma(2 1)= 2.18780046E-06
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -1.077E-11, res2: 3.147E-11, residm: 1.174E-17, diffor: 7.361E-08, }
etotal : -2.39437010E+02
entropy : 0.00000000E+00
fermie : -1.61753579E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.35029904E-05, 2.18780046E-06, 0.00000000E+00, ]
- [ 2.18780046E-06, 6.35029904E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.65933123E-05, ]
pressure_GPa: -1.9967E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Na]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Na]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Na]
- [ 4.6000E-01, 4.0000E-02, 0.0000E+00, I]
- [ 4.0000E-02, 4.6000E-01, 0.0000E+00, I]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, I]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -6.22583502E-04, -6.22583502E-04, 4.85452865E-31, ]
- [ 5.42993738E-04, -5.42993738E-04, -0.00000000E+00, ]
- [ -5.42993738E-04, 5.42993738E-04, -0.00000000E+00, ]
- [ 6.22583502E-04, 6.22583502E-04, -4.85452865E-31, ]
- [ 6.78540424E-03, -6.78540424E-03, 1.24275933E-28, ]
- [ -6.78540424E-03, 6.78540424E-03, -1.24275933E-28, ]
- [ -1.72303935E-03, -1.72303935E-03, 3.10689833E-29, ]
- [ 1.72303935E-03, 1.72303935E-03, -3.10689833E-29, ]
force_length_stats: {min: 7.67909109E-04, max: 9.59601071E-03, mean: 3.42028287E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.804114 3.804121 7.608235 -0.000007
2 1.60199 3.803342 3.803338 7.606679 0.000004
3 1.60199 3.803342 3.803338 7.606679 0.000004
4 1.60199 3.804114 3.804121 7.608235 -0.000007
5 2.30022 1.994540 2.004324 3.998864 -0.009784
6 2.30022 1.994540 2.004324 3.998864 -0.009784
7 2.30022 1.992516 1.996019 3.988535 -0.003504
8 2.30022 1.992516 1.996019 3.988535 -0.003504
---------------------------------------------------------------------
Sum: 23.189023 23.215605 46.404628 -0.026582
Total magnetization (from the atomic spheres): -0.026582
Total magnetization (exact up - dn): -0.050000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.536075608452336
Compensation charge over fine fft grid = 11.535846950923130
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05154 0.22848 0.00095 0.00000 0.00095 -0.00010 0.00000 -0.00010
0.22848 -0.01905 -0.00015 0.00000 -0.00015 0.00002 0.00000 0.00002
0.00095 -0.00015 -1.63501 0.00000 0.00001 0.11260 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63502 0.00000 0.00000 0.11260 0.00000
0.00095 -0.00015 0.00001 0.00000 -1.63501 -0.00000 0.00000 0.11260
-0.00010 0.00002 0.11260 0.00000 -0.00000 -0.00592 0.00000 0.00000
0.00000 0.00000 0.00000 0.11260 0.00000 0.00000 -0.00592 0.00000
-0.00010 0.00002 -0.00000 0.00000 0.11260 0.00000 0.00000 -0.00592
Atom # 1 - Spin component 2
-2.05154 0.22848 0.00095 0.00000 0.00095 -0.00010 0.00000 -0.00010
0.22848 -0.01905 -0.00015 0.00000 -0.00015 0.00002 0.00000 0.00002
0.00095 -0.00015 -1.63501 0.00000 0.00001 0.11260 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63502 0.00000 0.00000 0.11260 0.00000
0.00095 -0.00015 0.00001 0.00000 -1.63501 -0.00000 0.00000 0.11260
-0.00010 0.00002 0.11260 0.00000 -0.00000 -0.00592 0.00000 0.00000
0.00000 0.00000 0.00000 0.11260 0.00000 0.00000 -0.00592 0.00000
-0.00010 0.00002 -0.00000 0.00000 0.11260 0.00000 0.00000 -0.00592
Atom # 8 - Spin component 1
-1.04046 2.45583 0.00001 0.00000 0.00001 -0.00007 0.00000 -0.00007
2.45583 -7.38073 -0.00004 0.00000 -0.00004 0.00024 0.00000 0.00024
0.00001 -0.00004 -0.33060 0.00000 0.00000 1.33652 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33060 0.00000 0.00000 1.33653 0.00000
0.00001 -0.00004 0.00000 0.00000 -0.33060 -0.00000 0.00000 1.33652
-0.00007 0.00024 1.33652 0.00000 -0.00000 -6.50957 0.00000 -0.00000
0.00000 0.00000 0.00000 1.33653 0.00000 0.00000 -6.50958 0.00000
-0.00007 0.00024 -0.00000 0.00000 1.33652 -0.00000 0.00000 -6.50957
Atom # 8 - Spin component 2
-1.04044 2.45578 0.00001 0.00000 0.00001 -0.00007 0.00000 -0.00007
2.45578 -7.38063 -0.00004 0.00000 -0.00004 0.00024 0.00000 0.00024
0.00001 -0.00004 -0.33059 0.00000 -0.00000 1.33649 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33059 0.00000 0.00000 1.33648 0.00000
0.00001 -0.00004 -0.00000 0.00000 -0.33059 0.00001 0.00000 1.33649
-0.00007 0.00024 1.33649 0.00000 0.00001 -6.50945 0.00000 -0.00005
0.00000 0.00000 0.00000 1.33648 0.00000 0.00000 -6.50940 0.00000
-0.00007 0.00024 0.00001 0.00000 1.33649 -0.00005 0.00000 -6.50945
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00915 0.03812 -0.00004 0.00000 -0.00004 -0.00275 0.00000 -0.00275
0.03812 0.14984 -0.00174 0.00000 -0.00174 0.04868 0.00000 0.04868
-0.00004 -0.00174 1.00647 0.00000 -0.00001 0.03195 0.00000 0.00001
0.00000 0.00000 0.00000 1.00644 0.00000 0.00000 0.03151 0.00000
-0.00004 -0.00174 -0.00001 0.00000 1.00647 0.00001 0.00000 0.03195
-0.00275 0.04868 0.03195 0.00000 0.00001 0.17480 0.00000 0.00620
0.00000 0.00000 0.00000 0.03151 0.00000 0.00000 0.14979 0.00000
-0.00275 0.04868 0.00001 0.00000 0.03195 0.00620 0.00000 0.17480
Atom # 1 - Spin component 2
1.00915 0.03811 -0.00004 0.00000 -0.00004 -0.00275 0.00000 -0.00275
0.03811 0.14947 -0.00173 0.00000 -0.00173 0.04856 0.00000 0.04856
-0.00004 -0.00173 1.00647 0.00000 -0.00001 0.03192 0.00000 0.00002
0.00000 0.00000 0.00000 1.00644 0.00000 0.00000 0.03149 0.00000
-0.00004 -0.00173 -0.00001 0.00000 1.00647 0.00002 0.00000 0.03192
-0.00275 0.04856 0.03192 0.00000 0.00002 0.17504 0.00000 0.00564
0.00000 0.00000 0.00000 0.03149 0.00000 0.00000 0.14982 0.00000
-0.00275 0.04856 0.00002 0.00000 0.03192 0.00564 0.00000 0.17504
Atom # 8 - Spin component 1
0.97667 0.00384 -0.00255 0.00000 -0.00255 0.00000 0.00000 0.00000
0.00384 0.00007 0.00041 0.00000 0.00041 0.00000 0.00000 0.00000
-0.00255 0.00041 0.89058 0.00000 0.00134 0.00401 0.00000 -0.00000
0.00000 0.00000 0.00000 0.88933 0.00000 0.00000 0.00399 0.00000
-0.00255 0.00041 0.00134 0.00000 0.89058 -0.00000 0.00000 0.00401
0.00000 0.00000 0.00401 0.00000 -0.00000 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00399 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00000 0.00000 0.00401 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97673 0.00388 -0.00254 0.00000 -0.00254 0.00000 0.00000 0.00000
0.00388 0.00007 0.00041 0.00000 0.00041 0.00000 0.00000 0.00000
-0.00254 0.00041 0.89252 0.00000 -0.00013 0.00403 0.00000 -0.00001
0.00000 0.00000 0.00000 0.89291 0.00000 0.00000 0.00402 0.00000
-0.00254 0.00041 -0.00013 0.00000 0.89252 -0.00001 0.00000 0.00403
0.00000 0.00000 0.00403 0.00000 -0.00001 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00402 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00403 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.496E-19; max= 11.745E-18
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.000000000000
0.460000000000 0.040000000000 0.000000000000
0.040000000000 0.460000000000 0.000000000000
0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 3.7412E-02; max dE/dt= 8.8210E-02; dE/dt below (all hartree)
1 0.008093585520 0.008093585520 -0.000000000000
2 -0.007058918596 0.007058918596 0.000000000000
3 0.007058918596 -0.007058918596 0.000000000000
4 -0.008093585520 -0.008093585520 0.000000000000
5 -0.088210255159 0.088210255159 -0.000000000000
6 0.088210255159 -0.088210255159 0.000000000000
7 0.022399511522 0.022399511522 -0.000000000000
8 -0.022399511522 -0.022399511522 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 3.43965185583500 3.43965185583500
3 3.43965185583500 0.00000000000000 3.43965185583500
4 3.43965185583500 3.43965185583500 0.00000000000000
5 3.16447970736820 0.27517214846680 0.00000000000000
6 0.27517214846680 3.16447970736820 0.00000000000000
7 0.00000000000000 0.00000000000000 3.43965185583500
8 3.43965185583500 3.43965185583500 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.00062258350151 -0.00062258350151 0.00000000000000
2 0.00054299373816 -0.00054299373816 -0.00000000000000
3 -0.00054299373816 0.00054299373816 -0.00000000000000
4 0.00062258350151 0.00062258350151 -0.00000000000000
5 0.00678540424300 -0.00678540424300 0.00000000000000
6 -0.00678540424300 0.00678540424300 -0.00000000000000
7 -0.00172303934783 -0.00172303934783 0.00000000000000
8 0.00172303934783 0.00172303934783 -0.00000000000000
frms,max,avg= 9.0077954E-04 1.7230393E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.03201452815721 -0.03201452815721 0.00000000000000
2 0.02792185831655 -0.02792185831655 -0.00000000000000
3 -0.02792185831655 0.02792185831655 -0.00000000000000
4 0.03201452815721 0.03201452815721 -0.00000000000000
5 0.34891948576848 -0.34891948576848 0.00000000000000
6 -0.34891948576848 0.34891948576848 -0.00000000000000
7 -0.08860223822658 -0.08860223822658 0.00000000000000
8 0.08860223822658 0.08860223822658 -0.00000000000000
frms,max,avg= 4.6319942E-02 8.8602238E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.16175 Average Vxc (hartree)= -0.25486
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03295 -2.03294 -2.03162 -2.03162 -1.00054 -1.00053 -1.00050 -1.00049
-1.00048 -1.00047 -0.99927 -0.99926 -0.99925 -0.99925 -0.99916 -0.99916
-0.55200 -0.54769 -0.54658 -0.54534 -0.21577 -0.21302 -0.21166 -0.20065
-0.19085 -0.18681 -0.18297 -0.17890 -0.17605 -0.17340 -0.16695 -0.16175
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03295 -2.03294 -2.03162 -2.03162 -1.00054 -1.00053 -1.00050 -1.00049
-1.00048 -1.00047 -0.99927 -0.99926 -0.99925 -0.99925 -0.99916 -0.99916
-0.55232 -0.54789 -0.54676 -0.54575 -0.21625 -0.21323 -0.21183 -0.20082
-0.19096 -0.18701 -0.18311 -0.17916 -0.17627 -0.17367 -0.16715 -0.16242
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98555401090520E+01
hartree : 8.51598363463560E+01
xc : -2.77698015668672E+01
Ewald energy : -1.12301097337447E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82947271104578E+02
spherical_terms : -6.32306613875217E+01
total_energy : -2.39437011262100E+02
total_energy_eV : -6.51541242374415E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91530323543184E+01
Ewald energy : -1.12301097337447E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.38770243825081E+01
spherical_terms : -5.90229933255091E+00
total_energy_dc : -2.39437009727919E+02
total_energy_dc_eV : -6.51541238199696E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.35029904E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.35029904E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.65933123E-05 sigma(2 1)= 2.18780046E-06
-Cartesian components of stress tensor (GPa) [Pressure= -1.9967E+00 GPa]
- sigma(1 1)= 1.86832217E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.86832217E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.25345267E+00 sigma(2 1)= 6.43673009E-02
------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES:
Moving images of the cell...
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 1, }
comment : Linear combination of ground state results
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -2.39282893E+02
entropy : 0.00000000E+00
fermie : -1.71729066E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.31035596E-05, -1.91593981E-05, 0.00000000E+00, ]
- [ -1.91593981E-05, 8.31035596E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.20220188E-05, ]
pressure_GPa: -2.5325E+00
cartesian_forces: # hartree/bohr
- [ -1.26427956E-03, -1.26427956E-03, 1.80588466E-28, ]
- [ 4.39602004E-04, -4.39602004E-04, 7.33228007E-27, ]
- [ -4.39602004E-04, 4.39602004E-04, -7.33228007E-27, ]
- [ 1.26427956E-03, 1.26427956E-03, -1.80588466E-28, ]
- [ 4.38887958E-04, -4.38887958E-04, 3.67856763E-26, ]
- [ -4.38887958E-04, 4.38887958E-04, -3.67856763E-26, ]
- [ -1.41619096E-03, -1.41619096E-03, 1.86413900E-27, ]
- [ 1.41619096E-03, 1.41619096E-03, -1.86413900E-27, ]
force_length_stats: {min: 6.20681302E-04, max: 2.00279646E-03, mean: 1.25828255E-03, }
...
================================================================================
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - TIME STEP 2
================================================================================
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 1/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 2, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.44509561363 -2.394E+02 9.191E-07 3.563E-05 1.822E-03 1.822E-03
ETOT 2 -239.44514512724 -4.951E-05 6.645E-13 2.727E-05 9.245E-05 1.730E-03
ETOT 3 -239.44514506844 5.880E-08 1.586E-14 5.825E-06 6.230E-06 1.730E-03
ETOT 4 -239.44514505905 9.389E-09 3.667E-15 1.160E-06 5.255E-06 1.730E-03
ETOT 5 -239.44514505724 1.815E-09 2.246E-15 7.892E-09 4.147E-06 1.729E-03
ETOT 6 -239.44514505727 -3.325E-11 2.527E-17 3.976E-10 1.735E-07 1.729E-03
ETOT 7 -239.44514505728 -1.094E-11 3.537E-18 1.290E-11 7.295E-08 1.729E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 7.295E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.25235602E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.25235602E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.57810894E-05 sigma(2 1)= 3.28482431E-06
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 2, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -1.094E-11, res2: 1.290E-11, residm: 3.537E-18, diffor: 7.295E-08, }
etotal : -2.39445145E+02
entropy : 0.00000000E+00
fermie : -1.61262493E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.25235602E-05, 3.28482431E-06, 0.00000000E+00, ]
- [ 3.28482431E-06, 6.25235602E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.57810894E-05, ]
pressure_GPa: -1.9695E+00
xred :
- [ -9.7252E-05, -9.7252E-05, 1.3891E-29, Na]
- [ 3.3816E-05, 4.9997E-01, 5.0000E-01, Na]
- [ 4.9997E-01, 3.3816E-05, 5.0000E-01, Na]
- [ 5.0010E-01, 5.0010E-01, -1.3891E-29, Na]
- [ 4.6000E-01, 4.0000E-02, 0.0000E+00, I]
- [ 4.0000E-02, 4.6000E-01, 0.0000E+00, I]
- [ -1.0894E-04, -1.0894E-04, 5.0000E-01, I]
- [ 5.0011E-01, 5.0011E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -5.97867330E-04, -5.97867330E-04, -1.55344917E-29, ]
- [ 5.52946300E-04, -5.52946300E-04, -0.00000000E+00, ]
- [ -5.52946300E-04, 5.52946300E-04, -0.00000000E+00, ]
- [ 5.97867330E-04, 5.97867330E-04, 1.55344917E-29, ]
- [ 7.09834118E-03, -7.09834118E-03, -1.24275933E-28, ]
- [ -7.09834118E-03, 7.09834118E-03, 1.24275933E-28, ]
- [ -1.72908588E-03, -1.72908588E-03, 2.48551867E-28, ]
- [ 1.72908588E-03, 1.72908588E-03, -2.48551867E-28, ]
force_length_stats: {min: 7.81984157E-04, max: 1.00385704E-02, mean: 3.52784083E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.804014 3.804014 7.608027 0.000000
2 1.60199 3.803390 3.803390 7.606781 0.000000
3 1.60199 3.803390 3.803390 7.606781 0.000000
4 1.60199 3.804014 3.804014 7.608027 -0.000000
5 2.30022 2.001075 2.001075 4.002151 -0.000000
6 2.30022 2.001075 2.001075 4.002151 -0.000000
7 2.30022 1.995332 1.995332 3.990664 -0.000000
8 2.30022 1.995332 1.995332 3.990664 -0.000000
---------------------------------------------------------------------
Sum: 23.207623 23.207623 46.415245 -0.000000
Total magnetization (from the atomic spheres): -0.000000
Total magnetization (exact up - dn): -0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.536544705179299
Compensation charge over fine fft grid = 11.536315527421582
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05156 0.22849 0.00096 0.00000 0.00096 -0.00010 0.00000 -0.00010
0.22849 -0.01905 -0.00016 0.00000 -0.00016 0.00002 0.00000 0.00002
0.00096 -0.00016 -1.63505 0.00000 0.00001 0.11261 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63507 0.00000 0.00000 0.11261 0.00000
0.00096 -0.00016 0.00001 0.00000 -1.63505 -0.00000 0.00000 0.11261
-0.00010 0.00002 0.11261 0.00000 -0.00000 -0.00592 0.00000 0.00000
0.00000 0.00000 0.00000 0.11261 0.00000 0.00000 -0.00592 0.00000
-0.00010 0.00002 -0.00000 0.00000 0.11261 0.00000 0.00000 -0.00592
Atom # 1 - Spin component 2
-2.05156 0.22849 0.00096 0.00000 0.00096 -0.00010 0.00000 -0.00010
0.22849 -0.01905 -0.00016 0.00000 -0.00016 0.00002 0.00000 0.00002
0.00096 -0.00016 -1.63505 0.00000 0.00001 0.11261 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63507 0.00000 0.00000 0.11261 0.00000
0.00096 -0.00016 0.00001 0.00000 -1.63505 -0.00000 0.00000 0.11261
-0.00010 0.00002 0.11261 0.00000 -0.00000 -0.00592 0.00000 0.00000
0.00000 0.00000 0.00000 0.11261 0.00000 0.00000 -0.00592 0.00000
-0.00010 0.00002 -0.00000 0.00000 0.11261 0.00000 0.00000 -0.00592
Atom # 8 - Spin component 1
-1.04040 2.45568 0.00001 0.00000 0.00001 -0.00007 0.00000 -0.00007
2.45568 -7.38037 -0.00004 0.00000 -0.00004 0.00024 0.00000 0.00024
0.00001 -0.00004 -0.33058 0.00000 0.00000 1.33645 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33645 0.00000
0.00001 -0.00004 0.00000 0.00000 -0.33058 -0.00000 0.00000 1.33645
-0.00007 0.00024 1.33645 0.00000 -0.00000 -6.50925 0.00000 0.00000
0.00000 0.00000 0.00000 1.33645 0.00000 0.00000 -6.50927 0.00000
-0.00007 0.00024 -0.00000 0.00000 1.33645 0.00000 0.00000 -6.50925
Atom # 8 - Spin component 2
-1.04040 2.45568 0.00001 0.00000 0.00001 -0.00007 0.00000 -0.00007
2.45568 -7.38037 -0.00004 0.00000 -0.00004 0.00024 0.00000 0.00024
0.00001 -0.00004 -0.33058 0.00000 0.00000 1.33645 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33645 0.00000
0.00001 -0.00004 0.00000 0.00000 -0.33058 -0.00000 0.00000 1.33645
-0.00007 0.00024 1.33645 0.00000 -0.00000 -6.50925 0.00000 0.00000
0.00000 0.00000 0.00000 1.33645 0.00000 0.00000 -6.50927 0.00000
-0.00007 0.00024 -0.00000 0.00000 1.33645 0.00000 0.00000 -6.50925
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00915 0.03812 -0.00004 0.00000 -0.00004 -0.00278 0.00000 -0.00278
0.03812 0.15027 -0.00175 0.00000 -0.00175 0.04858 0.00000 0.04858
-0.00004 -0.00175 1.00646 0.00000 -0.00001 0.03186 0.00000 -0.00003
0.00000 0.00000 0.00000 1.00645 0.00000 0.00000 0.03160 0.00000
-0.00004 -0.00175 -0.00001 0.00000 1.00646 -0.00003 0.00000 0.03186
-0.00278 0.04858 0.03186 0.00000 -0.00003 0.17595 0.00000 0.00563
0.00000 0.00000 0.00000 0.03160 0.00000 0.00000 0.14999 0.00000
-0.00278 0.04858 -0.00003 0.00000 0.03186 0.00563 0.00000 0.17595
Atom # 1 - Spin component 2
1.00915 0.03812 -0.00004 0.00000 -0.00004 -0.00278 0.00000 -0.00278
0.03812 0.15027 -0.00175 0.00000 -0.00175 0.04858 0.00000 0.04858
-0.00004 -0.00175 1.00646 0.00000 -0.00001 0.03186 0.00000 -0.00003
0.00000 0.00000 0.00000 1.00645 0.00000 0.00000 0.03160 0.00000
-0.00004 -0.00175 -0.00001 0.00000 1.00646 -0.00003 0.00000 0.03186
-0.00278 0.04858 0.03186 0.00000 -0.00003 0.17595 0.00000 0.00563
0.00000 0.00000 0.00000 0.03160 0.00000 0.00000 0.14999 0.00000
-0.00278 0.04858 -0.00003 0.00000 0.03186 0.00563 0.00000 0.17595
Atom # 8 - Spin component 1
0.97657 0.00388 -0.00254 0.00000 -0.00254 0.00000 0.00000 0.00000
0.00388 0.00007 0.00041 0.00000 0.00041 0.00000 0.00000 0.00000
-0.00254 0.00041 0.89203 0.00000 -0.00003 0.00405 0.00000 -0.00001
0.00000 0.00000 0.00000 0.89267 0.00000 0.00000 0.00403 0.00000
-0.00254 0.00041 -0.00003 0.00000 0.89203 -0.00001 0.00000 0.00405
0.00000 0.00000 0.00405 0.00000 -0.00001 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00403 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00405 -0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97657 0.00388 -0.00254 0.00000 -0.00254 0.00000 0.00000 0.00000
0.00388 0.00007 0.00041 0.00000 0.00041 0.00000 0.00000 0.00000
-0.00254 0.00041 0.89203 0.00000 -0.00003 0.00405 0.00000 -0.00001
0.00000 0.00000 0.00000 0.89267 0.00000 0.00000 0.00403 0.00000
-0.00254 0.00041 -0.00003 0.00000 0.89203 -0.00001 0.00000 0.00405
0.00000 0.00000 0.00405 0.00000 -0.00001 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00403 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00405 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 63.877E-20; max= 35.373E-19
reduced coordinates (array xred) for 8 atoms
-0.000097252274 -0.000097252274 0.000000000000
0.000033815539 0.499966184461 0.500000000000
0.499966184461 0.000033815539 0.500000000000
0.500097252274 0.500097252274 -0.000000000000
0.460000000000 0.040000000000 0.000000000000
0.040000000000 0.460000000000 0.000000000000
-0.000108937766 -0.000108937766 0.500000000000
0.500108937766 0.500108937766 0.500000000000
rms dE/dt= 3.9014E-02; max dE/dt= 9.2278E-02; dE/dt below (all hartree)
1 0.007772275285 0.007772275285 0.000000000000
2 -0.007188301904 0.007188301904 0.000000000000
3 0.007188301904 -0.007188301904 0.000000000000
4 -0.007772275285 -0.007772275285 -0.000000000000
5 -0.092278435354 0.092278435354 0.000000000000
6 0.092278435354 -0.092278435354 -0.000000000000
7 0.022478116496 0.022478116496 -0.000000000000
8 -0.022478116496 -0.022478116496 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.00066902793008 -0.00066902793008 0.00000000000000
2 0.00023262736163 3.43941922847337 3.43965185583500
3 3.43941922847337 0.00023262736163 3.43965185583500
4 3.44032088376507 3.44032088376507 -0.00000000000000
5 3.16447970736820 0.27517214846680 0.00000000000000
6 0.27517214846680 3.16447970736820 0.00000000000000
7 -0.00074941597875 -0.00074941597875 3.43965185583500
8 3.44040127181375 3.44040127181375 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.00059786732960 -0.00059786732960 -0.00000000000000
2 0.00055294630031 -0.00055294630031 -0.00000000000000
3 -0.00055294630031 0.00055294630031 -0.00000000000000
4 0.00059786732960 0.00059786732960 0.00000000000000
5 0.00709834118108 -0.00709834118108 -0.00000000000000
6 -0.00709834118108 0.00709834118108 0.00000000000000
7 -0.00172908588429 -0.00172908588429 0.00000000000000
8 0.00172908588429 0.00172908588429 -0.00000000000000
frms,max,avg= 9.0097884E-04 1.7290859E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.03074357160318 -0.03074357160318 -0.00000000000000
2 0.02843363959657 -0.02843363959657 -0.00000000000000
3 -0.02843363959657 0.02843363959657 -0.00000000000000
4 0.03074357160318 0.03074357160318 0.00000000000000
5 0.36501134877339 -0.36501134877339 -0.00000000000000
6 -0.36501134877339 0.36501134877339 0.00000000000000
7 -0.08891316360659 -0.08891316360659 0.00000000000000
8 0.08891316360659 0.08891316360659 -0.00000000000000
frms,max,avg= 4.6330191E-02 8.8913164E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.16126 Average Vxc (hartree)= -0.25507
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03360 -2.03360 -2.03172 -2.03172 -1.00117 -1.00117 -1.00116 -1.00115
-1.00114 -1.00113 -0.99936 -0.99935 -0.99934 -0.99933 -0.99928 -0.99928
-0.55165 -0.54778 -0.54667 -0.54452 -0.21544 -0.21297 -0.21194 -0.20054
-0.19118 -0.18635 -0.18309 -0.17905 -0.17578 -0.17358 -0.16686 -0.16126
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03360 -2.03360 -2.03172 -2.03172 -1.00117 -1.00117 -1.00116 -1.00115
-1.00114 -1.00113 -0.99936 -0.99935 -0.99934 -0.99933 -0.99928 -0.99928
-0.55165 -0.54778 -0.54667 -0.54452 -0.21544 -0.21297 -0.21194 -0.20054
-0.19118 -0.18635 -0.18309 -0.17905 -0.17578 -0.17358 -0.16686 -0.16126
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 2, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98694289698874E+01
hartree : 8.51557296420719E+01
xc : -2.77855244119466E+01
Ewald energy : -1.12304969488066E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82942507633016E+02
spherical_terms : -6.32337466072070E+01
total_energy : -2.39445145849371E+02
total_energy_eV : -6.51563377712093E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 2, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91655410710806E+01
Ewald energy : -1.12304969488066E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.38682463486354E+01
spherical_terms : -5.90283182840432E+00
total_energy_dc : -2.39445145057281E+02
total_energy_dc_eV : -6.51563375556706E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.25235602E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.25235602E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.57810894E-05 sigma(2 1)= 3.28482431E-06
-Cartesian components of stress tensor (GPa) [Pressure= -1.9695E+00 GPa]
- sigma(1 1)= 1.83950634E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.83950634E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.22955625E+00 sigma(2 1)= 9.66428514E-02
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 2/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 2, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.44103739981 -2.394E+02 9.156E-07 3.578E-05 1.814E-03 1.814E-03
ETOT 2 -239.44108679934 -4.940E-05 6.613E-13 2.730E-05 9.277E-05 1.721E-03
ETOT 3 -239.44108674033 5.901E-08 1.567E-14 5.820E-06 6.224E-06 1.722E-03
ETOT 4 -239.44108673093 9.409E-09 3.644E-15 1.158E-06 5.251E-06 1.722E-03
ETOT 5 -239.44108672911 1.815E-09 2.289E-15 7.810E-09 4.147E-06 1.721E-03
ETOT 6 -239.44108672914 -3.143E-11 2.466E-17 3.982E-10 1.727E-07 1.721E-03
ETOT 7 -239.44108672915 -5.798E-12 3.305E-18 1.291E-11 7.247E-08 1.721E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 7.247E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.30412736E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.30412736E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.61936514E-05 sigma(2 1)= 2.72752866E-06
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 2, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -5.798E-12, res2: 1.291E-11, residm: 3.305E-18, diffor: 7.247E-08, }
etotal : -2.39441087E+02
entropy : 0.00000000E+00
fermie : -1.61515047E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.30412736E-05, 2.72752866E-06, 0.00000000E+00, ]
- [ 2.72752866E-06, 6.30412736E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.61936514E-05, ]
pressure_GPa: -1.9837E+00
xred :
- [ -9.7252E-05, -9.7252E-05, 1.3891E-29, Na]
- [ 3.3816E-05, 4.9997E-01, 5.0000E-01, Na]
- [ 4.9997E-01, 3.3816E-05, 5.0000E-01, Na]
- [ 5.0010E-01, 5.0010E-01, -1.3891E-29, Na]
- [ 4.6000E-01, 4.0000E-02, 0.0000E+00, I]
- [ 4.0000E-02, 4.6000E-01, 0.0000E+00, I]
- [ -1.0894E-04, -1.0894E-04, 5.0000E-01, I]
- [ 5.0011E-01, 5.0011E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -6.14517329E-04, -6.14517329E-04, -1.55344917E-29, ]
- [ 5.50311412E-04, -5.50311412E-04, -0.00000000E+00, ]
- [ -5.50311412E-04, 5.50311412E-04, -0.00000000E+00, ]
- [ 6.14517329E-04, 6.14517329E-04, 1.55344917E-29, ]
- [ 6.93412163E-03, -6.93412163E-03, -0.00000000E+00, ]
- [ -6.93412163E-03, 6.93412163E-03, -0.00000000E+00, ]
- [ -1.72072514E-03, -1.72072514E-03, 2.48551867E-28, ]
- [ 1.72072514E-03, 1.72072514E-03, -2.48551867E-28, ]
force_length_stats: {min: 7.78257862E-04, max: 9.80632885E-03, mean: 3.47177957E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.803985 3.803988 7.607973 -0.000003
2 1.60199 3.803366 3.803364 7.606730 0.000002
3 1.60199 3.803366 3.803364 7.606730 0.000002
4 1.60199 3.803985 3.803988 7.607973 -0.000003
5 2.30022 1.997770 2.002713 4.000483 -0.004942
6 2.30022 1.997770 2.002713 4.000483 -0.004942
7 2.30022 1.993954 1.995650 3.989604 -0.001695
8 2.30022 1.993954 1.995650 3.989604 -0.001695
---------------------------------------------------------------------
Sum: 23.198151 23.211430 46.409580 -0.013279
Total magnetization (from the atomic spheres): -0.013279
Total magnetization (exact up - dn): -0.025000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.536309657160642
Compensation charge over fine fft grid = 11.536080481557887
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05155 0.22849 0.00095 0.00000 0.00095 -0.00010 0.00000 -0.00010
0.22849 -0.01905 -0.00015 0.00000 -0.00015 0.00002 0.00000 0.00002
0.00095 -0.00015 -1.63504 0.00000 0.00001 0.11261 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63505 0.00000 0.00000 0.11261 0.00000
0.00095 -0.00015 0.00001 0.00000 -1.63504 -0.00000 0.00000 0.11261
-0.00010 0.00002 0.11261 0.00000 -0.00000 -0.00592 0.00000 0.00000
0.00000 0.00000 0.00000 0.11261 0.00000 0.00000 -0.00592 0.00000
-0.00010 0.00002 -0.00000 0.00000 0.11261 0.00000 0.00000 -0.00592
Atom # 1 - Spin component 2
-2.05155 0.22849 0.00095 0.00000 0.00095 -0.00010 0.00000 -0.00010
0.22849 -0.01905 -0.00015 0.00000 -0.00015 0.00002 0.00000 0.00002
0.00095 -0.00015 -1.63504 0.00000 0.00001 0.11261 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63505 0.00000 0.00000 0.11261 0.00000
0.00095 -0.00015 0.00001 0.00000 -1.63504 -0.00000 0.00000 0.11261
-0.00010 0.00002 0.11261 0.00000 -0.00000 -0.00592 0.00000 0.00000
0.00000 0.00000 0.00000 0.11261 0.00000 0.00000 -0.00592 0.00000
-0.00010 0.00002 -0.00000 0.00000 0.11261 0.00000 0.00000 -0.00592
Atom # 8 - Spin component 1
-1.04044 2.45576 0.00001 0.00000 0.00001 -0.00007 0.00000 -0.00007
2.45576 -7.38057 -0.00004 0.00000 -0.00004 0.00024 0.00000 0.00024
0.00001 -0.00004 -0.33059 0.00000 0.00000 1.33649 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33059 0.00000 0.00000 1.33649 0.00000
0.00001 -0.00004 0.00000 0.00000 -0.33059 -0.00000 0.00000 1.33649
-0.00007 0.00024 1.33649 0.00000 -0.00000 -6.50942 0.00000 0.00000
0.00000 0.00000 0.00000 1.33649 0.00000 0.00000 -6.50944 0.00000
-0.00007 0.00024 -0.00000 0.00000 1.33649 0.00000 0.00000 -6.50942
Atom # 8 - Spin component 2
-1.04042 2.45574 0.00001 0.00000 0.00001 -0.00007 0.00000 -0.00007
2.45574 -7.38053 -0.00004 0.00000 -0.00004 0.00024 0.00000 0.00024
0.00001 -0.00004 -0.33059 0.00000 -0.00000 1.33647 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33059 0.00000 0.00000 1.33647 0.00000
0.00001 -0.00004 -0.00000 0.00000 -0.33059 0.00001 0.00000 1.33647
-0.00007 0.00024 1.33647 0.00000 0.00001 -6.50936 0.00000 -0.00002
0.00000 0.00000 0.00000 1.33647 0.00000 0.00000 -6.50935 0.00000
-0.00007 0.00024 0.00001 0.00000 1.33647 -0.00002 0.00000 -6.50936
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00915 0.03812 -0.00004 0.00000 -0.00004 -0.00276 0.00000 -0.00276
0.03812 0.15001 -0.00174 0.00000 -0.00174 0.04856 0.00000 0.04856
-0.00004 -0.00174 1.00647 0.00000 -0.00001 0.03190 0.00000 -0.00001
0.00000 0.00000 0.00000 1.00644 0.00000 0.00000 0.03155 0.00000
-0.00004 -0.00174 -0.00001 0.00000 1.00647 -0.00001 0.00000 0.03190
-0.00276 0.04856 0.03190 0.00000 -0.00001 0.17528 0.00000 0.00593
0.00000 0.00000 0.00000 0.03155 0.00000 0.00000 0.14989 0.00000
-0.00276 0.04856 -0.00001 0.00000 0.03190 0.00593 0.00000 0.17528
Atom # 1 - Spin component 2
1.00915 0.03812 -0.00004 0.00000 -0.00004 -0.00276 0.00000 -0.00276
0.03812 0.14982 -0.00174 0.00000 -0.00174 0.04850 0.00000 0.04850
-0.00004 -0.00174 1.00646 0.00000 -0.00001 0.03189 0.00000 -0.00000
0.00000 0.00000 0.00000 1.00644 0.00000 0.00000 0.03154 0.00000
-0.00004 -0.00174 -0.00001 0.00000 1.00646 -0.00000 0.00000 0.03189
-0.00276 0.04850 0.03189 0.00000 -0.00000 0.17540 0.00000 0.00565
0.00000 0.00000 0.00000 0.03154 0.00000 0.00000 0.14990 0.00000
-0.00276 0.04850 -0.00000 0.00000 0.03189 0.00565 0.00000 0.17540
Atom # 8 - Spin component 1
0.97662 0.00386 -0.00254 0.00000 -0.00254 0.00000 0.00000 0.00000
0.00386 0.00007 0.00041 0.00000 0.00041 0.00000 0.00000 0.00000
-0.00254 0.00041 0.89134 0.00000 0.00061 0.00403 0.00000 -0.00000
0.00000 0.00000 0.00000 0.89101 0.00000 0.00000 0.00401 0.00000
-0.00254 0.00041 0.00061 0.00000 0.89134 -0.00000 0.00000 0.00403
0.00000 0.00000 0.00403 0.00000 -0.00000 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00401 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00000 0.00000 0.00403 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97665 0.00388 -0.00253 0.00000 -0.00253 0.00000 0.00000 0.00000
0.00388 0.00007 0.00041 0.00000 0.00041 0.00000 0.00000 0.00000
-0.00253 0.00041 0.89226 0.00000 -0.00008 0.00404 0.00000 -0.00001
0.00000 0.00000 0.00000 0.89277 0.00000 0.00000 0.00402 0.00000
-0.00253 0.00041 -0.00008 0.00000 0.89226 -0.00001 0.00000 0.00404
0.00000 0.00000 0.00404 0.00000 -0.00001 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00402 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00404 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 63.901E-20; max= 33.046E-19
reduced coordinates (array xred) for 8 atoms
-0.000097252274 -0.000097252274 0.000000000000
0.000033815539 0.499966184461 0.500000000000
0.499966184461 0.000033815539 0.500000000000
0.500097252274 0.500097252274 -0.000000000000
0.460000000000 0.040000000000 0.000000000000
0.040000000000 0.460000000000 0.000000000000
-0.000108937766 -0.000108937766 0.500000000000
0.500108937766 0.500108937766 0.500000000000
rms dE/dt= 3.8169E-02; max dE/dt= 9.0144E-02; dE/dt below (all hartree)
1 0.007988725276 0.007988725276 0.000000000000
2 -0.007154048354 0.007154048354 0.000000000000
3 0.007154048354 -0.007154048354 0.000000000000
4 -0.007988725276 -0.007988725276 -0.000000000000
5 -0.090143581209 0.090143581209 0.000000000000
6 0.090143581209 -0.090143581209 0.000000000000
7 0.022369426781 0.022369426781 -0.000000000000
8 -0.022369426781 -0.022369426781 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.00066902793008 -0.00066902793008 0.00000000000000
2 0.00023262736163 3.43941922847337 3.43965185583500
3 3.43941922847337 0.00023262736163 3.43965185583500
4 3.44032088376507 3.44032088376507 -0.00000000000000
5 3.16447970736820 0.27517214846680 0.00000000000000
6 0.27517214846680 3.16447970736820 0.00000000000000
7 -0.00074941597875 -0.00074941597875 3.43965185583500
8 3.44040127181375 3.44040127181375 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.00061451732895 -0.00061451732895 -0.00000000000000
2 0.00055031141182 -0.00055031141182 -0.00000000000000
3 -0.00055031141182 0.00055031141182 -0.00000000000000
4 0.00061451732895 0.00061451732895 0.00000000000000
5 0.00693412163148 -0.00693412163148 -0.00000000000000
6 -0.00693412163148 0.00693412163148 -0.00000000000000
7 -0.00172072513699 -0.00172072513699 0.00000000000000
8 0.00172072513699 0.00172072513699 -0.00000000000000
frms,max,avg= 8.9955164E-04 1.7207251E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.03159974892189 -0.03159974892189 -0.00000000000000
2 0.02829814819399 -0.02829814819399 -0.00000000000000
3 -0.02829814819399 0.02829814819399 -0.00000000000000
4 0.03159974892189 0.03159974892189 0.00000000000000
5 0.35656684071650 -0.35656684071650 -0.00000000000000
6 -0.35656684071650 0.35656684071650 -0.00000000000000
7 -0.08848323673078 -0.08848323673078 0.00000000000000
8 0.08848323673078 0.08848323673078 -0.00000000000000
frms,max,avg= 4.6256801E-02 8.8483237E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.16152 Average Vxc (hartree)= -0.25497
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03327 -2.03326 -2.03169 -2.03168 -1.00085 -1.00085 -1.00083 -1.00082
-1.00081 -1.00080 -0.99932 -0.99932 -0.99931 -0.99930 -0.99924 -0.99923
-0.55181 -0.54772 -0.54664 -0.54494 -0.21560 -0.21299 -0.21180 -0.20059
-0.19102 -0.18658 -0.18303 -0.17897 -0.17592 -0.17349 -0.16690 -0.16152
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03327 -2.03326 -2.03169 -2.03168 -1.00085 -1.00084 -1.00083 -1.00082
-1.00081 -1.00079 -0.99932 -0.99932 -0.99931 -0.99930 -0.99923 -0.99923
-0.55196 -0.54782 -0.54673 -0.54515 -0.21584 -0.21310 -0.21187 -0.20067
-0.19108 -0.18668 -0.18310 -0.17910 -0.17603 -0.17362 -0.16701 -0.16185
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 2, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98624229634131E+01
hartree : 8.51557791405660E+01
xc : -2.77776335043939E+01
Ewald energy : -1.12304969488066E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82940935510933E+02
spherical_terms : -6.32321948015734E+01
total_energy : -2.39441087522082E+02
total_energy_eV : -6.51552334441923E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 2, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91593582638804E+01
Ewald energy : -1.12304969488066E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.38706410870004E+01
spherical_terms : -5.90256156910576E+00
total_energy_dc : -2.39441086729147E+02
total_energy_dc_eV : -6.51552332284237E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.30412736E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.30412736E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.61936514E-05 sigma(2 1)= 2.72752866E-06
-Cartesian components of stress tensor (GPa) [Pressure= -1.9837E+00 GPa]
- sigma(1 1)= 1.85473799E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.85473799E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.24169424E+00 sigma(2 1)= 8.02466502E-02
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 3/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 2, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.43697436941 -2.394E+02 9.121E-07 3.578E-05 1.805E-03 1.805E-03
ETOT 2 -239.43702365618 -4.929E-05 6.580E-13 2.731E-05 9.299E-05 1.712E-03
ETOT 3 -239.43702359713 5.905E-08 1.549E-14 5.822E-06 6.210E-06 1.713E-03
ETOT 4 -239.43702358768 9.446E-09 3.617E-15 1.157E-06 5.250E-06 1.713E-03
ETOT 5 -239.43702358586 1.818E-09 2.316E-15 7.965E-09 4.139E-06 1.712E-03
ETOT 6 -239.43702358590 -3.683E-11 2.403E-17 4.001E-10 1.725E-07 1.712E-03
ETOT 7 -239.43702358591 -1.100E-11 3.509E-18 1.316E-11 7.204E-08 1.712E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 7.204E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.35590189E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.35590189E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.66145460E-05 sigma(2 1)= 2.17835938E-06
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 2, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -1.100E-11, res2: 1.316E-11, residm: 3.509E-18, diffor: 7.204E-08, }
etotal : -2.39437024E+02
entropy : 0.00000000E+00
fermie : -1.61750131E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.35590189E-05, 2.17835938E-06, 0.00000000E+00, ]
- [ 2.17835938E-06, 6.35590189E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.66145460E-05, ]
pressure_GPa: -1.9980E+00
xred :
- [ -9.7252E-05, -9.7252E-05, 1.3891E-29, Na]
- [ 3.3816E-05, 4.9997E-01, 5.0000E-01, Na]
- [ 4.9997E-01, 3.3816E-05, 5.0000E-01, Na]
- [ 5.0010E-01, 5.0010E-01, -1.3891E-29, Na]
- [ 4.6000E-01, 4.0000E-02, 0.0000E+00, I]
- [ 4.0000E-02, 4.6000E-01, 0.0000E+00, I]
- [ -1.0894E-04, -1.0894E-04, 5.0000E-01, I]
- [ 5.0011E-01, 5.0011E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -6.31147388E-04, -6.31147388E-04, -1.55344917E-29, ]
- [ 5.47735575E-04, -5.47735575E-04, -0.00000000E+00, ]
- [ -5.47735575E-04, 5.47735575E-04, -0.00000000E+00, ]
- [ 6.31147388E-04, 6.31147388E-04, 1.55344917E-29, ]
- [ 6.77495583E-03, -6.77495583E-03, 1.24275933E-28, ]
- [ -6.77495583E-03, 6.77495583E-03, -1.24275933E-28, ]
- [ -1.71173923E-03, -1.71173923E-03, -0.00000000E+00, ]
- [ 1.71173923E-03, 1.71173923E-03, -0.00000000E+00, ]
force_length_stats: {min: 7.74615079E-04, max: 9.58123442E-03, mean: 3.41729788E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.803957 3.803963 7.607920 -0.000007
2 1.60199 3.803342 3.803338 7.606680 0.000004
3 1.60199 3.803342 3.803338 7.606680 0.000004
4 1.60199 3.803957 3.803963 7.607920 -0.000007
5 2.30022 1.994521 2.004307 3.998829 -0.009786
6 2.30022 1.994521 2.004307 3.998829 -0.009786
7 2.30022 1.992510 1.996013 3.988523 -0.003502
8 2.30022 1.992510 1.996013 3.988523 -0.003502
---------------------------------------------------------------------
Sum: 23.188660 23.215242 46.403902 -0.026581
Total magnetization (from the atomic spheres): -0.026581
Total magnetization (exact up - dn): -0.050000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.536072926975905
Compensation charge over fine fft grid = 11.535843754338373
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05154 0.22848 0.00095 0.00000 0.00095 -0.00010 0.00000 -0.00010
0.22848 -0.01905 -0.00015 0.00000 -0.00015 0.00002 0.00000 0.00002
0.00095 -0.00015 -1.63502 0.00000 0.00001 0.11260 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63503 0.00000 0.00000 0.11260 0.00000
0.00095 -0.00015 0.00001 0.00000 -1.63502 -0.00000 0.00000 0.11260
-0.00010 0.00002 0.11260 0.00000 -0.00000 -0.00592 0.00000 0.00000
0.00000 0.00000 0.00000 0.11260 0.00000 0.00000 -0.00592 0.00000
-0.00010 0.00002 -0.00000 0.00000 0.11260 0.00000 0.00000 -0.00592
Atom # 1 - Spin component 2
-2.05154 0.22848 0.00095 0.00000 0.00095 -0.00010 0.00000 -0.00010
0.22848 -0.01905 -0.00015 0.00000 -0.00015 0.00002 0.00000 0.00002
0.00095 -0.00015 -1.63502 0.00000 0.00001 0.11260 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63503 0.00000 0.00000 0.11260 0.00000
0.00095 -0.00015 0.00001 0.00000 -1.63502 -0.00000 0.00000 0.11260
-0.00010 0.00002 0.11260 0.00000 -0.00000 -0.00592 0.00000 0.00000
0.00000 0.00000 0.00000 0.11260 0.00000 0.00000 -0.00592 0.00000
-0.00010 0.00002 -0.00000 0.00000 0.11260 0.00000 0.00000 -0.00592
Atom # 8 - Spin component 1
-1.04046 2.45582 0.00001 0.00000 0.00001 -0.00007 0.00000 -0.00007
2.45582 -7.38072 -0.00004 0.00000 -0.00004 0.00024 0.00000 0.00024
0.00001 -0.00004 -0.33060 0.00000 0.00000 1.33652 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33060 0.00000 0.00000 1.33653 0.00000
0.00001 -0.00004 0.00000 0.00000 -0.33060 -0.00000 0.00000 1.33652
-0.00007 0.00024 1.33652 0.00000 -0.00000 -6.50957 0.00000 -0.00000
0.00000 0.00000 0.00000 1.33653 0.00000 0.00000 -6.50958 0.00000
-0.00007 0.00024 -0.00000 0.00000 1.33652 -0.00000 0.00000 -6.50957
Atom # 8 - Spin component 2
-1.04044 2.45577 0.00001 0.00000 0.00001 -0.00007 0.00000 -0.00007
2.45577 -7.38063 -0.00004 0.00000 -0.00004 0.00024 0.00000 0.00024
0.00001 -0.00004 -0.33059 0.00000 -0.00000 1.33649 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33059 0.00000 0.00000 1.33648 0.00000
0.00001 -0.00004 -0.00000 0.00000 -0.33059 0.00001 0.00000 1.33649
-0.00007 0.00024 1.33649 0.00000 0.00001 -6.50945 0.00000 -0.00005
0.00000 0.00000 0.00000 1.33648 0.00000 0.00000 -6.50940 0.00000
-0.00007 0.00024 0.00001 0.00000 1.33649 -0.00005 0.00000 -6.50945
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00915 0.03811 -0.00004 0.00000 -0.00004 -0.00275 0.00000 -0.00275
0.03811 0.14976 -0.00173 0.00000 -0.00173 0.04854 0.00000 0.04854
-0.00004 -0.00173 1.00647 0.00000 -0.00001 0.03194 0.00000 0.00001
0.00000 0.00000 0.00000 1.00644 0.00000 0.00000 0.03150 0.00000
-0.00004 -0.00173 -0.00001 0.00000 1.00647 0.00001 0.00000 0.03194
-0.00275 0.04854 0.03194 0.00000 0.00001 0.17462 0.00000 0.00622
0.00000 0.00000 0.00000 0.03150 0.00000 0.00000 0.14978 0.00000
-0.00275 0.04854 0.00001 0.00000 0.03194 0.00622 0.00000 0.17462
Atom # 1 - Spin component 2
1.00915 0.03811 -0.00004 0.00000 -0.00004 -0.00275 0.00000 -0.00275
0.03811 0.14938 -0.00173 0.00000 -0.00173 0.04842 0.00000 0.04842
-0.00004 -0.00173 1.00647 0.00000 -0.00001 0.03191 0.00000 0.00002
0.00000 0.00000 0.00000 1.00644 0.00000 0.00000 0.03148 0.00000
-0.00004 -0.00173 -0.00001 0.00000 1.00647 0.00002 0.00000 0.03191
-0.00275 0.04842 0.03191 0.00000 0.00002 0.17486 0.00000 0.00567
0.00000 0.00000 0.00000 0.03148 0.00000 0.00000 0.14980 0.00000
-0.00275 0.04842 0.00002 0.00000 0.03191 0.00567 0.00000 0.17486
Atom # 8 - Spin component 1
0.97667 0.00384 -0.00254 0.00000 -0.00254 0.00000 0.00000 0.00000
0.00384 0.00007 0.00041 0.00000 0.00041 0.00000 0.00000 0.00000
-0.00254 0.00041 0.89058 0.00000 0.00134 0.00401 0.00000 -0.00000
0.00000 0.00000 0.00000 0.88932 0.00000 0.00000 0.00399 0.00000
-0.00254 0.00041 0.00134 0.00000 0.89058 -0.00000 0.00000 0.00401
0.00000 0.00000 0.00401 0.00000 -0.00000 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00399 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00000 0.00000 0.00401 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97673 0.00388 -0.00253 0.00000 -0.00253 0.00000 0.00000 0.00000
0.00388 0.00007 0.00041 0.00000 0.00041 0.00000 0.00000 0.00000
-0.00253 0.00041 0.89252 0.00000 -0.00012 0.00403 0.00000 -0.00001
0.00000 0.00000 0.00000 0.89291 0.00000 0.00000 0.00402 0.00000
-0.00253 0.00041 -0.00012 0.00000 0.89252 -0.00001 0.00000 0.00403
0.00000 0.00000 0.00403 0.00000 -0.00001 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00402 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00403 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 64.223E-20; max= 35.093E-19
reduced coordinates (array xred) for 8 atoms
-0.000097252274 -0.000097252274 0.000000000000
0.000033815539 0.499966184461 0.500000000000
0.499966184461 0.000033815539 0.500000000000
0.500097252274 0.500097252274 -0.000000000000
0.460000000000 0.040000000000 0.000000000000
0.040000000000 0.460000000000 0.000000000000
-0.000108937766 -0.000108937766 0.500000000000
0.500108937766 0.500108937766 0.500000000000
rms dE/dt= 3.7350E-02; max dE/dt= 8.8074E-02; dE/dt below (all hartree)
1 0.008204916041 0.008204916041 0.000000000000
2 -0.007120562481 0.007120562481 0.000000000000
3 0.007120562481 -0.007120562481 0.000000000000
4 -0.008204916041 -0.008204916041 -0.000000000000
5 -0.088074425800 0.088074425800 -0.000000000000
6 0.088074425800 -0.088074425800 0.000000000000
7 0.022252609983 0.022252609983 0.000000000000
8 -0.022252609983 -0.022252609983 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.00066902793008 -0.00066902793008 0.00000000000000
2 0.00023262736163 3.43941922847337 3.43965185583500
3 3.43941922847337 0.00023262736163 3.43965185583500
4 3.44032088376507 3.44032088376507 -0.00000000000000
5 3.16447970736820 0.27517214846680 0.00000000000000
6 0.27517214846680 3.16447970736820 0.00000000000000
7 -0.00074941597875 -0.00074941597875 3.43965185583500
8 3.44040127181375 3.44040127181375 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.00063114738774 -0.00063114738774 -0.00000000000000
2 0.00054773557543 -0.00054773557543 -0.00000000000000
3 -0.00054773557543 0.00054773557543 -0.00000000000000
4 0.00063114738774 0.00063114738774 0.00000000000000
5 0.00677495583078 -0.00677495583078 0.00000000000000
6 -0.00677495583078 0.00677495583078 -0.00000000000000
7 -0.00171173922948 -0.00171173922948 -0.00000000000000
8 0.00171173922948 0.00171173922948 -0.00000000000000
frms,max,avg= 8.9794982E-04 1.7117392E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.03245490085604 -0.03245490085604 -0.00000000000000
2 0.02816569337225 -0.02816569337225 -0.00000000000000
3 -0.02816569337225 0.02816569337225 -0.00000000000000
4 0.03245490085604 0.03245490085604 0.00000000000000
5 0.34838220685506 -0.34838220685506 0.00000000000000
6 -0.34838220685506 0.34838220685506 -0.00000000000000
7 -0.08802116282681 -0.08802116282681 -0.00000000000000
8 0.08802116282681 0.08802116282681 -0.00000000000000
frms,max,avg= 4.6174433E-02 8.8021163E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.16175 Average Vxc (hartree)= -0.25487
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03294 -2.03294 -2.03164 -2.03163 -1.00053 -1.00053 -1.00050 -1.00049
-1.00048 -1.00047 -0.99929 -0.99928 -0.99927 -0.99926 -0.99918 -0.99918
-0.55199 -0.54769 -0.54658 -0.54533 -0.21576 -0.21301 -0.21166 -0.20064
-0.19087 -0.18680 -0.18297 -0.17890 -0.17604 -0.17341 -0.16695 -0.16175
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03294 -2.03294 -2.03164 -2.03163 -1.00053 -1.00053 -1.00050 -1.00049
-1.00048 -1.00047 -0.99929 -0.99928 -0.99927 -0.99927 -0.99918 -0.99918
-0.55231 -0.54789 -0.54676 -0.54575 -0.21624 -0.21322 -0.21182 -0.20081
-0.19098 -0.18700 -0.18311 -0.17916 -0.17627 -0.17368 -0.16716 -0.16241
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 2, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98554065428363E+01
hartree : 8.51558250734463E+01
xc : -2.77697427942458E+01
Ewald energy : -1.12304969488066E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82939347625459E+02
spherical_terms : -6.32306397625973E+01
total_energy : -2.39437024375180E+02
total_energy_eV : -6.51541278056920E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 2, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91531747233021E+01
Ewald energy : -1.12304969488066E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.38730316519716E+01
spherical_terms : -5.90229140147512E+00
total_energy_dc : -2.39437023585909E+02
total_energy_dc_eV : -6.51541275909206E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.35590189E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.35590189E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.66145460E-05 sigma(2 1)= 2.17835938E-06
-Cartesian components of stress tensor (GPa) [Pressure= -1.9980E+00 GPa]
- sigma(1 1)= 1.86997058E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.86997058E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.25407739E+00 sigma(2 1)= 6.40895347E-02
------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 1.383E-05 Hartree
Moving images of the cell...
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 2, image: 1, }
comment : Linear combination of ground state results
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -2.39282908E+02
entropy : 0.00000000E+00
fermie : -1.71714034E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.32314550E-05, -1.91695288E-05, 0.00000000E+00, ]
- [ -1.91695288E-05, 8.32314550E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.21169145E-05, ]
pressure_GPa: -2.5359E+00
cartesian_forces: # hartree/bohr
- [ -1.26426611E-03, -1.26426611E-03, -1.55344917E-29, ]
- [ 4.46369719E-04, -4.46369719E-04, 0.00000000E+00, ]
- [ -4.46369719E-04, 4.46369719E-04, 0.00000000E+00, ]
- [ 1.26426611E-03, 1.26426611E-03, 1.55344917E-29, ]
- [ 4.28484219E-04, -4.28484219E-04, 4.84676140E-27, ]
- [ -4.28484219E-04, 4.28484219E-04, -4.84676140E-27, ]
- [ -1.40715920E-03, -1.40715920E-03, 5.21958920E-27, ]
- [ 1.40715920E-03, 1.40715920E-03, -5.21958920E-27, ]
force_length_stats: {min: 6.05968194E-04, max: 1.99002362E-03, mean: 1.25379905E-03, }
...
================================================================================
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - TIME STEP 3
================================================================================
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 1/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 3, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.42297337190 -2.394E+02 1.479E-06 7.993E-01 1.184E-02 1.184E-02
ETOT 2 -239.43775740235 -1.478E-02 4.982E-12 7.614E-02 1.191E-02 4.665E-03
ETOT 3 -239.44074904577 -2.992E-03 1.896E-10 2.779E-03 1.010E-03 5.158E-03
ETOT 4 -239.44123011690 -4.811E-04 7.569E-12 2.636E-04 1.295E-04 5.158E-03
ETOT 5 -239.44128048775 -5.037E-05 3.786E-13 2.352E-05 2.539E-05 5.151E-03
ETOT 6 -239.44128497895 -4.491E-06 4.735E-14 2.073E-06 6.639E-06 5.151E-03
ETOT 7 -239.44128537789 -3.989E-07 9.405E-15 1.703E-07 1.477E-06 5.151E-03
ETOT 8 -239.44128541375 -3.586E-08 4.898E-16 1.310E-08 3.724E-07 5.151E-03
ETOT 9 -239.44128541694 -3.191E-09 2.513E-17 1.223E-09 5.366E-08 5.151E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 5.366E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.61137711E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.61137711E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.36183040E-05 sigma(2 1)= -4.80521318E-06
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 3, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -3.191E-09, res2: 1.223E-09, residm: 2.513E-17, diffor: 5.366E-08, }
etotal : -2.39441285E+02
entropy : 0.00000000E+00
fermie : -1.59644174E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.61137711E-05, -4.80521318E-06, 0.00000000E+00, ]
- [ -4.80521318E-06, 6.61137711E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.36183040E-05, ]
pressure_GPa: -2.1168E+00
xred :
- [ -3.8044E-02, -3.8044E-02, 0.0000E+00, Na]
- [ 1.3429E-02, 4.8657E-01, 5.0000E-01, Na]
- [ 4.8657E-01, 1.3429E-02, 5.0000E-01, Na]
- [ 5.3804E-01, 5.3804E-01, 0.0000E+00, Na]
- [ 4.6000E-01, 4.0000E-02, 0.0000E+00, I]
- [ 4.0000E-02, 4.6000E-01, 0.0000E+00, I]
- [ -4.2347E-02, -4.2347E-02, 5.0000E-01, I]
- [ 5.4235E-01, 5.4235E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 1.27760503E-03, 1.27760503E-03, -0.00000000E+00, ]
- [ 5.02915384E-04, -5.02915384E-04, -0.00000000E+00, ]
- [ -5.02915384E-04, 5.02915384E-04, -0.00000000E+00, ]
- [ -1.27760503E-03, -1.27760503E-03, -0.00000000E+00, ]
- [ 4.81916301E-03, -4.81916301E-03, 3.97682987E-27, ]
- [ -4.81916301E-03, 4.81916301E-03, -3.97682987E-27, ]
- [ 5.15148320E-03, 5.15148320E-03, -0.00000000E+00, ]
- [ -5.15148320E-03, -5.15148320E-03, -0.00000000E+00, ]
force_length_stats: {min: 7.11229757E-04, max: 7.28529741E-03, mean: 4.15466480E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.803208 3.803208 7.606416 -0.000000
2 1.60199 3.804234 3.804234 7.608468 0.000000
3 1.60199 3.804234 3.804234 7.608468 0.000000
4 1.60199 3.803208 3.803208 7.606416 -0.000000
5 2.30022 1.996770 1.996770 3.993541 -0.000000
6 2.30022 1.996770 1.996770 3.993541 -0.000000
7 2.30022 2.000833 2.000833 4.001666 -0.000000
8 2.30022 2.000833 2.000833 4.001666 -0.000000
---------------------------------------------------------------------
Sum: 23.210091 23.210091 46.420182 -0.000000
Total magnetization (from the atomic spheres): -0.000000
Total magnetization (exact up - dn): -0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.534184892991808
Compensation charge over fine fft grid = 11.533990060578573
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05272 0.22870 0.00024 0.00000 0.00024 -0.00003 0.00000 -0.00003
0.22870 -0.01909 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000
0.00024 -0.00004 -1.63707 0.00000 -0.00002 0.11282 0.00000 0.00000
0.00000 0.00000 0.00000 -1.63704 0.00000 0.00000 0.11282 0.00000
0.00024 -0.00004 -0.00002 0.00000 -1.63707 0.00000 0.00000 0.11282
-0.00003 0.00000 0.11282 0.00000 0.00000 -0.00595 0.00000 -0.00000
0.00000 0.00000 0.00000 0.11282 0.00000 0.00000 -0.00595 0.00000
-0.00003 0.00000 0.00000 0.00000 0.11282 -0.00000 0.00000 -0.00595
Atom # 1 - Spin component 2
-2.05272 0.22870 0.00024 0.00000 0.00024 -0.00003 0.00000 -0.00003
0.22870 -0.01909 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000
0.00024 -0.00004 -1.63707 0.00000 -0.00002 0.11282 0.00000 0.00000
0.00000 0.00000 0.00000 -1.63704 0.00000 0.00000 0.11282 0.00000
0.00024 -0.00004 -0.00002 0.00000 -1.63707 0.00000 0.00000 0.11282
-0.00003 0.00000 0.11282 0.00000 0.00000 -0.00595 0.00000 -0.00000
0.00000 0.00000 0.00000 0.11282 0.00000 0.00000 -0.00595 0.00000
-0.00003 0.00000 0.00000 0.00000 0.11282 -0.00000 0.00000 -0.00595
Atom # 8 - Spin component 1
-1.04076 2.45667 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000
2.45667 -7.38308 0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00006
0.00001 0.00000 -0.33064 0.00000 -0.00001 1.33678 0.00000 0.00004
0.00000 0.00000 0.00000 -0.33064 0.00000 0.00000 1.33675 0.00000
0.00001 0.00000 -0.00001 0.00000 -0.33064 0.00004 0.00000 1.33678
-0.00000 -0.00006 1.33678 0.00000 0.00004 -6.51093 0.00000 -0.00018
0.00000 0.00000 0.00000 1.33675 0.00000 0.00000 -6.51076 0.00000
-0.00000 -0.00006 0.00004 0.00000 1.33678 -0.00018 0.00000 -6.51093
Atom # 8 - Spin component 2
-1.04076 2.45667 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000
2.45667 -7.38308 0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00006
0.00001 0.00000 -0.33064 0.00000 -0.00001 1.33678 0.00000 0.00004
0.00000 0.00000 0.00000 -0.33064 0.00000 0.00000 1.33675 0.00000
0.00001 0.00000 -0.00001 0.00000 -0.33064 0.00004 0.00000 1.33678
-0.00000 -0.00006 1.33678 0.00000 0.00004 -6.51093 0.00000 -0.00018
0.00000 0.00000 0.00000 1.33675 0.00000 0.00000 -6.51076 0.00000
-0.00000 -0.00006 0.00004 0.00000 1.33678 -0.00018 0.00000 -6.51093
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00911 0.03783 -0.00004 0.00000 -0.00004 -0.00114 0.00000 -0.00114
0.03783 0.13479 -0.00077 0.00000 -0.00077 0.00153 0.00000 0.00153
-0.00004 -0.00077 1.00633 0.00000 0.00004 0.03017 0.00000 0.00061
0.00000 0.00000 0.00000 1.00630 0.00000 0.00000 0.02958 0.00000
-0.00004 -0.00077 0.00004 0.00000 1.00633 0.00061 0.00000 0.03017
-0.00114 0.00153 0.03017 0.00000 0.00061 0.13906 0.00000 0.00023
0.00000 0.00000 0.00000 0.02958 0.00000 0.00000 0.14788 0.00000
-0.00114 0.00153 0.00061 0.00000 0.03017 0.00023 0.00000 0.13906
Atom # 1 - Spin component 2
1.00911 0.03783 -0.00004 0.00000 -0.00004 -0.00114 0.00000 -0.00114
0.03783 0.13479 -0.00077 0.00000 -0.00077 0.00153 0.00000 0.00153
-0.00004 -0.00077 1.00633 0.00000 0.00004 0.03017 0.00000 0.00061
0.00000 0.00000 0.00000 1.00630 0.00000 0.00000 0.02958 0.00000
-0.00004 -0.00077 0.00004 0.00000 1.00633 0.00061 0.00000 0.03017
-0.00114 0.00153 0.03017 0.00000 0.00061 0.13906 0.00000 0.00023
0.00000 0.00000 0.00000 0.02958 0.00000 0.00000 0.14788 0.00000
-0.00114 0.00153 0.00061 0.00000 0.03017 0.00023 0.00000 0.13906
Atom # 8 - Spin component 1
0.97713 0.00385 0.00248 0.00000 0.00248 0.00006 0.00000 0.00006
0.00385 0.00008 -0.00020 0.00000 -0.00020 0.00001 0.00000 0.00001
0.00248 -0.00020 0.89462 0.00000 0.00435 0.00402 0.00000 -0.00019
0.00000 0.00000 0.00000 0.88881 0.00000 0.00000 0.00413 0.00000
0.00248 -0.00020 0.00435 0.00000 0.89462 -0.00019 0.00000 0.00402
0.00006 0.00001 0.00402 0.00000 -0.00019 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00413 0.00000 0.00000 0.00002 0.00000
0.00006 0.00001 -0.00019 0.00000 0.00402 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97713 0.00385 0.00248 0.00000 0.00248 0.00006 0.00000 0.00006
0.00385 0.00008 -0.00020 0.00000 -0.00020 0.00001 0.00000 0.00001
0.00248 -0.00020 0.89462 0.00000 0.00435 0.00402 0.00000 -0.00019
0.00000 0.00000 0.00000 0.88881 0.00000 0.00000 0.00413 0.00000
0.00248 -0.00020 0.00435 0.00000 0.89462 -0.00019 0.00000 0.00402
0.00006 0.00001 0.00402 0.00000 -0.00019 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00413 0.00000 0.00000 0.00002 0.00000
0.00006 0.00001 -0.00019 0.00000 0.00402 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.165E-19; max= 25.135E-18
reduced coordinates (array xred) for 8 atoms
-0.038043961537 -0.038043961537 0.000000000000
0.013429433242 0.486570566758 0.500000000000
0.486570566758 0.013429433242 0.500000000000
0.538043961537 0.538043961537 0.000000000000
0.460000000000 0.040000000000 0.000000000000
0.040000000000 0.460000000000 0.000000000000
-0.042347332330 -0.042347332330 0.500000000000
0.542347332330 0.542347332330 0.500000000000
rms dE/dt= 3.8141E-02; max dE/dt= 6.6969E-02; dE/dt below (all hartree)
1 -0.016608865437 -0.016608865437 0.000000000000
2 -0.006537899991 0.006537899991 0.000000000000
3 0.006537899991 -0.006537899991 0.000000000000
4 0.016608865437 0.016608865437 0.000000000000
5 -0.062649119077 0.062649119077 -0.000000000000
6 0.062649119077 -0.062649119077 0.000000000000
7 -0.066969281653 -0.066969281653 0.000000000000
8 0.066969281653 0.066969281653 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.26171596580818 -0.26171596580818 0.00000000000000
2 0.09238514994967 3.34726670588533 3.43965185583500
3 3.34726670588533 0.09238514994967 3.43965185583500
4 3.70136782164318 3.70136782164318 0.00000000000000
5 3.16447970736820 0.27517214846680 0.00000000000000
6 0.27517214846680 3.16447970736820 0.00000000000000
7 -0.29132016047997 -0.29132016047997 3.43965185583500
8 3.73097201631497 3.73097201631497 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00127760503365 0.00127760503365 -0.00000000000000
2 0.00050291538394 -0.00050291538394 -0.00000000000000
3 -0.00050291538394 0.00050291538394 -0.00000000000000
4 -0.00127760503365 -0.00127760503365 -0.00000000000000
5 0.00481916300590 -0.00481916300590 0.00000000000000
6 -0.00481916300590 0.00481916300590 -0.00000000000000
7 0.00515148320410 0.00515148320410 -0.00000000000000
8 -0.00515148320410 -0.00515148320410 -0.00000000000000
frms,max,avg= 2.5132086E-03 5.1514832E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.06569708677518 0.06569708677518 -0.00000000000000
2 0.02586094665345 -0.02586094665345 -0.00000000000000
3 -0.02586094665345 0.02586094665345 -0.00000000000000
4 -0.06569708677518 -0.06569708677518 -0.00000000000000
5 0.24781130462305 -0.24781130462305 0.00000000000000
6 -0.24781130462305 0.24781130462305 -0.00000000000000
7 0.26489989485490 0.26489989485490 -0.00000000000000
8 -0.26489989485490 -0.26489989485490 -0.00000000000000
frms,max,avg= 1.2923437E-01 2.6489989E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.15964 Average Vxc (hartree)= -0.25547
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03537 -2.03536 -2.03303 -2.03302 -1.00312 -1.00300 -1.00284 -1.00284
-1.00283 -1.00282 -1.00065 -1.00065 -1.00062 -1.00056 -1.00054 -1.00054
-0.55106 -0.54763 -0.54435 -0.54364 -0.21597 -0.21198 -0.21101 -0.19811
-0.19410 -0.18398 -0.18262 -0.17599 -0.17469 -0.17444 -0.16230 -0.16125
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03537 -2.03536 -2.03303 -2.03302 -1.00312 -1.00300 -1.00284 -1.00284
-1.00283 -1.00282 -1.00065 -1.00065 -1.00062 -1.00056 -1.00054 -1.00054
-0.55106 -0.54763 -0.54435 -0.54364 -0.21597 -0.21198 -0.21101 -0.19811
-0.19410 -0.18398 -0.18262 -0.17599 -0.17469 -0.17444 -0.16230 -0.16125
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 3, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98544378052397E+01
hartree : 8.47590403272969E+01
xc : -2.77788997622387E+01
Ewald energy : -1.12680528850049E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82160150800287E+02
spherical_terms : -6.32316296885879E+01
total_energy : -2.39441287289720E+02
total_energy_eV : -6.51552878037311E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 3, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91819843482914E+01
Ewald energy : -1.12680528850049E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.34734244595450E+01
spherical_terms : -5.90179143796097E+00
total_energy_dc : -2.39441285416941E+02
total_energy_dc_eV : -6.51552872941220E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.61137711E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.61137711E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.36183040E-05 sigma(2 1)= -4.80521318E-06
-Cartesian components of stress tensor (GPa) [Pressure= -2.1168E+00 GPa]
- sigma(1 1)= 1.94513397E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.94513397E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.46013502E+00 sigma(2 1)= -1.41374229E-01
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 2/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 3, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.41899584869 -2.394E+02 1.451E-06 8.025E-01 1.255E-02 1.255E-02
ETOT 2 -239.43374616060 -1.475E-02 5.260E-12 7.618E-02 1.262E-02 4.547E-03
ETOT 3 -239.43673798684 -2.992E-03 1.741E-10 2.852E-03 1.020E-03 5.072E-03
ETOT 4 -239.43721817419 -4.802E-04 1.840E-11 2.654E-04 1.205E-04 5.055E-03
ETOT 5 -239.43726853657 -5.036E-05 4.396E-13 2.442E-05 2.629E-05 5.048E-03
ETOT 6 -239.43727304336 -4.507E-06 5.834E-14 2.154E-06 7.312E-06 5.047E-03
ETOT 7 -239.43727344353 -4.002E-07 1.299E-14 1.731E-07 1.724E-06 5.048E-03
ETOT 8 -239.43727347949 -3.596E-08 6.030E-16 1.306E-08 3.453E-07 5.048E-03
ETOT 9 -239.43727348267 -3.185E-09 2.164E-17 1.202E-09 6.225E-08 5.048E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 6.225E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.66944650E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.66944650E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.39486337E-05 sigma(2 1)= -4.76514168E-06
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 3, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -3.185E-09, res2: 1.202E-09, residm: 2.164E-17, diffor: 6.225E-08, }
etotal : -2.39437273E+02
entropy : 0.00000000E+00
fermie : -1.59703990E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.66944650E-05, -4.76514168E-06, 0.00000000E+00, ]
- [ -4.76514168E-06, 6.66944650E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.39486337E-05, ]
pressure_GPa: -2.1314E+00
xred :
- [ -3.8044E-02, -3.8044E-02, 0.0000E+00, Na]
- [ 1.3429E-02, 4.8657E-01, 5.0000E-01, Na]
- [ 4.8657E-01, 1.3429E-02, 5.0000E-01, Na]
- [ 5.3804E-01, 5.3804E-01, 0.0000E+00, Na]
- [ 4.6000E-01, 4.0000E-02, 0.0000E+00, I]
- [ 4.0000E-02, 4.6000E-01, 0.0000E+00, I]
- [ -4.2347E-02, -4.2347E-02, 5.0000E-01, I]
- [ 5.4235E-01, 5.4235E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 1.28558225E-03, 1.28558225E-03, -0.00000000E+00, ]
- [ 5.10624703E-04, -5.10624703E-04, 2.48551867E-28, ]
- [ -5.10624703E-04, 5.10624703E-04, -2.48551867E-28, ]
- [ -1.28558225E-03, -1.28558225E-03, -0.00000000E+00, ]
- [ 4.71255406E-03, -4.71255406E-03, -0.00000000E+00, ]
- [ -4.71255406E-03, 4.71255406E-03, -0.00000000E+00, ]
- [ 5.04817284E-03, 5.04817284E-03, -0.00000000E+00, ]
- [ -5.04817284E-03, -5.04817284E-03, -0.00000000E+00, ]
force_length_stats: {min: 7.22132381E-04, max: 7.13919450E-03, mean: 4.08599315E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.803181 3.803182 7.606363 -0.000002
2 1.60199 3.804208 3.804208 7.608416 -0.000000
3 1.60199 3.804208 3.804208 7.608416 -0.000000
4 1.60199 3.803181 3.803182 7.606363 -0.000002
5 2.30022 1.994402 1.997775 3.992176 -0.003373
6 2.30022 1.994402 1.997775 3.992176 -0.003373
7 2.30022 1.998505 2.001796 4.000301 -0.003291
8 2.30022 1.998505 2.001796 4.000301 -0.003291
---------------------------------------------------------------------
Sum: 23.200590 23.213922 46.414512 -0.013332
Total magnetization (from the atomic spheres): -0.013332
Total magnetization (exact up - dn): -0.025000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.533956565895615
Compensation charge over fine fft grid = 11.533761798531962
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05267 0.22869 0.00024 0.00000 0.00024 -0.00003 0.00000 -0.00003
0.22869 -0.01909 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000
0.00024 -0.00004 -1.63698 0.00000 -0.00002 0.11281 0.00000 0.00000
0.00000 0.00000 0.00000 -1.63695 0.00000 0.00000 0.11281 0.00000
0.00024 -0.00004 -0.00002 0.00000 -1.63698 0.00000 0.00000 0.11281
-0.00003 0.00000 0.11281 0.00000 0.00000 -0.00594 0.00000 -0.00000
0.00000 0.00000 0.00000 0.11281 0.00000 0.00000 -0.00594 0.00000
-0.00003 0.00000 0.00000 0.00000 0.11281 -0.00000 0.00000 -0.00594
Atom # 1 - Spin component 2
-2.05267 0.22869 0.00024 0.00000 0.00024 -0.00003 0.00000 -0.00003
0.22869 -0.01909 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000
0.00024 -0.00004 -1.63699 0.00000 -0.00002 0.11281 0.00000 0.00000
0.00000 0.00000 0.00000 -1.63695 0.00000 0.00000 0.11281 0.00000
0.00024 -0.00004 -0.00002 0.00000 -1.63699 0.00000 0.00000 0.11281
-0.00003 0.00000 0.11281 0.00000 0.00000 -0.00594 0.00000 -0.00000
0.00000 0.00000 0.00000 0.11281 0.00000 0.00000 -0.00594 0.00000
-0.00003 0.00000 0.00000 0.00000 0.11281 -0.00000 0.00000 -0.00594
Atom # 8 - Spin component 1
-1.04070 2.45649 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2.45649 -7.38257 0.00001 0.00000 0.00001 -0.00006 0.00000 -0.00006
0.00000 0.00001 -0.33064 0.00000 -0.00001 1.33674 0.00000 0.00004
0.00000 0.00000 0.00000 -0.33063 0.00000 0.00000 1.33671 0.00000
0.00000 0.00001 -0.00001 0.00000 -0.33064 0.00004 0.00000 1.33674
0.00000 -0.00006 1.33674 0.00000 0.00004 -6.51067 0.00000 -0.00017
0.00000 0.00000 0.00000 1.33671 0.00000 0.00000 -6.51052 0.00000
0.00000 -0.00006 0.00004 0.00000 1.33674 -0.00017 0.00000 -6.51067
Atom # 8 - Spin component 2
-1.04068 2.45644 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001
2.45644 -7.38248 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00005
0.00001 0.00000 -0.33063 0.00000 -0.00000 1.33670 0.00000 0.00002
0.00000 0.00000 0.00000 -0.33063 0.00000 0.00000 1.33669 0.00000
0.00001 0.00000 -0.00000 0.00000 -0.33063 0.00002 0.00000 1.33670
-0.00001 -0.00005 1.33670 0.00000 0.00002 -6.51051 0.00000 -0.00010
0.00000 0.00000 0.00000 1.33669 0.00000 0.00000 -6.51045 0.00000
-0.00001 -0.00005 0.00002 0.00000 1.33670 -0.00010 0.00000 -6.51051
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00911 0.03782 -0.00004 0.00000 -0.00004 -0.00115 0.00000 -0.00115
0.03782 0.13451 -0.00078 0.00000 -0.00078 0.00154 0.00000 0.00154
-0.00004 -0.00078 1.00633 0.00000 0.00004 0.03019 0.00000 0.00061
0.00000 0.00000 0.00000 1.00629 0.00000 0.00000 0.02956 0.00000
-0.00004 -0.00078 0.00004 0.00000 1.00633 0.00061 0.00000 0.03019
-0.00115 0.00154 0.03019 0.00000 0.00061 0.13852 0.00000 0.00050
0.00000 0.00000 0.00000 0.02956 0.00000 0.00000 0.14763 0.00000
-0.00115 0.00154 0.00061 0.00000 0.03019 0.00050 0.00000 0.13852
Atom # 1 - Spin component 2
1.00911 0.03782 -0.00004 0.00000 -0.00004 -0.00115 0.00000 -0.00115
0.03782 0.13436 -0.00078 0.00000 -0.00078 0.00155 0.00000 0.00155
-0.00004 -0.00078 1.00633 0.00000 0.00004 0.03018 0.00000 0.00062
0.00000 0.00000 0.00000 1.00629 0.00000 0.00000 0.02956 0.00000
-0.00004 -0.00078 0.00004 0.00000 1.00633 0.00062 0.00000 0.03018
-0.00115 0.00155 0.03018 0.00000 0.00062 0.13865 0.00000 0.00023
0.00000 0.00000 0.00000 0.02956 0.00000 0.00000 0.14753 0.00000
-0.00115 0.00155 0.00062 0.00000 0.03018 0.00023 0.00000 0.13865
Atom # 8 - Spin component 1
0.97723 0.00381 0.00232 0.00000 0.00232 0.00005 0.00000 0.00005
0.00381 0.00008 -0.00018 0.00000 -0.00018 0.00001 0.00000 0.00001
0.00232 -0.00018 0.89186 0.00000 0.00216 0.00399 0.00000 -0.00020
0.00000 0.00000 0.00000 0.88917 0.00000 0.00000 0.00411 0.00000
0.00232 -0.00018 0.00216 0.00000 0.89186 -0.00020 0.00000 0.00399
0.00005 0.00001 0.00399 0.00000 -0.00020 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00411 0.00000 0.00000 0.00002 0.00000
0.00005 0.00001 -0.00020 0.00000 0.00399 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97729 0.00385 0.00246 0.00000 0.00246 0.00005 0.00000 0.00005
0.00385 0.00008 -0.00020 0.00000 -0.00020 0.00001 0.00000 0.00001
0.00246 -0.00020 0.89527 0.00000 0.00444 0.00401 0.00000 -0.00019
0.00000 0.00000 0.00000 0.88930 0.00000 0.00000 0.00412 0.00000
0.00246 -0.00020 0.00444 0.00000 0.89527 -0.00019 0.00000 0.00401
0.00005 0.00001 0.00401 0.00000 -0.00019 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00412 0.00000 0.00000 0.00002 0.00000
0.00005 0.00001 -0.00019 0.00000 0.00401 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.363E-19; max= 21.640E-18
reduced coordinates (array xred) for 8 atoms
-0.038043961537 -0.038043961537 0.000000000000
0.013429433242 0.486570566758 0.500000000000
0.486570566758 0.013429433242 0.500000000000
0.538043961537 0.538043961537 0.000000000000
0.460000000000 0.040000000000 0.000000000000
0.040000000000 0.460000000000 0.000000000000
-0.042347332330 -0.042347332330 0.500000000000
0.542347332330 0.542347332330 0.500000000000
rms dE/dt= 3.7379E-02; max dE/dt= 6.5626E-02; dE/dt below (all hartree)
1 -0.016712569188 -0.016712569188 0.000000000000
2 -0.006638121143 0.006638121143 -0.000000000000
3 0.006638121143 -0.006638121143 0.000000000000
4 0.016712569188 0.016712569188 0.000000000000
5 -0.061263202777 0.061263202777 0.000000000000
6 0.061263202777 -0.061263202777 0.000000000000
7 -0.065626246954 -0.065626246954 0.000000000000
8 0.065626246954 0.065626246954 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.26171596580818 -0.26171596580818 0.00000000000000
2 0.09238514994967 3.34726670588533 3.43965185583500
3 3.34726670588533 0.09238514994967 3.43965185583500
4 3.70136782164318 3.70136782164318 0.00000000000000
5 3.16447970736820 0.27517214846680 0.00000000000000
6 0.27517214846680 3.16447970736820 0.00000000000000
7 -0.29132016047997 -0.29132016047997 3.43965185583500
8 3.73097201631497 3.73097201631497 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00128558224526 0.00128558224526 -0.00000000000000
2 0.00051062470330 -0.00051062470330 0.00000000000000
3 -0.00051062470330 0.00051062470330 -0.00000000000000
4 -0.00128558224526 -0.00128558224526 -0.00000000000000
5 0.00471255405977 -0.00471255405977 -0.00000000000000
6 -0.00471255405977 0.00471255405977 -0.00000000000000
7 0.00504817284259 0.00504817284259 -0.00000000000000
8 -0.00504817284259 -0.00504817284259 -0.00000000000000
frms,max,avg= 2.4674552E-03 5.0481728E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.06610729145448 0.06610729145448 -0.00000000000000
2 0.02625737576035 -0.02625737576035 0.00000000000000
3 -0.02625737576035 0.02625737576035 -0.00000000000000
4 -0.06610729145448 -0.06610729145448 -0.00000000000000
5 0.24232925265838 -0.24232925265838 -0.00000000000000
6 -0.24232925265838 0.24232925265838 -0.00000000000000
7 0.25958746291682 0.25958746291682 -0.00000000000000
8 -0.25958746291682 -0.25958746291682 -0.00000000000000
frms,max,avg= 1.2688164E-01 2.5958746E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.15970 Average Vxc (hartree)= -0.25537
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03519 -2.03518 -2.03283 -2.03283 -1.00295 -1.00283 -1.00266 -1.00266
-1.00266 -1.00265 -1.00046 -1.00046 -1.00044 -1.00037 -1.00034 -1.00034
-0.55117 -0.54776 -0.54447 -0.54377 -0.21599 -0.21200 -0.21099 -0.19814
-0.19412 -0.18400 -0.18265 -0.17602 -0.17473 -0.17448 -0.16236 -0.16132
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03519 -2.03518 -2.03283 -2.03283 -1.00295 -1.00283 -1.00266 -1.00266
-1.00266 -1.00265 -1.00046 -1.00046 -1.00044 -1.00037 -1.00034 -1.00034
-0.55131 -0.54790 -0.54461 -0.54392 -0.21614 -0.21214 -0.21107 -0.19829
-0.19422 -0.18409 -0.18275 -0.17614 -0.17481 -0.17461 -0.16254 -0.16155
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 3, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98474018671831E+01
hartree : 8.47591168285219E+01
xc : -2.77710085529760E+01
Ewald energy : -1.12680528850049E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82158628608549E+02
spherical_terms : -6.32300714535928E+01
total_energy : -2.39437275090557E+02
total_energy_eV : -6.51541960288155E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 3, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91758227508963E+01
Ewald energy : -1.12680528850049E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.34758454693604E+01
spherical_terms : -5.90152009127020E+00
total_energy_dc : -2.39437273482670E+02
total_energy_dc_eV : -6.51541955912874E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.66944650E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.66944650E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.39486337E-05 sigma(2 1)= -4.76514168E-06
-Cartesian components of stress tensor (GPa) [Pressure= -2.1314E+00 GPa]
- sigma(1 1)= 1.96221858E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.96221858E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.46985366E+00 sigma(2 1)= -1.40195285E-01
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 3/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 3, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.41504138548 -2.394E+02 1.390E-06 8.088E-01 1.275E-02 1.275E-02
ETOT 2 -239.42973941259 -1.470E-02 4.667E-12 7.711E-02 1.282E-02 4.429E-03
ETOT 3 -239.43272753753 -2.988E-03 3.598E-10 3.301E-03 1.011E-03 4.982E-03
ETOT 4 -239.43320457164 -4.770E-04 3.280E-11 2.716E-04 1.056E-04 4.952E-03
ETOT 5 -239.43325492986 -5.036E-05 4.301E-13 2.650E-05 2.565E-05 4.945E-03
ETOT 6 -239.43325949272 -4.563E-06 7.751E-14 2.226E-06 9.766E-06 4.944E-03
ETOT 7 -239.43325989384 -4.011E-07 1.330E-14 1.798E-07 2.291E-06 4.945E-03
ETOT 8 -239.43325992993 -3.609E-08 8.974E-16 1.350E-08 5.320E-07 4.945E-03
ETOT 9 -239.43325993314 -3.204E-09 4.125E-17 1.287E-09 8.358E-08 4.945E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 8.358E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.72758201E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.72758201E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.42802987E-05 sigma(2 1)= -4.72481150E-06
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 3, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -3.204E-09, res2: 1.287E-09, residm: 4.125E-17, diffor: 8.358E-08, }
etotal : -2.39433260E+02
entropy : 0.00000000E+00
fermie : -1.59763951E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.72758201E-05, -4.72481150E-06, 0.00000000E+00, ]
- [ -4.72481150E-06, 6.72758201E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.42802987E-05, ]
pressure_GPa: -2.1461E+00
xred :
- [ -3.8044E-02, -3.8044E-02, 0.0000E+00, Na]
- [ 1.3429E-02, 4.8657E-01, 5.0000E-01, Na]
- [ 4.8657E-01, 1.3429E-02, 5.0000E-01, Na]
- [ 5.3804E-01, 5.3804E-01, 0.0000E+00, Na]
- [ 4.6000E-01, 4.0000E-02, 0.0000E+00, I]
- [ 4.0000E-02, 4.6000E-01, 0.0000E+00, I]
- [ -4.2347E-02, -4.2347E-02, 5.0000E-01, I]
- [ 5.4235E-01, 5.4235E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 1.29351231E-03, 1.29351231E-03, -0.00000000E+00, ]
- [ 5.18400765E-04, -5.18400765E-04, -0.00000000E+00, ]
- [ -5.18400765E-04, 5.18400765E-04, -0.00000000E+00, ]
- [ -1.29351231E-03, -1.29351231E-03, -0.00000000E+00, ]
- [ 4.60604726E-03, -4.60604726E-03, 3.97682987E-27, ]
- [ -4.60604726E-03, 4.60604726E-03, -3.97682987E-27, ]
- [ 4.94489360E-03, 4.94489360E-03, -0.00000000E+00, ]
- [ -4.94489360E-03, -4.94489360E-03, -0.00000000E+00, ]
force_length_stats: {min: 7.33129392E-04, max: 6.99313559E-03, mean: 4.01737553E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.803154 3.803157 7.606310 -0.000003
2 1.60199 3.804181 3.804182 7.608364 -0.000001
3 1.60199 3.804181 3.804182 7.608364 -0.000001
4 1.60199 3.803154 3.803157 7.606310 -0.000003
5 2.30022 1.992033 1.998778 3.990811 -0.006746
6 2.30022 1.992033 1.998778 3.990811 -0.006746
7 2.30022 1.996174 2.002759 3.998933 -0.006586
8 2.30022 1.996174 2.002759 3.998933 -0.006586
---------------------------------------------------------------------
Sum: 23.191083 23.217754 46.408837 -0.026671
Total magnetization (from the atomic spheres): -0.026671
Total magnetization (exact up - dn): -0.050000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.533727703916558
Compensation charge over fine fft grid = 11.533533101329104
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05262 0.22868 0.00024 0.00000 0.00024 -0.00003 0.00000 -0.00003
0.22868 -0.01909 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000
0.00024 -0.00004 -1.63690 0.00000 -0.00002 0.11280 0.00000 0.00000
0.00000 0.00000 0.00000 -1.63686 0.00000 0.00000 0.11280 0.00000
0.00024 -0.00004 -0.00002 0.00000 -1.63690 0.00000 0.00000 0.11280
-0.00003 0.00000 0.11280 0.00000 0.00000 -0.00594 0.00000 -0.00000
0.00000 0.00000 0.00000 0.11280 0.00000 0.00000 -0.00594 0.00000
-0.00003 0.00000 0.00000 0.00000 0.11280 -0.00000 0.00000 -0.00594
Atom # 1 - Spin component 2
-2.05262 0.22868 0.00024 0.00000 0.00024 -0.00003 0.00000 -0.00003
0.22868 -0.01909 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000
0.00024 -0.00004 -1.63690 0.00000 -0.00002 0.11280 0.00000 0.00000
0.00000 0.00000 0.00000 -1.63686 0.00000 0.00000 0.11280 0.00000
0.00024 -0.00004 -0.00002 0.00000 -1.63690 0.00000 0.00000 0.11280
-0.00003 0.00000 0.11280 0.00000 0.00000 -0.00594 0.00000 -0.00000
0.00000 0.00000 0.00000 0.11280 0.00000 0.00000 -0.00594 0.00000
-0.00003 0.00000 0.00000 0.00000 0.11280 -0.00000 0.00000 -0.00594
Atom # 8 - Spin component 1
-1.04064 2.45631 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001
2.45631 -7.38206 0.00001 0.00000 0.00001 -0.00007 0.00000 -0.00007
0.00000 0.00001 -0.33063 0.00000 -0.00001 1.33669 0.00000 0.00004
0.00000 0.00000 0.00000 -0.33062 0.00000 0.00000 1.33666 0.00000
0.00000 0.00001 -0.00001 0.00000 -0.33063 0.00004 0.00000 1.33669
0.00001 -0.00007 1.33669 0.00000 0.00004 -6.51042 0.00000 -0.00017
0.00000 0.00000 0.00000 1.33666 0.00000 0.00000 -6.51027 0.00000
0.00001 -0.00007 0.00004 0.00000 1.33669 -0.00017 0.00000 -6.51042
Atom # 8 - Spin component 2
-1.04059 2.45622 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001
2.45622 -7.38188 -0.00000 0.00000 -0.00000 -0.00003 0.00000 -0.00003
0.00001 -0.00000 -0.33061 0.00000 0.00000 1.33661 0.00000 0.00000
0.00000 0.00000 0.00000 -0.33062 0.00000 0.00000 1.33663 0.00000
0.00001 -0.00000 0.00000 0.00000 -0.33061 0.00000 0.00000 1.33661
-0.00001 -0.00003 1.33661 0.00000 0.00000 -6.51008 0.00000 -0.00002
0.00000 0.00000 0.00000 1.33663 0.00000 0.00000 -6.51014 0.00000
-0.00001 -0.00003 0.00000 0.00000 1.33661 -0.00002 0.00000 -6.51008
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00910 0.03782 -0.00004 0.00000 -0.00004 -0.00115 0.00000 -0.00115
0.03782 0.13423 -0.00078 0.00000 -0.00078 0.00155 0.00000 0.00155
-0.00004 -0.00078 1.00633 0.00000 0.00004 0.03021 0.00000 0.00062
0.00000 0.00000 0.00000 1.00629 0.00000 0.00000 0.02955 0.00000
-0.00004 -0.00078 0.00004 0.00000 1.00633 0.00062 0.00000 0.03021
-0.00115 0.00155 0.03021 0.00000 0.00062 0.13799 0.00000 0.00077
0.00000 0.00000 0.00000 0.02955 0.00000 0.00000 0.14737 0.00000
-0.00115 0.00155 0.00062 0.00000 0.03021 0.00077 0.00000 0.13799
Atom # 1 - Spin component 2
1.00910 0.03782 -0.00004 0.00000 -0.00004 -0.00115 0.00000 -0.00115
0.03782 0.13393 -0.00078 0.00000 -0.00078 0.00157 0.00000 0.00157
-0.00004 -0.00078 1.00633 0.00000 0.00004 0.03018 0.00000 0.00063
0.00000 0.00000 0.00000 1.00629 0.00000 0.00000 0.02954 0.00000
-0.00004 -0.00078 0.00004 0.00000 1.00633 0.00063 0.00000 0.03018
-0.00115 0.00157 0.03018 0.00000 0.00063 0.13824 0.00000 0.00023
0.00000 0.00000 0.00000 0.02954 0.00000 0.00000 0.14718 0.00000
-0.00115 0.00157 0.00063 0.00000 0.03018 0.00023 0.00000 0.13824
Atom # 8 - Spin component 1
0.97732 0.00377 0.00216 0.00000 0.00216 0.00005 0.00000 0.00005
0.00377 0.00008 -0.00016 0.00000 -0.00016 0.00001 0.00000 0.00001
0.00216 -0.00016 0.88909 0.00000 -0.00003 0.00395 0.00000 -0.00020
0.00000 0.00000 0.00000 0.88954 0.00000 0.00000 0.00408 0.00000
0.00216 -0.00016 -0.00003 0.00000 0.88909 -0.00020 0.00000 0.00395
0.00005 0.00001 0.00395 0.00000 -0.00020 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00408 0.00000 0.00000 0.00002 0.00000
0.00005 0.00001 -0.00020 0.00000 0.00395 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97745 0.00384 0.00245 0.00000 0.00245 0.00005 0.00000 0.00005
0.00384 0.00008 -0.00020 0.00000 -0.00020 0.00001 0.00000 0.00001
0.00245 -0.00020 0.89592 0.00000 0.00453 0.00399 0.00000 -0.00019
0.00000 0.00000 0.00000 0.88979 0.00000 0.00000 0.00410 0.00000
0.00245 -0.00020 0.00453 0.00000 0.89592 -0.00019 0.00000 0.00399
0.00005 0.00001 0.00399 0.00000 -0.00019 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00410 0.00000 0.00000 0.00002 0.00000
0.00005 0.00001 -0.00019 0.00000 0.00399 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.605E-19; max= 41.247E-18
reduced coordinates (array xred) for 8 atoms
-0.038043961537 -0.038043961537 0.000000000000
0.013429433242 0.486570566758 0.500000000000
0.486570566758 0.013429433242 0.500000000000
0.538043961537 0.538043961537 0.000000000000
0.460000000000 0.040000000000 0.000000000000
0.040000000000 0.460000000000 0.000000000000
-0.042347332330 -0.042347332330 0.500000000000
0.542347332330 0.542347332330 0.500000000000
rms dE/dt= 3.6620E-02; max dE/dt= 6.4284E-02; dE/dt below (all hartree)
1 -0.016815660064 -0.016815660064 0.000000000000
2 -0.006739209940 0.006739209940 0.000000000000
3 0.006739209940 -0.006739209940 0.000000000000
4 0.016815660064 0.016815660064 0.000000000000
5 -0.059878614340 0.059878614340 -0.000000000000
6 0.059878614340 -0.059878614340 0.000000000000
7 -0.064283616763 -0.064283616763 0.000000000000
8 0.064283616763 0.064283616763 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.26171596580818 -0.26171596580818 0.00000000000000
2 0.09238514994967 3.34726670588533 3.43965185583500
3 3.34726670588533 0.09238514994967 3.43965185583500
4 3.70136782164318 3.70136782164318 0.00000000000000
5 3.16447970736820 0.27517214846680 0.00000000000000
6 0.27517214846680 3.16447970736820 0.00000000000000
7 -0.29132016047997 -0.29132016047997 3.43965185583500
8 3.73097201631497 3.73097201631497 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00129351231262 0.00129351231262 -0.00000000000000
2 0.00051840076462 -0.00051840076462 -0.00000000000000
3 -0.00051840076462 0.00051840076462 -0.00000000000000
4 -0.00129351231262 -0.00129351231262 -0.00000000000000
5 0.00460604725693 -0.00460604725693 0.00000000000000
6 -0.00460604725693 0.00460604725693 -0.00000000000000
7 0.00494489359717 0.00494489359717 -0.00000000000000
8 -0.00494489359717 -0.00494489359717 -0.00000000000000
frms,max,avg= 2.4218398E-03 4.9448936E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.06651507187951 0.06651507187951 -0.00000000000000
2 0.02665723687713 -0.02665723687713 -0.00000000000000
3 -0.02665723687713 0.02665723687713 -0.00000000000000
4 -0.06651507187951 -0.06651507187951 -0.00000000000000
5 0.23685245311229 -0.23685245311229 0.00000000000000
6 -0.23685245311229 0.23685245311229 -0.00000000000000
7 0.25427663103226 0.25427663103226 -0.00000000000000
8 -0.25427663103226 -0.25427663103226 -0.00000000000000
frms,max,avg= 1.2453600E-01 2.5427663E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.15976 Average Vxc (hartree)= -0.25527
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03501 -2.03500 -2.03263 -2.03263 -1.00277 -1.00266 -1.00248 -1.00248
-1.00248 -1.00247 -1.00027 -1.00026 -1.00025 -1.00018 -1.00015 -1.00015
-0.55129 -0.54788 -0.54459 -0.54390 -0.21600 -0.21202 -0.21098 -0.19817
-0.19413 -0.18403 -0.18268 -0.17606 -0.17477 -0.17452 -0.16241 -0.16138
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03501 -2.03500 -2.03263 -2.03263 -1.00277 -1.00265 -1.00248 -1.00248
-1.00247 -1.00247 -1.00027 -1.00027 -1.00025 -1.00018 -1.00015 -1.00015
-0.55156 -0.54816 -0.54487 -0.54419 -0.21631 -0.21230 -0.21113 -0.19848
-0.19433 -0.18420 -0.18287 -0.17629 -0.17494 -0.17478 -0.16277 -0.16185
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 3, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98403634541781E+01
hartree : 8.47591950065438E+01
xc : -2.77631213795857E+01
Ewald energy : -1.12680528850049E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82157102441268E+02
spherical_terms : -6.32285110661005E+01
total_energy : -2.39433261597376E+02
total_energy_eV : -6.51531039017798E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 3, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91696594719661E+01
Ewald energy : -1.12680528850049E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.34782665073738E+01
spherical_terms : -5.90124878265222E+00
total_energy_dc : -2.39433259933136E+02
total_energy_dc_eV : -6.51531034489171E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.72758201E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.72758201E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.42802987E-05 sigma(2 1)= -4.72481150E-06
-Cartesian components of stress tensor (GPa) [Pressure= -2.1461E+00 GPa]
- sigma(1 1)= 1.97932263E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.97932263E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.47961158E+00 sigma(2 1)= -1.39008730E-01
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 3, image: 1, }
comment : Linear combination of ground state results
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -2.39280840E+02
entropy : 0.00000000E+00
fermie : -1.62033907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.93283081E-05, -3.20752672E-06, 0.00000000E+00, ]
- [ -3.20752672E-06, 8.93283081E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.68047875E-05, ]
pressure_GPa: -2.7015E+00
cartesian_forces: # hartree/bohr
- [ 1.59763638E-03, 1.59763638E-03, 0.00000000E+00, ]
- [ 8.09953319E-04, -8.09953319E-04, 1.98841493E-26, ]
- [ -8.09953319E-04, 8.09953319E-04, -1.98841493E-26, ]
- [ -1.59763638E-03, -1.59763638E-03, 0.00000000E+00, ]
- [ 5.52762295E-04, -5.52762295E-04, -3.14169560E-25, ]
- [ -5.52762295E-04, 5.52762295E-04, 3.14169560E-25, ]
- [ 1.01844642E-03, 1.01844642E-03, 0.00000000E+00, ]
- [ -1.01844642E-03, -1.01844642E-03, 0.00000000E+00, ]
force_length_stats: {min: 7.81723934E-04, max: 2.25939904E-03, mean: 1.40671767E-03, }
...
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 24, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 8, nkpt: 2, mband: 32, nsppol: 2, nspinor: 1, nspden: 2, mpw: 3667, }
cutoff_energies: {ecut: 17.0, pawecutdg: 40.0, }
electrons: {nelect: 6.40000000E+01, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 17, paral_kgb: 1, }
...
================================================================================
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - TIME STEP 1
================================================================================
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 1/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.45312413568 -2.395E+02 7.036E-07 2.554E+00 1.373E-03 1.373E-03
ETOT 2 -239.43319855786 1.993E-02 2.760E-11 4.158E-01 2.923E-03 3.996E-03
ETOT 3 -239.43377855474 -5.800E-04 1.613E-09 7.106E-02 7.725E-04 3.224E-03
ETOT 4 -239.43421816941 -4.396E-04 1.856E-10 2.228E-03 5.078E-04 2.716E-03
ETOT 5 -239.43424610880 -2.794E-05 5.728E-11 1.534E-04 2.315E-04 2.507E-03
ETOT 6 -239.43425142561 -5.317E-06 9.124E-12 2.379E-06 5.378E-05 2.492E-03
ETOT 7 -239.43425155495 -1.293E-07 1.966E-13 3.863E-07 3.374E-06 2.494E-03
ETOT 8 -239.43425158736 -3.241E-08 7.440E-14 2.887E-08 2.103E-06 2.495E-03
ETOT 9 -239.43425158927 -1.914E-09 2.821E-15 1.203E-09 5.843E-07 2.494E-03
ETOT 10 -239.43425158931 -3.212E-11 7.054E-17 5.977E-11 7.132E-08 2.494E-03
At SCF step 10, forces are converged :
for the second time, max diff in force= 7.132E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.12609860E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.12609860E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.51808545E-05 sigma(2 1)= 9.21002407E-06
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -3.212E-11, res2: 5.977E-11, residm: 7.054E-17, diffor: 7.132E-08, }
etotal : -2.39434252E+02
entropy : 0.00000000E+00
fermie : -1.49653295E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.12609860E-05, 9.21002407E-06, 0.00000000E+00, ]
- [ 9.21002407E-06, 4.12609860E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.51808545E-05, ]
pressure_GPa: -1.5466E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Na]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Na]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Na]
- [ 4.4000E-01, 6.0000E-02, 0.0000E+00, I]
- [ 6.0000E-02, 4.4000E-01, 0.0000E+00, I]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, I]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -2.43558644E-03, -2.43558644E-03, -0.00000000E+00, ]
- [ 8.05225222E-04, -8.05225222E-04, 1.55344917E-29, ]
- [ -8.05225222E-04, 8.05225222E-04, -1.55344917E-29, ]
- [ 2.43558644E-03, 2.43558644E-03, -0.00000000E+00, ]
- [ 1.46407893E-02, -1.46407893E-02, 2.48551867E-28, ]
- [ -1.46407893E-02, 1.46407893E-02, -2.48551867E-28, ]
- [ -2.49422526E-03, -2.49422526E-03, -0.00000000E+00, ]
- [ 2.49422526E-03, 2.49422526E-03, -0.00000000E+00, ]
force_length_stats: {min: 1.13876043E-03, max: 2.07052027E-02, mean: 7.20394243E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.805051 3.805051 7.610102 -0.000000
2 1.60199 3.803319 3.803319 7.606638 -0.000000
3 1.60199 3.803319 3.803319 7.606638 0.000000
4 1.60199 3.805051 3.805051 7.610102 -0.000000
5 2.30022 2.004798 2.004798 4.009596 0.000000
6 2.30022 2.004798 2.004798 4.009596 0.000000
7 2.30022 1.995193 1.995193 3.990385 -0.000000
8 2.30022 1.995193 1.995193 3.990385 -0.000000
---------------------------------------------------------------------
Sum: 23.216722 23.216722 46.433444 0.000000
Total magnetization (from the atomic spheres): 0.000000
Total magnetization (exact up - dn): -0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.534304177261756
Compensation charge over fine fft grid = 11.534074617522331
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05105 0.22839 0.00135 0.00000 0.00135 -0.00014 0.00000 -0.00014
0.22839 -0.01904 -0.00022 0.00000 -0.00022 0.00002 0.00000 0.00002
0.00135 -0.00022 -1.63416 0.00000 0.00002 0.11251 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63420 0.00000 0.00000 0.11252 0.00000
0.00135 -0.00022 0.00002 0.00000 -1.63416 -0.00000 0.00000 0.11251
-0.00014 0.00002 0.11251 0.00000 -0.00000 -0.00591 0.00000 0.00000
0.00000 0.00000 0.00000 0.11252 0.00000 0.00000 -0.00591 0.00000
-0.00014 0.00002 -0.00000 0.00000 0.11251 0.00000 0.00000 -0.00591
Atom # 1 - Spin component 2
-2.05105 0.22839 0.00135 0.00000 0.00135 -0.00014 0.00000 -0.00014
0.22839 -0.01904 -0.00022 0.00000 -0.00022 0.00002 0.00000 0.00002
0.00135 -0.00022 -1.63416 0.00000 0.00002 0.11251 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63420 0.00000 0.00000 0.11252 0.00000
0.00135 -0.00022 0.00002 0.00000 -1.63416 -0.00000 0.00000 0.11251
-0.00014 0.00002 0.11251 0.00000 -0.00000 -0.00591 0.00000 0.00000
0.00000 0.00000 0.00000 0.11252 0.00000 0.00000 -0.00591 0.00000
-0.00014 0.00002 -0.00000 0.00000 0.11251 0.00000 0.00000 -0.00591
Atom # 8 - Spin component 1
-1.04039 2.45566 0.00001 0.00000 0.00001 -0.00009 0.00000 -0.00009
2.45566 -7.38032 -0.00006 0.00000 -0.00006 0.00034 0.00000 0.00034
0.00001 -0.00006 -0.33058 0.00000 0.00000 1.33644 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33645 0.00000
0.00001 -0.00006 0.00000 0.00000 -0.33058 -0.00000 0.00000 1.33644
-0.00009 0.00034 1.33644 0.00000 -0.00000 -6.50921 0.00000 0.00001
0.00000 0.00000 0.00000 1.33645 0.00000 0.00000 -6.50925 0.00000
-0.00009 0.00034 -0.00000 0.00000 1.33644 0.00001 0.00000 -6.50921
Atom # 8 - Spin component 2
-1.04039 2.45566 0.00001 0.00000 0.00001 -0.00009 0.00000 -0.00009
2.45566 -7.38032 -0.00006 0.00000 -0.00006 0.00034 0.00000 0.00034
0.00001 -0.00006 -0.33058 0.00000 0.00000 1.33644 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33645 0.00000
0.00001 -0.00006 0.00000 0.00000 -0.33058 -0.00000 0.00000 1.33644
-0.00009 0.00034 1.33644 0.00000 -0.00000 -6.50921 0.00000 0.00001
0.00000 0.00000 0.00000 1.33645 0.00000 0.00000 -6.50925 0.00000
-0.00009 0.00034 -0.00000 0.00000 1.33644 0.00001 0.00000 -6.50921
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00917 0.03835 -0.00006 0.00000 -0.00006 -0.00371 0.00000 -0.00371
0.03835 0.16677 -0.00247 0.00000 -0.00247 0.07546 0.00000 0.07546
-0.00006 -0.00247 1.00660 0.00000 -0.00002 0.03377 0.00000 0.00002
0.00000 0.00000 0.00000 1.00656 0.00000 0.00000 0.03315 0.00000
-0.00006 -0.00247 -0.00002 0.00000 1.00660 0.00002 0.00000 0.03377
-0.00371 0.07546 0.03377 0.00000 0.00002 0.21212 0.00000 0.01331
0.00000 0.00000 0.00000 0.03315 0.00000 0.00000 0.15410 0.00000
-0.00371 0.07546 0.00002 0.00000 0.03377 0.01331 0.00000 0.21212
Atom # 1 - Spin component 2
1.00917 0.03835 -0.00006 0.00000 -0.00006 -0.00371 0.00000 -0.00371
0.03835 0.16677 -0.00247 0.00000 -0.00247 0.07546 0.00000 0.07546
-0.00006 -0.00247 1.00660 0.00000 -0.00002 0.03377 0.00000 0.00002
0.00000 0.00000 0.00000 1.00656 0.00000 0.00000 0.03315 0.00000
-0.00006 -0.00247 -0.00002 0.00000 1.00660 0.00002 0.00000 0.03377
-0.00371 0.07546 0.03377 0.00000 0.00002 0.21212 0.00000 0.01331
0.00000 0.00000 0.00000 0.03315 0.00000 0.00000 0.15410 0.00000
-0.00371 0.07546 0.00002 0.00000 0.03377 0.01331 0.00000 0.21212
Atom # 8 - Spin component 1
0.97674 0.00385 -0.00361 0.00000 -0.00361 0.00000 0.00000 0.00000
0.00385 0.00007 0.00059 0.00000 0.00059 0.00000 0.00000 0.00000
-0.00361 0.00059 0.89157 0.00000 -0.00009 0.00405 0.00000 -0.00001
0.00000 0.00000 0.00000 0.89286 0.00000 0.00000 0.00400 0.00000
-0.00361 0.00059 -0.00009 0.00000 0.89157 -0.00001 0.00000 0.00405
0.00000 0.00000 0.00405 0.00000 -0.00001 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00400 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00405 -0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97674 0.00385 -0.00361 0.00000 -0.00361 0.00000 0.00000 0.00000
0.00385 0.00007 0.00059 0.00000 0.00059 0.00000 0.00000 0.00000
-0.00361 0.00059 0.89157 0.00000 -0.00009 0.00405 0.00000 -0.00001
0.00000 0.00000 0.00000 0.89286 0.00000 0.00000 0.00400 0.00000
-0.00361 0.00059 -0.00009 0.00000 0.89157 -0.00001 0.00000 0.00405
0.00000 0.00000 0.00405 0.00000 -0.00001 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00400 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00405 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.755E-19; max= 70.541E-18
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.000000000000
0.440000000000 0.060000000000 0.000000000000
0.060000000000 0.440000000000 0.000000000000
0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 7.9989E-02; max dE/dt= 1.9033E-01; dE/dt below (all hartree)
1 0.031662623671 0.031662623671 0.000000000000
2 -0.010467927888 0.010467927888 -0.000000000000
3 0.010467927888 -0.010467927888 0.000000000000
4 -0.031662623671 -0.031662623671 0.000000000000
5 -0.190330260402 0.190330260402 -0.000000000000
6 0.190330260402 -0.190330260402 0.000000000000
7 0.032424928440 0.032424928440 0.000000000000
8 -0.032424928440 -0.032424928440 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 3.43965185583500 3.43965185583500
3 3.43965185583500 0.00000000000000 3.43965185583500
4 3.43965185583500 3.43965185583500 0.00000000000000
5 3.02689363313480 0.41275822270020 0.00000000000000
6 0.41275822270020 3.02689363313480 0.00000000000000
7 0.00000000000000 0.00000000000000 3.43965185583500
8 3.43965185583500 3.43965185583500 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.00243558643626 -0.00243558643626 -0.00000000000000
2 0.00080522522217 -0.00080522522217 0.00000000000000
3 -0.00080522522217 0.00080522522217 -0.00000000000000
4 0.00243558643626 0.00243558643626 -0.00000000000000
5 0.01464078926168 -0.01464078926168 0.00000000000000
6 -0.01464078926168 0.01464078926168 -0.00000000000000
7 -0.00249422526460 -0.00249422526460 -0.00000000000000
8 0.00249422526460 0.00249422526460 -0.00000000000000
frms,max,avg= 1.6866554E-03 2.4942253E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.12524287963526 -0.12524287963526 -0.00000000000000
2 0.04140634225845 -0.04140634225845 0.00000000000000
3 -0.04140634225845 0.04140634225845 -0.00000000000000
4 0.12524287963526 0.12524287963526 -0.00000000000000
5 0.75285959059819 -0.75285959059819 0.00000000000000
6 -0.75285959059819 0.75285959059819 -0.00000000000000
7 -0.12825820917171 -0.12825820917171 -0.00000000000000
8 0.12825820917171 0.12825820917171 -0.00000000000000
frms,max,avg= 8.6731299E-02 1.2825821E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.14965 Average Vxc (hartree)= -0.25439
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03406 -2.03406 -2.03025 -2.03025 -1.00164 -1.00163 -1.00161 -1.00160
-1.00158 -1.00156 -0.99800 -0.99797 -0.99796 -0.99794 -0.99780 -0.99780
-0.55281 -0.54821 -0.54669 -0.54060 -0.21956 -0.21432 -0.21123 -0.20324
-0.19223 -0.18411 -0.18216 -0.18011 -0.17387 -0.17091 -0.16648 -0.14965
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03406 -2.03406 -2.03025 -2.03025 -1.00164 -1.00163 -1.00161 -1.00160
-1.00158 -1.00156 -0.99800 -0.99797 -0.99796 -0.99794 -0.99780 -0.99780
-0.55281 -0.54821 -0.54669 -0.54060 -0.21956 -0.21432 -0.21123 -0.20324
-0.19223 -0.18411 -0.18216 -0.18011 -0.17387 -0.17091 -0.16648 -0.14965
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.99065295331327E+01
hartree : 8.58592708255570E+01
xc : -2.78018047443188E+01
Ewald energy : -1.11633348149924E+02
psp_core : 1.17964436789057E+01
local_psp : -1.84320436968291E+02
spherical_terms : -6.32409063163598E+01
total_energy : -2.39434252141298E+02
total_energy_eV : -6.51533734424889E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91262254332999E+01
Ewald energy : -1.11633348149924E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.45664990456270E+01
spherical_terms : -5.90462263936089E+00
total_energy_dc : -2.39434251589306E+02
total_energy_dc_eV : -6.51533732922842E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.12609860E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.12609860E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.51808545E-05 sigma(2 1)= 9.21002407E-06
-Cartesian components of stress tensor (GPa) [Pressure= -1.5466E+00 GPa]
- sigma(1 1)= 1.21393991E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.21393991E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.21189673E+00 sigma(2 1)= 2.70968218E-01
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 2/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.44870109772 -2.394E+02 7.036E-07 2.497E+00 1.380E-03 1.380E-03
ETOT 2 -239.42940112845 1.930E-02 2.601E-11 4.087E-01 2.884E-03 4.016E-03
ETOT 3 -239.42998919107 -5.881E-04 1.464E-09 6.971E-02 7.675E-04 3.248E-03
ETOT 4 -239.43042408458 -4.349E-04 1.845E-10 2.211E-03 5.089E-04 2.739E-03
ETOT 5 -239.43045211830 -2.803E-05 5.780E-11 1.514E-04 2.307E-04 2.508E-03
ETOT 6 -239.43045740800 -5.290E-06 9.091E-12 2.399E-06 5.348E-05 2.491E-03
ETOT 7 -239.43045753899 -1.310E-07 2.267E-13 3.880E-07 3.339E-06 2.493E-03
ETOT 8 -239.43045757200 -3.301E-08 8.053E-14 2.850E-08 2.146E-06 2.494E-03
ETOT 9 -239.43045757387 -1.872E-09 3.016E-15 1.230E-09 5.949E-07 2.493E-03
ETOT 10 -239.43045757391 -3.467E-11 1.384E-16 5.959E-11 8.395E-08 2.493E-03
At SCF step 10, forces are converged :
for the second time, max diff in force= 8.395E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.19586809E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.19586809E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.54983796E-05 sigma(2 1)= 8.34083892E-06
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -3.467E-11, res2: 5.959E-11, residm: 1.384E-16, diffor: 8.395E-08, }
etotal : -2.39430458E+02
entropy : 0.00000000E+00
fermie : -1.50112620E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.19586809E-05, 8.34083892E-06, 0.00000000E+00, ]
- [ 8.34083892E-06, 4.19586809E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.54983796E-05, ]
pressure_GPa: -1.5634E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Na]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Na]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Na]
- [ 4.4000E-01, 6.0000E-02, 0.0000E+00, I]
- [ 6.0000E-02, 4.4000E-01, 0.0000E+00, I]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, I]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -2.46010180E-03, -2.46010180E-03, -0.00000000E+00, ]
- [ 8.01389097E-04, -8.01389097E-04, 1.55344917E-29, ]
- [ -8.01389097E-04, 8.01389097E-04, -1.55344917E-29, ]
- [ 2.46010180E-03, 2.46010180E-03, -0.00000000E+00, ]
- [ 1.42888428E-02, -1.42888428E-02, 2.48551867E-28, ]
- [ -1.42888428E-02, 1.42888428E-02, -2.48551867E-28, ]
- [ -2.49322066E-03, -2.49322066E-03, -6.21379667E-29, ]
- [ 2.49322066E-03, 2.49322066E-03, 6.21379667E-29, ]
force_length_stats: {min: 1.13333533E-03, max: 2.02074753E-02, mean: 7.08646661E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.805019 3.805026 7.610045 -0.000007
2 1.60199 3.803295 3.803293 7.606588 0.000002
3 1.60199 3.803295 3.803293 7.606588 0.000002
4 1.60199 3.805019 3.805026 7.610045 -0.000007
5 2.30022 2.000921 2.006835 4.007756 -0.005914
6 2.30022 2.000921 2.006835 4.007756 -0.005914
7 2.30022 1.994440 1.995091 3.989531 -0.000651
8 2.30022 1.994440 1.995091 3.989531 -0.000651
---------------------------------------------------------------------
Sum: 23.207350 23.220490 46.427840 -0.013139
Total magnetization (from the atomic spheres): -0.013139
Total magnetization (exact up - dn): -0.025000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.534132328502437
Compensation charge over fine fft grid = 11.533903167727171
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05106 0.22840 0.00135 0.00000 0.00135 -0.00014 0.00000 -0.00014
0.22840 -0.01904 -0.00022 0.00000 -0.00022 0.00002 0.00000 0.00002
0.00135 -0.00022 -1.63419 0.00000 0.00002 0.11252 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63422 0.00000 0.00000 0.11252 0.00000
0.00135 -0.00022 0.00002 0.00000 -1.63419 -0.00000 0.00000 0.11252
-0.00014 0.00002 0.11252 0.00000 -0.00000 -0.00591 0.00000 0.00000
0.00000 0.00000 0.00000 0.11252 0.00000 0.00000 -0.00591 0.00000
-0.00014 0.00002 -0.00000 0.00000 0.11252 0.00000 0.00000 -0.00591
Atom # 1 - Spin component 2
-2.05106 0.22840 0.00135 0.00000 0.00135 -0.00014 0.00000 -0.00014
0.22840 -0.01904 -0.00022 0.00000 -0.00022 0.00002 0.00000 0.00002
0.00135 -0.00022 -1.63420 0.00000 0.00002 0.11252 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63422 0.00000 0.00000 0.11252 0.00000
0.00135 -0.00022 0.00002 0.00000 -1.63420 -0.00000 0.00000 0.11252
-0.00014 0.00002 0.11252 0.00000 -0.00000 -0.00591 0.00000 0.00000
0.00000 0.00000 0.00000 0.11252 0.00000 0.00000 -0.00591 0.00000
-0.00014 0.00002 -0.00000 0.00000 0.11252 0.00000 0.00000 -0.00591
Atom # 8 - Spin component 1
-1.04049 2.45591 0.00001 0.00000 0.00001 -0.00009 0.00000 -0.00009
2.45591 -7.38098 -0.00006 0.00000 -0.00006 0.00034 0.00000 0.00034
0.00001 -0.00006 -0.33060 0.00000 0.00000 1.33654 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33060 0.00000 0.00000 1.33654 0.00000
0.00001 -0.00006 0.00000 0.00000 -0.33060 -0.00000 0.00000 1.33654
-0.00009 0.00034 1.33654 0.00000 -0.00000 -6.50966 0.00000 0.00001
0.00000 0.00000 0.00000 1.33654 0.00000 0.00000 -6.50969 0.00000
-0.00009 0.00034 -0.00000 0.00000 1.33654 0.00001 0.00000 -6.50966
Atom # 8 - Spin component 2
-1.04048 2.45590 0.00001 0.00000 0.00001 -0.00009 0.00000 -0.00009
2.45590 -7.38096 -0.00006 0.00000 -0.00006 0.00034 0.00000 0.00034
0.00001 -0.00006 -0.33060 0.00000 0.00000 1.33653 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33060 0.00000 0.00000 1.33653 0.00000
0.00001 -0.00006 0.00000 0.00000 -0.33060 -0.00000 0.00000 1.33653
-0.00009 0.00034 1.33653 0.00000 -0.00000 -6.50964 0.00000 0.00000
0.00000 0.00000 0.00000 1.33653 0.00000 0.00000 -6.50966 0.00000
-0.00009 0.00034 -0.00000 0.00000 1.33653 0.00000 0.00000 -6.50964
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00917 0.03835 -0.00005 0.00000 -0.00005 -0.00369 0.00000 -0.00369
0.03835 0.16644 -0.00246 0.00000 -0.00246 0.07547 0.00000 0.07547
-0.00005 -0.00246 1.00660 0.00000 -0.00002 0.03383 0.00000 0.00004
0.00000 0.00000 0.00000 1.00656 0.00000 0.00000 0.03306 0.00000
-0.00005 -0.00246 -0.00002 0.00000 1.00660 0.00004 0.00000 0.03383
-0.00369 0.07547 0.03383 0.00000 0.00004 0.21121 0.00000 0.01367
0.00000 0.00000 0.00000 0.03306 0.00000 0.00000 0.15420 0.00000
-0.00369 0.07547 0.00004 0.00000 0.03383 0.01367 0.00000 0.21121
Atom # 1 - Spin component 2
1.00917 0.03835 -0.00005 0.00000 -0.00005 -0.00369 0.00000 -0.00369
0.03835 0.16629 -0.00246 0.00000 -0.00246 0.07531 0.00000 0.07531
-0.00005 -0.00246 1.00660 0.00000 -0.00002 0.03381 0.00000 0.00005
0.00000 0.00000 0.00000 1.00656 0.00000 0.00000 0.03305 0.00000
-0.00005 -0.00246 -0.00002 0.00000 1.00660 0.00005 0.00000 0.03381
-0.00369 0.07531 0.03381 0.00000 0.00005 0.21145 0.00000 0.01335
0.00000 0.00000 0.00000 0.03305 0.00000 0.00000 0.15420 0.00000
-0.00369 0.07531 0.00005 0.00000 0.03381 0.01335 0.00000 0.21145
Atom # 8 - Spin component 1
0.97674 0.00384 -0.00362 0.00000 -0.00362 0.00000 0.00000 0.00000
0.00384 0.00007 0.00058 0.00000 0.00058 0.00000 0.00000 0.00000
-0.00362 0.00058 0.89131 0.00000 -0.00004 0.00404 0.00000 -0.00001
0.00000 0.00000 0.00000 0.89179 0.00000 0.00000 0.00400 0.00000
-0.00362 0.00058 -0.00004 0.00000 0.89131 -0.00001 0.00000 0.00404
0.00000 0.00000 0.00404 0.00000 -0.00001 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00400 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00404 -0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97675 0.00385 -0.00360 0.00000 -0.00360 0.00000 0.00000 0.00000
0.00385 0.00007 0.00058 0.00000 0.00058 0.00000 0.00000 0.00000
-0.00360 0.00058 0.89158 0.00000 -0.00011 0.00404 0.00000 -0.00001
0.00000 0.00000 0.00000 0.89263 0.00000 0.00000 0.00400 0.00000
-0.00360 0.00058 -0.00011 0.00000 0.89158 -0.00001 0.00000 0.00404
0.00000 0.00000 0.00404 0.00000 -0.00001 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00400 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00404 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 41.945E-19; max= 13.841E-17
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.000000000000
0.440000000000 0.060000000000 0.000000000000
0.060000000000 0.440000000000 0.000000000000
0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 7.8195E-02; max dE/dt= 1.8575E-01; dE/dt below (all hartree)
1 0.031981323439 0.031981323439 0.000000000000
2 -0.010418058260 0.010418058260 -0.000000000000
3 0.010418058260 -0.010418058260 0.000000000000
4 -0.031981323439 -0.031981323439 0.000000000000
5 -0.185754956673 0.185754956673 -0.000000000000
6 0.185754956673 -0.185754956673 0.000000000000
7 0.032411868527 0.032411868527 0.000000000000
8 -0.032411868527 -0.032411868527 -0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 3.43965185583500 3.43965185583500
3 3.43965185583500 0.00000000000000 3.43965185583500
4 3.43965185583500 3.43965185583500 0.00000000000000
5 3.02689363313480 0.41275822270020 0.00000000000000
6 0.41275822270020 3.02689363313480 0.00000000000000
7 0.00000000000000 0.00000000000000 3.43965185583500
8 3.43965185583500 3.43965185583500 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.00246010180303 -0.00246010180303 -0.00000000000000
2 0.00080138909694 -0.00080138909694 0.00000000000000
3 -0.00080138909694 0.00080138909694 -0.00000000000000
4 0.00246010180303 0.00246010180303 -0.00000000000000
5 0.01428884282100 -0.01428884282100 0.00000000000000
6 -0.01428884282100 0.01428884282100 -0.00000000000000
7 -0.00249322065592 -0.00249322065592 -0.00000000000000
8 0.00249322065592 0.00249322065592 0.00000000000000
frms,max,avg= 1.6938106E-03 2.4932207E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.12650351037493 -0.12650351037493 -0.00000000000000
2 0.04120908078444 -0.04120908078444 0.00000000000000
3 -0.04120908078444 0.04120908078444 -0.00000000000000
4 0.12650351037493 0.12650351037493 -0.00000000000000
5 0.73476177848521 -0.73476177848521 0.00000000000000
6 -0.73476177848521 0.73476177848521 -0.00000000000000
7 -0.12820655012103 -0.12820655012103 -0.00000000000000
8 0.12820655012103 0.12820655012103 0.00000000000000
frms,max,avg= 8.7099236E-02 1.2820655E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.15011 Average Vxc (hartree)= -0.25428
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03364 -2.03364 -2.03030 -2.03030 -1.00123 -1.00123 -1.00119 -1.00118
-1.00115 -1.00114 -0.99808 -0.99804 -0.99802 -0.99800 -0.99784 -0.99784
-0.55313 -0.54799 -0.54646 -0.54119 -0.21989 -0.21435 -0.21097 -0.20336
-0.19191 -0.18443 -0.18196 -0.17997 -0.17392 -0.17082 -0.16651 -0.15011
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03364 -2.03364 -2.03030 -2.03030 -1.00123 -1.00123 -1.00119 -1.00118
-1.00115 -1.00114 -0.99808 -0.99804 -0.99802 -0.99800 -0.99784 -0.99784
-0.55332 -0.54805 -0.54652 -0.54143 -0.22021 -0.21444 -0.21101 -0.20346
-0.19194 -0.18454 -0.18203 -0.18005 -0.17400 -0.17089 -0.16659 -0.15060
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98994293014780E+01
hartree : 8.58593427045472E+01
xc : -2.77939831205785E+01
Ewald energy : -1.11633348149924E+02
psp_core : 1.17964436789057E+01
local_psp : -1.84319052754131E+02
spherical_terms : -6.32392905203115E+01
total_energy : -2.39430458860014E+02
total_energy_eV : -6.51523412381578E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91203239691758E+01
Ewald energy : -1.11633348149924E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.45688841138594E+01
spherical_terms : -5.90434501985339E+00
total_energy_dc : -2.39430457573907E+02
total_energy_dc_eV : -6.51523408881903E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.19586809E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.19586809E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.54983796E-05 sigma(2 1)= 8.34083892E-06
-Cartesian components of stress tensor (GPa) [Pressure= -1.5634E+00 GPa]
- sigma(1 1)= 1.23446681E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.23446681E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.22123864E+00 sigma(2 1)= 2.45395912E-01
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 3/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.44427805977 -2.394E+02 7.036E-07 2.443E+00 1.387E-03 1.387E-03
ETOT 2 -239.42559363925 1.868E-02 2.443E-11 4.019E-01 2.845E-03 4.036E-03
ETOT 3 -239.42618960282 -5.960E-04 1.317E-09 6.837E-02 7.631E-04 3.273E-03
ETOT 4 -239.42661998173 -4.304E-04 1.822E-10 2.194E-03 5.096E-04 2.763E-03
ETOT 5 -239.42664814549 -2.816E-05 5.820E-11 1.494E-04 2.300E-04 2.533E-03
ETOT 6 -239.42665341232 -5.267E-06 9.153E-12 2.452E-06 5.309E-05 2.489E-03
ETOT 7 -239.42665354614 -1.338E-07 2.633E-13 3.942E-07 3.347E-06 2.491E-03
ETOT 8 -239.42665357963 -3.349E-08 8.520E-14 2.822E-08 2.220E-06 2.492E-03
ETOT 9 -239.42665358141 -1.785E-09 3.183E-15 1.295E-09 6.166E-07 2.492E-03
ETOT 10 -239.42665358145 -4.363E-11 1.279E-16 7.198E-11 9.777E-08 2.492E-03
At SCF step 10, forces are converged :
for the second time, max diff in force= 9.777E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.26562294E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.26562294E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.58286711E-05 sigma(2 1)= 7.47857178E-06
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -4.363E-11, res2: 7.198E-11, residm: 1.279E-16, diffor: 9.777E-08, }
etotal : -2.39426654E+02
entropy : 0.00000000E+00
fermie : -1.50564071E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.26562294E-05, 7.47857178E-06, 0.00000000E+00, ]
- [ 7.47857178E-06, 4.26562294E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.58286711E-05, ]
pressure_GPa: -1.5803E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Na]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Na]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Na]
- [ 4.4000E-01, 6.0000E-02, 0.0000E+00, I]
- [ 6.0000E-02, 4.4000E-01, 0.0000E+00, I]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, I]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -2.48509212E-03, -2.48509212E-03, 5.46134473E-31, ]
- [ 7.97448806E-04, -7.97448806E-04, 1.55951733E-29, ]
- [ -7.97448806E-04, 7.97448806E-04, -1.54738101E-29, ]
- [ 2.48509212E-03, 2.48509212E-03, -9.10224121E-31, ]
- [ 1.39403499E-02, -1.39403499E-02, -2.48491185E-28, ]
- [ -1.39403499E-02, 1.39403499E-02, 2.48612548E-28, ]
- [ -2.49173603E-03, -2.49173603E-03, 6.06816081E-32, ]
- [ 2.49173603E-03, 2.49173603E-03, 6.06816081E-32, ]
force_length_stats: {min: 1.12776292E-03, max: 1.97146319E-02, mean: 6.97017318E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.804987 3.805001 7.609988 -0.000014
2 1.60199 3.803271 3.803267 7.606538 0.000004
3 1.60199 3.803271 3.803267 7.606538 0.000004
4 1.60199 3.804987 3.805001 7.609988 -0.000014
5 2.30022 1.997059 2.008856 4.005914 -0.011797
6 2.30022 1.997059 2.008856 4.005914 -0.011797
7 2.30022 1.993657 1.995009 3.988666 -0.001352
8 2.30022 1.993657 1.995009 3.988666 -0.001352
---------------------------------------------------------------------
Sum: 23.197947 23.224265 46.422212 -0.026319
Total magnetization (from the atomic spheres): -0.026319
Total magnetization (exact up - dn): -0.050000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.533956853954095
Compensation charge over fine fft grid = 11.533728197499038
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05108 0.22840 0.00134 0.00000 0.00134 -0.00014 0.00000 -0.00014
0.22840 -0.01904 -0.00022 0.00000 -0.00022 0.00002 0.00000 0.00002
0.00134 -0.00022 -1.63423 0.00000 0.00002 0.11252 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63424 0.00000 0.00000 0.11252 0.00000
0.00134 -0.00022 0.00002 0.00000 -1.63423 -0.00000 0.00000 0.11252
-0.00014 0.00002 0.11252 0.00000 -0.00000 -0.00591 0.00000 0.00000
0.00000 0.00000 0.00000 0.11252 0.00000 0.00000 -0.00591 0.00000
-0.00014 0.00002 -0.00000 0.00000 0.11252 0.00000 0.00000 -0.00591
Atom # 1 - Spin component 2
-2.05108 0.22840 0.00134 0.00000 0.00134 -0.00014 0.00000 -0.00014
0.22840 -0.01904 -0.00022 0.00000 -0.00022 0.00002 0.00000 0.00002
0.00134 -0.00022 -1.63423 0.00000 0.00002 0.11252 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63425 0.00000 0.00000 0.11252 0.00000
0.00134 -0.00022 0.00002 0.00000 -1.63423 -0.00000 0.00000 0.11252
-0.00014 0.00002 0.11252 0.00000 -0.00000 -0.00591 0.00000 0.00000
0.00000 0.00000 0.00000 0.11252 0.00000 0.00000 -0.00591 0.00000
-0.00014 0.00002 -0.00000 0.00000 0.11252 0.00000 0.00000 -0.00591
Atom # 8 - Spin component 1
-1.04058 2.45615 0.00001 0.00000 0.00001 -0.00009 0.00000 -0.00009
2.45615 -7.38162 -0.00006 0.00000 -0.00006 0.00033 0.00000 0.00033
0.00001 -0.00006 -0.33062 0.00000 0.00000 1.33663 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33062 0.00000 0.00000 1.33664 0.00000
0.00001 -0.00006 0.00000 0.00000 -0.33062 -0.00000 0.00000 1.33663
-0.00009 0.00033 1.33663 0.00000 -0.00000 -6.51010 0.00000 0.00001
0.00000 0.00000 0.00000 1.33664 0.00000 0.00000 -6.51012 0.00000
-0.00009 0.00033 -0.00000 0.00000 1.33663 0.00001 0.00000 -6.51010
Atom # 8 - Spin component 2
-1.04057 2.45613 0.00001 0.00000 0.00001 -0.00009 0.00000 -0.00009
2.45613 -7.38159 -0.00006 0.00000 -0.00006 0.00034 0.00000 0.00034
0.00001 -0.00006 -0.33062 0.00000 0.00000 1.33662 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33061 0.00000 0.00000 1.33661 0.00000
0.00001 -0.00006 0.00000 0.00000 -0.33062 -0.00000 0.00000 1.33662
-0.00009 0.00034 1.33662 0.00000 -0.00000 -6.51006 0.00000 0.00000
0.00000 0.00000 0.00000 1.33661 0.00000 0.00000 -6.51004 0.00000
-0.00009 0.00034 -0.00000 0.00000 1.33662 0.00000 0.00000 -6.51006
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00917 0.03835 -0.00005 0.00000 -0.00005 -0.00367 0.00000 -0.00367
0.03835 0.16612 -0.00245 0.00000 -0.00245 0.07547 0.00000 0.07547
-0.00005 -0.00245 1.00660 0.00000 -0.00001 0.03388 0.00000 0.00007
0.00000 0.00000 0.00000 1.00655 0.00000 0.00000 0.03296 0.00000
-0.00005 -0.00245 -0.00001 0.00000 1.00660 0.00007 0.00000 0.03388
-0.00367 0.07547 0.03388 0.00000 0.00007 0.21031 0.00000 0.01404
0.00000 0.00000 0.00000 0.03296 0.00000 0.00000 0.15429 0.00000
-0.00367 0.07547 0.00007 0.00000 0.03388 0.01404 0.00000 0.21031
Atom # 1 - Spin component 2
1.00917 0.03834 -0.00005 0.00000 -0.00005 -0.00367 0.00000 -0.00367
0.03834 0.16580 -0.00244 0.00000 -0.00244 0.07516 0.00000 0.07516
-0.00005 -0.00244 1.00660 0.00000 -0.00001 0.03385 0.00000 0.00007
0.00000 0.00000 0.00000 1.00655 0.00000 0.00000 0.03294 0.00000
-0.00005 -0.00244 -0.00001 0.00000 1.00660 0.00007 0.00000 0.03385
-0.00367 0.07516 0.03385 0.00000 0.00007 0.21078 0.00000 0.01340
0.00000 0.00000 0.00000 0.03294 0.00000 0.00000 0.15429 0.00000
-0.00367 0.07516 0.00007 0.00000 0.03385 0.01340 0.00000 0.21078
Atom # 8 - Spin component 1
0.97674 0.00384 -0.00362 0.00000 -0.00362 0.00000 0.00000 0.00000
0.00384 0.00007 0.00058 0.00000 0.00058 0.00000 0.00000 0.00000
-0.00362 0.00058 0.89103 0.00000 0.00004 0.00403 0.00000 -0.00001
0.00000 0.00000 0.00000 0.89068 0.00000 0.00000 0.00400 0.00000
-0.00362 0.00058 0.00004 0.00000 0.89103 -0.00001 0.00000 0.00403
0.00000 0.00000 0.00403 0.00000 -0.00001 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00400 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00403 -0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97676 0.00385 -0.00359 0.00000 -0.00359 0.00000 0.00000 0.00000
0.00385 0.00007 0.00058 0.00000 0.00058 0.00000 0.00000 0.00000
-0.00359 0.00058 0.89160 0.00000 -0.00013 0.00404 0.00000 -0.00001
0.00000 0.00000 0.00000 0.89241 0.00000 0.00000 0.00401 0.00000
-0.00359 0.00058 -0.00013 0.00000 0.89160 -0.00001 0.00000 0.00404
0.00000 0.00000 0.00404 0.00000 -0.00001 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00401 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00404 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.912E-19; max= 12.788E-17
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.000000000000
0.440000000000 0.060000000000 0.000000000000
0.060000000000 0.440000000000 0.000000000000
0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 7.6423E-02; max dE/dt= 1.8122E-01; dE/dt below (all hartree)
1 0.032306197545 0.032306197545 -0.000000000000
2 -0.010366834482 0.010366834482 -0.000000000000
3 0.010366834482 -0.010366834482 0.000000000000
4 -0.032306197545 -0.032306197545 0.000000000000
5 -0.181224549074 0.181224549074 0.000000000000
6 0.181224549074 -0.181224549074 -0.000000000000
7 0.032392568345 0.032392568345 0.000000000000
8 -0.032392568345 -0.032392568345 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 3.43965185583500 3.43965185583500
3 3.43965185583500 0.00000000000000 3.43965185583500
4 3.43965185583500 3.43965185583500 0.00000000000000
5 3.02689363313480 0.41275822270020 0.00000000000000
6 0.41275822270020 3.02689363313480 0.00000000000000
7 0.00000000000000 0.00000000000000 3.43965185583500
8 3.43965185583500 3.43965185583500 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.00248509211882 -0.00248509211882 0.00000000000000
2 0.00079744880634 -0.00079744880634 0.00000000000000
3 -0.00079744880634 0.00079744880634 -0.00000000000000
4 0.00248509211882 0.00248509211882 -0.00000000000000
5 0.01394034992875 -0.01394034992875 -0.00000000000000
6 -0.01394034992875 0.01394034992875 0.00000000000000
7 -0.00249173602654 -0.00249173602654 0.00000000000000
8 0.00249173602654 0.00249173602654 0.00000000000000
frms,max,avg= 1.7010034E-03 2.4917360E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.12778856397256 -0.12778856397256 0.00000000000000
2 0.04100646291242 -0.04100646291242 0.00000000000000
3 -0.04100646291242 0.04100646291242 -0.00000000000000
4 0.12778856397256 0.12778856397256 -0.00000000000000
5 0.71684155495792 -0.71684155495792 -0.00000000000000
6 -0.71684155495792 0.71684155495792 0.00000000000000
7 -0.12813020741525 -0.12813020741525 0.00000000000000
8 0.12813020741525 0.12813020741525 0.00000000000000
frms,max,avg= 8.7469102E-02 1.2813021E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.15056 Average Vxc (hartree)= -0.25417
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03322 -2.03322 -2.03035 -2.03035 -1.00084 -1.00083 -1.00077 -1.00076
-1.00073 -1.00072 -0.99814 -0.99811 -0.99807 -0.99806 -0.99787 -0.99787
-0.55350 -0.54777 -0.54621 -0.54177 -0.22023 -0.21439 -0.21072 -0.20350
-0.19160 -0.18476 -0.18177 -0.17984 -0.17400 -0.17070 -0.16654 -0.15056
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03322 -2.03322 -2.03035 -2.03035 -1.00083 -1.00083 -1.00077 -1.00076
-1.00073 -1.00072 -0.99814 -0.99811 -0.99808 -0.99806 -0.99787 -0.99787
-0.55391 -0.54787 -0.54630 -0.54226 -0.22088 -0.21457 -0.21079 -0.20370
-0.19165 -0.18497 -0.18190 -0.17999 -0.17417 -0.17083 -0.16669 -0.15153
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98923106162623E+01
hartree : 8.58594021632918E+01
xc : -2.77861605962724E+01
Ewald energy : -1.11633348149924E+02
psp_core : 1.17964436789057E+01
local_psp : -1.84317633759949E+02
spherical_terms : -6.32376698684151E+01
total_energy : -2.39426655916101E+02
total_energy_eV : -6.51513064044916E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91144253252570E+01
Ewald energy : -1.11633348149924E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.45712563022808E+01
spherical_terms : -5.90406748289878E+00
total_energy_dc : -2.39426653581455E+02
total_energy_dc_eV : -6.51513057692021E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.26562294E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.26562294E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.58286711E-05 sigma(2 1)= 7.47857178E-06
-Cartesian components of stress tensor (GPa) [Pressure= -1.5803E+00 GPa]
- sigma(1 1)= 1.25498939E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.25498939E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.23095615E+00 sigma(2 1)= 2.20027141E-01
------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES:
Moving images of the cell...
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 1, }
comment : Linear combination of ground state results
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -2.39282691E+02
entropy : 0.00000000E+00
fermie : -1.68183731E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.91717135E-05, -2.56957424E-05, 0.00000000E+00, ]
- [ -2.56957424E-05, 6.91717135E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.76265257E-05, ]
pressure_GPa: -2.2161E+00
cartesian_forces: # hartree/bohr
- [ -3.40670213E-03, -3.40670213E-03, -1.09226895E-29, ]
- [ 6.53863520E-04, -6.53863520E-04, 1.43208595E-29, ]
- [ -6.53863520E-04, 6.53863520E-04, -1.67481238E-29, ]
- [ 3.40670213E-03, 3.40670213E-03, 1.82044824E-29, ]
- [ 4.93860666E-04, -4.93860666E-04, 1.01894129E-26, ]
- [ -4.93860666E-04, 4.93860666E-04, -1.01918402E-26, ]
- [ -2.46364133E-03, -2.46364133E-03, -4.97225097E-27, ]
- [ 2.46364133E-03, 2.46364133E-03, 4.96982370E-27, ]
force_length_stats: {min: 6.98424452E-04, max: 4.81780435E-03, mean: 2.48126161E-03, }
...
================================================================================
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - TIME STEP 2
================================================================================
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 1/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 2, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.43425459659 -2.394E+02 1.041E-06 7.454E-05 2.589E-03 2.589E-03
ETOT 2 -239.43431152547 -5.693E-05 1.482E-12 3.628E-05 1.132E-04 2.476E-03
ETOT 3 -239.43431152858 -3.112E-09 1.436E-13 5.864E-06 1.532E-05 2.478E-03
ETOT 4 -239.43431153439 -5.809E-09 2.660E-14 2.238E-07 1.596E-05 2.479E-03
ETOT 5 -239.43431153622 -1.828E-09 1.538E-15 7.425E-09 4.092E-06 2.483E-03
ETOT 6 -239.43431153645 -2.273E-10 1.227E-16 1.035E-09 2.378E-07 2.483E-03
ETOT 7 -239.43431153649 -4.431E-11 7.284E-17 5.439E-11 8.325E-08 2.483E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 8.325E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.15450843E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.15450843E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.52523283E-05 sigma(2 1)= 9.21895373E-06
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 2, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -4.431E-11, res2: 5.439E-11, residm: 7.284E-17, diffor: 8.325E-08, }
etotal : -2.39434312E+02
entropy : 0.00000000E+00
fermie : -1.49637015E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.15450843E-05, 9.21895373E-06, 0.00000000E+00, ]
- [ 9.21895373E-06, 4.15450843E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.52523283E-05, ]
pressure_GPa: -1.5529E+00
xred :
- [ -2.6205E-04, -2.6205E-04, -8.4021E-31, Na]
- [ 5.0297E-05, 4.9995E-01, 5.0000E-01, Na]
- [ 4.9995E-01, 5.0297E-05, 5.0000E-01, Na]
- [ 5.0026E-01, 5.0026E-01, 1.4003E-30, Na]
- [ 4.4000E-01, 6.0000E-02, 0.0000E+00, I]
- [ 6.0000E-02, 4.4000E-01, 0.0000E+00, I]
- [ -1.8951E-04, -1.8951E-04, 5.0000E-01, I]
- [ 5.0019E-01, 5.0019E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -2.48255432E-03, -2.48255432E-03, -3.10689833E-29, ]
- [ 8.13074814E-04, -8.13074814E-04, -1.55344917E-29, ]
- [ -8.13074814E-04, 8.13074814E-04, 1.55344917E-29, ]
- [ 2.48255432E-03, 2.48255432E-03, 3.10689833E-29, ]
- [ 1.45991016E-02, -1.45991016E-02, -0.00000000E+00, ]
- [ -1.45991016E-02, 1.45991016E-02, -0.00000000E+00, ]
- [ -2.47606787E-03, -2.47606787E-03, 9.94207467E-28, ]
- [ 2.47606787E-03, 2.47606787E-03, -9.94207467E-28, ]
force_length_stats: {min: 1.14986143E-03, max: 2.06462475E-02, mean: 7.20216492E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.803959 3.803959 7.607919 0.000000
2 1.60199 3.803320 3.803320 7.606639 0.000000
3 1.60199 3.803320 3.803320 7.606639 0.000000
4 1.60199 3.803959 3.803959 7.607919 0.000000
5 2.30022 2.004721 2.004721 4.009443 -0.000000
6 2.30022 2.004721 2.004721 4.009443 -0.000000
7 2.30022 1.993018 1.993018 3.986036 -0.000000
8 2.30022 1.993018 1.993018 3.986036 -0.000000
---------------------------------------------------------------------
Sum: 23.210037 23.210037 46.420074 -0.000000
Total magnetization (from the atomic spheres): -0.000000
Total magnetization (exact up - dn): -0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.534282837441546
Compensation charge over fine fft grid = 11.534055127912671
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05106 0.22840 0.00135 0.00000 0.00135 -0.00014 0.00000 -0.00014
0.22840 -0.01904 -0.00022 0.00000 -0.00022 0.00002 0.00000 0.00002
0.00135 -0.00022 -1.63419 0.00000 0.00002 0.11252 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63422 0.00000 0.00000 0.11252 0.00000
0.00135 -0.00022 0.00002 0.00000 -1.63419 -0.00000 0.00000 0.11252
-0.00014 0.00002 0.11252 0.00000 -0.00000 -0.00591 0.00000 0.00000
0.00000 0.00000 0.00000 0.11252 0.00000 0.00000 -0.00591 0.00000
-0.00014 0.00002 -0.00000 0.00000 0.11252 0.00000 0.00000 -0.00591
Atom # 1 - Spin component 2
-2.05106 0.22840 0.00135 0.00000 0.00135 -0.00014 0.00000 -0.00014
0.22840 -0.01904 -0.00022 0.00000 -0.00022 0.00002 0.00000 0.00002
0.00135 -0.00022 -1.63419 0.00000 0.00002 0.11252 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63422 0.00000 0.00000 0.11252 0.00000
0.00135 -0.00022 0.00002 0.00000 -1.63419 -0.00000 0.00000 0.11252
-0.00014 0.00002 0.11252 0.00000 -0.00000 -0.00591 0.00000 0.00000
0.00000 0.00000 0.00000 0.11252 0.00000 0.00000 -0.00591 0.00000
-0.00014 0.00002 -0.00000 0.00000 0.11252 0.00000 0.00000 -0.00591
Atom # 8 - Spin component 1
-1.04039 2.45565 0.00001 0.00000 0.00001 -0.00009 0.00000 -0.00009
2.45565 -7.38031 -0.00006 0.00000 -0.00006 0.00034 0.00000 0.00034
0.00001 -0.00006 -0.33058 0.00000 0.00000 1.33644 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33645 0.00000
0.00001 -0.00006 0.00000 0.00000 -0.33058 -0.00000 0.00000 1.33644
-0.00009 0.00034 1.33644 0.00000 -0.00000 -6.50920 0.00000 0.00001
0.00000 0.00000 0.00000 1.33645 0.00000 0.00000 -6.50925 0.00000
-0.00009 0.00034 -0.00000 0.00000 1.33644 0.00001 0.00000 -6.50920
Atom # 8 - Spin component 2
-1.04039 2.45565 0.00001 0.00000 0.00001 -0.00009 0.00000 -0.00009
2.45565 -7.38031 -0.00006 0.00000 -0.00006 0.00034 0.00000 0.00034
0.00001 -0.00006 -0.33058 0.00000 0.00000 1.33644 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33645 0.00000
0.00001 -0.00006 0.00000 0.00000 -0.33058 -0.00000 0.00000 1.33644
-0.00009 0.00034 1.33644 0.00000 -0.00000 -6.50920 0.00000 0.00001
0.00000 0.00000 0.00000 1.33645 0.00000 0.00000 -6.50925 0.00000
-0.00009 0.00034 -0.00000 0.00000 1.33644 0.00001 0.00000 -6.50920
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00917 0.03835 -0.00006 0.00000 -0.00006 -0.00371 0.00000 -0.00371
0.03835 0.16642 -0.00247 0.00000 -0.00247 0.07500 0.00000 0.07500
-0.00006 -0.00247 1.00659 0.00000 -0.00002 0.03373 0.00000 0.00001
0.00000 0.00000 0.00000 1.00656 0.00000 0.00000 0.03312 0.00000
-0.00006 -0.00247 -0.00002 0.00000 1.00659 0.00001 0.00000 0.03373
-0.00371 0.07500 0.03373 0.00000 0.00001 0.21133 0.00000 0.01339
0.00000 0.00000 0.00000 0.03312 0.00000 0.00000 0.15402 0.00000
-0.00371 0.07500 0.00001 0.00000 0.03373 0.01339 0.00000 0.21133
Atom # 1 - Spin component 2
1.00917 0.03835 -0.00006 0.00000 -0.00006 -0.00371 0.00000 -0.00371
0.03835 0.16642 -0.00247 0.00000 -0.00247 0.07500 0.00000 0.07500
-0.00006 -0.00247 1.00659 0.00000 -0.00002 0.03373 0.00000 0.00001
0.00000 0.00000 0.00000 1.00656 0.00000 0.00000 0.03312 0.00000
-0.00006 -0.00247 -0.00002 0.00000 1.00659 0.00001 0.00000 0.03373
-0.00371 0.07500 0.03373 0.00000 0.00001 0.21133 0.00000 0.01339
0.00000 0.00000 0.00000 0.03312 0.00000 0.00000 0.15402 0.00000
-0.00371 0.07500 0.00001 0.00000 0.03373 0.01339 0.00000 0.21133
Atom # 8 - Spin component 1
0.97673 0.00385 -0.00360 0.00000 -0.00360 0.00000 0.00000 0.00000
0.00385 0.00007 0.00058 0.00000 0.00058 0.00000 0.00000 0.00000
-0.00360 0.00058 0.89159 0.00000 -0.00009 0.00405 0.00000 -0.00001
0.00000 0.00000 0.00000 0.89284 0.00000 0.00000 0.00400 0.00000
-0.00360 0.00058 -0.00009 0.00000 0.89159 -0.00001 0.00000 0.00405
0.00000 0.00000 0.00405 0.00000 -0.00001 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00400 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00405 -0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97673 0.00385 -0.00360 0.00000 -0.00360 0.00000 0.00000 0.00000
0.00385 0.00007 0.00058 0.00000 0.00058 0.00000 0.00000 0.00000
-0.00360 0.00058 0.89159 0.00000 -0.00009 0.00405 0.00000 -0.00001
0.00000 0.00000 0.00000 0.89284 0.00000 0.00000 0.00400 0.00000
-0.00360 0.00058 -0.00009 0.00000 0.89159 -0.00001 0.00000 0.00405
0.00000 0.00000 0.00405 0.00000 -0.00001 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00400 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00405 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.428E-19; max= 72.839E-18
reduced coordinates (array xred) for 8 atoms
-0.000262054010 -0.000262054010 -0.000000000000
0.000050297194 0.499949702806 0.500000000000
0.499949702806 0.000050297194 0.500000000000
0.500262054010 0.500262054010 0.000000000000
0.440000000000 0.060000000000 0.000000000000
0.060000000000 0.440000000000 0.000000000000
-0.000189510872 -0.000189510872 0.500000000000
0.500189510872 0.500189510872 0.500000000000
rms dE/dt= 7.9801E-02; max dE/dt= 1.8979E-01; dE/dt below (all hartree)
1 0.032273206197 0.032273206197 0.000000000000
2 -0.010569972583 0.010569972583 0.000000000000
3 0.010569972583 -0.010569972583 -0.000000000000
4 -0.032273206197 -0.032273206197 -0.000000000000
5 -0.189788320859 0.189788320859 0.000000000000
6 0.189788320859 -0.189788320859 0.000000000000
7 0.032188882355 0.032188882355 -0.000000000000
8 -0.032188882355 -0.032188882355 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.00180274912218 -0.00180274912218 -0.00000000000000
2 0.00034600967246 3.43930584616254 3.43965185583500
3 3.43930584616254 0.00034600967246 3.43965185583500
4 3.44145460495718 3.44145460495718 0.00000000000000
5 3.02689363313480 0.41275822270020 0.00000000000000
6 0.41275822270020 3.02689363313480 0.00000000000000
7 -0.00130370284292 -0.00130370284292 3.43965185583500
8 3.44095555867792 3.44095555867792 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.00248255432287 -0.00248255432287 -0.00000000000000
2 0.00081307481405 -0.00081307481405 -0.00000000000000
3 -0.00081307481405 0.00081307481405 0.00000000000000
4 0.00248255432287 0.00248255432287 0.00000000000000
5 0.01459910160458 -0.01459910160458 -0.00000000000000
6 -0.01459910160458 0.01459910160458 -0.00000000000000
7 -0.00247606787344 -0.00247606787344 0.00000000000000
8 0.00247606787344 0.00247606787344 -0.00000000000000
frms,max,avg= 1.6967340E-03 2.4825543E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.12765806526852 -0.12765806526852 -0.00000000000000
2 0.04180998446832 -0.04180998446832 -0.00000000000000
3 -0.04180998446832 0.04180998446832 0.00000000000000
4 0.12765806526852 0.12765806526852 0.00000000000000
5 0.75071592526020 -0.75071592526020 -0.00000000000000
6 -0.75071592526020 0.75071592526020 -0.00000000000000
7 -0.12732451865632 -0.12732451865632 0.00000000000000
8 0.12732451865632 0.12732451865632 -0.00000000000000
frms,max,avg= 8.7249565E-02 1.2765807E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.14964 Average Vxc (hartree)= -0.25441
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03405 -2.03405 -2.03030 -2.03030 -1.00163 -1.00162 -1.00160 -1.00159
-1.00157 -1.00155 -0.99805 -0.99802 -0.99801 -0.99799 -0.99785 -0.99785
-0.55279 -0.54821 -0.54668 -0.54058 -0.21954 -0.21430 -0.21123 -0.20320
-0.19226 -0.18408 -0.18214 -0.18013 -0.17386 -0.17093 -0.16649 -0.14964
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03405 -2.03405 -2.03030 -2.03030 -1.00163 -1.00162 -1.00160 -1.00159
-1.00157 -1.00155 -0.99805 -0.99802 -0.99801 -0.99799 -0.99785 -0.99785
-0.55279 -0.54821 -0.54668 -0.54058 -0.21954 -0.21430 -0.21123 -0.20320
-0.19226 -0.18408 -0.18214 -0.18013 -0.17386 -0.17093 -0.16649 -0.14964
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 2, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.99059688193919E+01
hartree : 8.58437058505689E+01
xc : -2.78015659347862E+01
Ewald energy : -1.11648541928731E+02
psp_core : 1.17964436789057E+01
local_psp : -1.84289510082349E+02
spherical_terms : -6.32408136202909E+01
total_energy : -2.39434313217291E+02
total_energy_eV : -6.51533900621117E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 2, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91266197935255E+01
Ewald energy : -1.11648541928731E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.45510074817912E+01
spherical_terms : -5.90458601134952E+00
total_energy_dc : -2.39434311536492E+02
total_energy_dc_eV : -6.51533896047431E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.15450843E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.15450843E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.52523283E-05 sigma(2 1)= 9.21895373E-06
-Cartesian components of stress tensor (GPa) [Pressure= -1.5529E+00 GPa]
- sigma(1 1)= 1.22229837E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.22229837E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.21399956E+00 sigma(2 1)= 2.71230937E-01
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 2/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 2, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.43046111820 -2.394E+02 1.039E-06 7.444E-05 2.589E-03 2.589E-03
ETOT 2 -239.43051782109 -5.670E-05 1.444E-12 3.621E-05 1.140E-04 2.475E-03
ETOT 3 -239.43051782536 -4.274E-09 1.384E-13 5.854E-06 1.529E-05 2.487E-03
ETOT 4 -239.43051783128 -5.922E-09 2.562E-14 2.221E-07 1.599E-05 2.503E-03
ETOT 5 -239.43051783312 -1.841E-09 1.496E-15 7.393E-09 4.080E-06 2.507E-03
ETOT 6 -239.43051783334 -2.223E-10 1.240E-16 1.035E-09 2.360E-07 2.507E-03
ETOT 7 -239.43051783339 -4.999E-11 7.357E-17 5.397E-11 8.251E-08 2.507E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 8.251E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.22426229E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.22426229E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.55703263E-05 sigma(2 1)= 8.35031500E-06
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 2, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -4.999E-11, res2: 5.397E-11, residm: 7.357E-17, diffor: 8.251E-08, }
etotal : -2.39430518E+02
entropy : 0.00000000E+00
fermie : -1.50096236E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.22426229E-05, 8.35031500E-06, 0.00000000E+00, ]
- [ 8.35031500E-06, 4.22426229E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.55703263E-05, ]
pressure_GPa: -1.5697E+00
xred :
- [ -2.6205E-04, -2.6205E-04, -8.4021E-31, Na]
- [ 5.0297E-05, 4.9995E-01, 5.0000E-01, Na]
- [ 4.9995E-01, 5.0297E-05, 5.0000E-01, Na]
- [ 5.0026E-01, 5.0026E-01, 1.4003E-30, Na]
- [ 4.4000E-01, 6.0000E-02, 0.0000E+00, I]
- [ 6.0000E-02, 4.4000E-01, 0.0000E+00, I]
- [ -1.8951E-04, -1.8951E-04, 5.0000E-01, I]
- [ 5.0019E-01, 5.0019E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -2.50675874E-03, -2.50675874E-03, -3.10689833E-29, ]
- [ 8.09255789E-04, -8.09255789E-04, -0.00000000E+00, ]
- [ -8.09255789E-04, 8.09255789E-04, -0.00000000E+00, ]
- [ 2.50675874E-03, 2.50675874E-03, 3.10689833E-29, ]
- [ 1.42470491E-02, -1.42470491E-02, -0.00000000E+00, ]
- [ -1.42470491E-02, 1.42470491E-02, -0.00000000E+00, ]
- [ -2.47511239E-03, -2.47511239E-03, -0.00000000E+00, ]
- [ 2.47511239E-03, 2.47511239E-03, -0.00000000E+00, ]
force_length_stats: {min: 1.14446051E-03, max: 2.01483700E-02, mean: 7.08456506E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.803927 3.803934 7.607861 -0.000007
2 1.60199 3.803295 3.803293 7.606589 0.000002
3 1.60199 3.803295 3.803293 7.606589 0.000002
4 1.60199 3.803927 3.803934 7.607861 -0.000007
5 2.30022 2.000845 2.006758 4.007603 -0.005913
6 2.30022 2.000845 2.006758 4.007603 -0.005913
7 2.30022 1.992266 1.992917 3.985183 -0.000650
8 2.30022 1.992266 1.992917 3.985183 -0.000650
---------------------------------------------------------------------
Sum: 23.200668 23.213805 46.414473 -0.013137
Total magnetization (from the atomic spheres): -0.013137
Total magnetization (exact up - dn): -0.025000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.534111613862413
Compensation charge over fine fft grid = 11.533883899389298
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05108 0.22840 0.00134 0.00000 0.00134 -0.00014 0.00000 -0.00014
0.22840 -0.01904 -0.00022 0.00000 -0.00022 0.00002 0.00000 0.00002
0.00134 -0.00022 -1.63422 0.00000 0.00002 0.11252 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63425 0.00000 0.00000 0.11252 0.00000
0.00134 -0.00022 0.00002 0.00000 -1.63422 -0.00000 0.00000 0.11252
-0.00014 0.00002 0.11252 0.00000 -0.00000 -0.00591 0.00000 0.00000
0.00000 0.00000 0.00000 0.11252 0.00000 0.00000 -0.00591 0.00000
-0.00014 0.00002 -0.00000 0.00000 0.11252 0.00000 0.00000 -0.00591
Atom # 1 - Spin component 2
-2.05108 0.22840 0.00134 0.00000 0.00134 -0.00014 0.00000 -0.00014
0.22840 -0.01904 -0.00022 0.00000 -0.00022 0.00002 0.00000 0.00002
0.00134 -0.00022 -1.63422 0.00000 0.00002 0.11252 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63425 0.00000 0.00000 0.11252 0.00000
0.00134 -0.00022 0.00002 0.00000 -1.63422 -0.00000 0.00000 0.11252
-0.00014 0.00002 0.11252 0.00000 -0.00000 -0.00591 0.00000 0.00000
0.00000 0.00000 0.00000 0.11252 0.00000 0.00000 -0.00591 0.00000
-0.00014 0.00002 -0.00000 0.00000 0.11252 0.00000 0.00000 -0.00591
Atom # 8 - Spin component 1
-1.04049 2.45591 0.00001 0.00000 0.00001 -0.00009 0.00000 -0.00009
2.45591 -7.38097 -0.00006 0.00000 -0.00006 0.00033 0.00000 0.00033
0.00001 -0.00006 -0.33060 0.00000 0.00000 1.33654 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33060 0.00000 0.00000 1.33654 0.00000
0.00001 -0.00006 0.00000 0.00000 -0.33060 -0.00000 0.00000 1.33654
-0.00009 0.00033 1.33654 0.00000 -0.00000 -6.50966 0.00000 0.00001
0.00000 0.00000 0.00000 1.33654 0.00000 0.00000 -6.50969 0.00000
-0.00009 0.00033 -0.00000 0.00000 1.33654 0.00001 0.00000 -6.50966
Atom # 8 - Spin component 2
-1.04048 2.45590 0.00001 0.00000 0.00001 -0.00009 0.00000 -0.00009
2.45590 -7.38095 -0.00006 0.00000 -0.00006 0.00034 0.00000 0.00034
0.00001 -0.00006 -0.33060 0.00000 0.00000 1.33653 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33060 0.00000 0.00000 1.33653 0.00000
0.00001 -0.00006 0.00000 0.00000 -0.33060 -0.00000 0.00000 1.33653
-0.00009 0.00034 1.33653 0.00000 -0.00000 -6.50963 0.00000 0.00000
0.00000 0.00000 0.00000 1.33653 0.00000 0.00000 -6.50965 0.00000
-0.00009 0.00034 -0.00000 0.00000 1.33653 0.00000 0.00000 -6.50963
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00917 0.03835 -0.00005 0.00000 -0.00005 -0.00369 0.00000 -0.00369
0.03835 0.16609 -0.00246 0.00000 -0.00246 0.07501 0.00000 0.07501
-0.00005 -0.00246 1.00659 0.00000 -0.00002 0.03379 0.00000 0.00004
0.00000 0.00000 0.00000 1.00655 0.00000 0.00000 0.03302 0.00000
-0.00005 -0.00246 -0.00002 0.00000 1.00659 0.00004 0.00000 0.03379
-0.00369 0.07501 0.03379 0.00000 0.00004 0.21041 0.00000 0.01375
0.00000 0.00000 0.00000 0.03302 0.00000 0.00000 0.15412 0.00000
-0.00369 0.07501 0.00004 0.00000 0.03379 0.01375 0.00000 0.21041
Atom # 1 - Spin component 2
1.00917 0.03834 -0.00005 0.00000 -0.00005 -0.00369 0.00000 -0.00369
0.03834 0.16594 -0.00245 0.00000 -0.00245 0.07485 0.00000 0.07485
-0.00005 -0.00245 1.00659 0.00000 -0.00002 0.03377 0.00000 0.00004
0.00000 0.00000 0.00000 1.00655 0.00000 0.00000 0.03301 0.00000
-0.00005 -0.00245 -0.00002 0.00000 1.00659 0.00004 0.00000 0.03377
-0.00369 0.07485 0.03377 0.00000 0.00004 0.21066 0.00000 0.01343
0.00000 0.00000 0.00000 0.03301 0.00000 0.00000 0.15412 0.00000
-0.00369 0.07485 0.00004 0.00000 0.03377 0.01343 0.00000 0.21066
Atom # 8 - Spin component 1
0.97674 0.00384 -0.00360 0.00000 -0.00360 0.00000 0.00000 0.00000
0.00384 0.00007 0.00058 0.00000 0.00058 0.00000 0.00000 0.00000
-0.00360 0.00058 0.89132 0.00000 -0.00003 0.00404 0.00000 -0.00001
0.00000 0.00000 0.00000 0.89177 0.00000 0.00000 0.00400 0.00000
-0.00360 0.00058 -0.00003 0.00000 0.89132 -0.00001 0.00000 0.00404
0.00000 0.00000 0.00404 0.00000 -0.00001 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00400 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00404 -0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97675 0.00385 -0.00359 0.00000 -0.00359 0.00000 0.00000 0.00000
0.00385 0.00007 0.00058 0.00000 0.00058 0.00000 0.00000 0.00000
-0.00359 0.00058 0.89160 0.00000 -0.00010 0.00404 0.00000 -0.00001
0.00000 0.00000 0.00000 0.89260 0.00000 0.00000 0.00401 0.00000
-0.00359 0.00058 -0.00010 0.00000 0.89160 -0.00001 0.00000 0.00404
0.00000 0.00000 0.00404 0.00000 -0.00001 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00401 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00404 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.631E-19; max= 73.566E-18
reduced coordinates (array xred) for 8 atoms
-0.000262054010 -0.000262054010 -0.000000000000
0.000050297194 0.499949702806 0.500000000000
0.499949702806 0.000050297194 0.500000000000
0.500262054010 0.500262054010 0.000000000000
0.440000000000 0.060000000000 0.000000000000
0.060000000000 0.440000000000 0.000000000000
-0.000189510872 -0.000189510872 0.500000000000
0.500189510872 0.500189510872 0.500000000000
rms dE/dt= 7.8008E-02; max dE/dt= 1.8521E-01; dE/dt below (all hartree)
1 0.032587863653 0.032587863653 0.000000000000
2 -0.010520325258 0.010520325258 0.000000000000
3 0.010520325258 -0.010520325258 0.000000000000
4 -0.032587863653 -0.032587863653 -0.000000000000
5 -0.185211637793 0.185211637793 0.000000000000
6 0.185211637793 -0.185211637793 0.000000000000
7 0.032176461114 0.032176461114 0.000000000000
8 -0.032176461114 -0.032176461114 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.00180274912218 -0.00180274912218 -0.00000000000000
2 0.00034600967246 3.43930584616254 3.43965185583500
3 3.43930584616254 0.00034600967246 3.43965185583500
4 3.44145460495718 3.44145460495718 0.00000000000000
5 3.02689363313480 0.41275822270020 0.00000000000000
6 0.41275822270020 3.02689363313480 0.00000000000000
7 -0.00130370284292 -0.00130370284292 3.43965185583500
8 3.44095555867792 3.44095555867792 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.00250675874254 -0.00250675874254 -0.00000000000000
2 0.00080925578907 -0.00080925578907 -0.00000000000000
3 -0.00080925578907 0.00080925578907 -0.00000000000000
4 0.00250675874254 0.00250675874254 0.00000000000000
5 0.01424704906097 -0.01424704906097 -0.00000000000000
6 -0.01424704906097 0.01424704906097 -0.00000000000000
7 -0.00247511239335 -0.00247511239335 -0.00000000000000
8 0.00247511239335 0.00247511239335 -0.00000000000000
frms,max,avg= 1.7039116E-03 2.5067587E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.12890270646649 -0.12890270646649 -0.00000000000000
2 0.04161360232440 -0.04161360232440 -0.00000000000000
3 -0.04161360232440 0.04161360232440 -0.00000000000000
4 0.12890270646649 0.12890270646649 0.00000000000000
5 0.73261265711583 -0.73261265711583 -0.00000000000000
6 -0.73261265711583 0.73261265711583 -0.00000000000000
7 -0.12727538589865 -0.12727538589865 -0.00000000000000
8 0.12727538589865 0.12727538589865 -0.00000000000000
frms,max,avg= 8.7618648E-02 1.2890271E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.15010 Average Vxc (hartree)= -0.25429
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03363 -2.03363 -2.03036 -2.03035 -1.00122 -1.00122 -1.00118 -1.00117
-1.00114 -1.00113 -0.99812 -0.99809 -0.99807 -0.99805 -0.99789 -0.99789
-0.55310 -0.54800 -0.54646 -0.54117 -0.21987 -0.21433 -0.21097 -0.20332
-0.19194 -0.18440 -0.18194 -0.17999 -0.17391 -0.17084 -0.16651 -0.15010
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03363 -2.03363 -2.03036 -2.03035 -1.00122 -1.00122 -1.00118 -1.00117
-1.00114 -1.00113 -0.99812 -0.99809 -0.99807 -0.99805 -0.99789 -0.99789
-0.55330 -0.54806 -0.54652 -0.54141 -0.22019 -0.21442 -0.21100 -0.20342
-0.19197 -0.18450 -0.18201 -0.18007 -0.17399 -0.17091 -0.16659 -0.15058
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 2, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98988692661186E+01
hartree : 8.58437828257464E+01
xc : -2.77937442604037E+01
Ewald energy : -1.11648541928731E+02
psp_core : 1.17964436789057E+01
local_psp : -1.84288131601454E+02
spherical_terms : -6.32391974899105E+01
total_energy : -2.39430519509729E+02
total_energy_eV : -6.51523577417845E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 2, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91207135693824E+01
Ewald energy : -1.11648541928731E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.45533976075100E+01
spherical_terms : -5.90430840667681E+00
total_energy_dc : -2.39430517833395E+02
total_energy_dc_eV : -6.51523572856308E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.22426229E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.22426229E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.55703263E-05 sigma(2 1)= 8.35031500E-06
-Cartesian components of stress tensor (GPa) [Pressure= -1.5697E+00 GPa]
- sigma(1 1)= 1.24282066E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.24282066E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.22335539E+00 sigma(2 1)= 2.45674708E-01
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 3/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 2, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.42665765295 -2.394E+02 1.037E-06 7.433E-05 2.589E-03 2.589E-03
ETOT 2 -239.42671414119 -5.649E-05 1.406E-12 3.614E-05 1.147E-04 2.496E-03
ETOT 3 -239.42671414660 -5.406E-09 1.335E-13 5.844E-06 1.526E-05 2.511E-03
ETOT 4 -239.42671415263 -6.037E-09 2.464E-14 2.206E-07 1.601E-05 2.527E-03
ETOT 5 -239.42671415448 -1.849E-09 1.448E-15 7.369E-09 4.069E-06 2.532E-03
ETOT 6 -239.42671415472 -2.341E-10 1.270E-16 1.035E-09 2.343E-07 2.532E-03
ETOT 7 -239.42671415476 -4.289E-11 7.428E-17 5.361E-11 8.178E-08 2.531E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 8.178E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.29402611E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.29402611E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.59013180E-05 sigma(2 1)= 7.48856657E-06
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 2, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -4.289E-11, res2: 5.361E-11, residm: 7.428E-17, diffor: 8.178E-08, }
etotal : -2.39426714E+02
entropy : 0.00000000E+00
fermie : -1.50547608E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.29402611E-05, 7.48856657E-06, 0.00000000E+00, ]
- [ 7.48856657E-06, 4.29402611E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.59013180E-05, ]
pressure_GPa: -1.5866E+00
xred :
- [ -2.6205E-04, -2.6205E-04, -8.4021E-31, Na]
- [ 5.0297E-05, 4.9995E-01, 5.0000E-01, Na]
- [ 4.9995E-01, 5.0297E-05, 5.0000E-01, Na]
- [ 5.0026E-01, 5.0026E-01, 1.4003E-30, Na]
- [ 4.4000E-01, 6.0000E-02, 0.0000E+00, I]
- [ 6.0000E-02, 4.4000E-01, 0.0000E+00, I]
- [ -1.8951E-04, -1.8951E-04, 5.0000E-01, I]
- [ 5.0019E-01, 5.0019E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -2.53143923E-03, -2.53143923E-03, -3.10689833E-29, ]
- [ 8.05334854E-04, -8.05334854E-04, -1.55344917E-29, ]
- [ -8.05334854E-04, 8.05334854E-04, 1.55344917E-29, ]
- [ 2.53143923E-03, 2.53143923E-03, 3.10689833E-29, ]
- [ 1.38984447E-02, -1.38984447E-02, -0.00000000E+00, ]
- [ -1.38984447E-02, 1.38984447E-02, -0.00000000E+00, ]
- [ -2.47368117E-03, -2.47368117E-03, 9.94207467E-28, ]
- [ 2.47368117E-03, 2.47368117E-03, -9.94207467E-28, ]
force_length_stats: {min: 1.13891547E-03, max: 1.96553690E-02, mean: 6.96814840E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.803895 3.803909 7.607804 -0.000014
2 1.60199 3.803271 3.803267 7.606539 0.000004
3 1.60199 3.803271 3.803267 7.606539 0.000004
4 1.60199 3.803895 3.803909 7.607804 -0.000014
5 2.30022 1.996983 2.008779 4.005762 -0.011796
6 2.30022 1.996983 2.008779 4.005762 -0.011796
7 2.30022 1.991484 1.992835 3.984319 -0.001351
8 2.30022 1.991484 1.992835 3.984319 -0.001351
---------------------------------------------------------------------
Sum: 23.191267 23.217581 46.408848 -0.026314
Total magnetization (from the atomic spheres): -0.026314
Total magnetization (exact up - dn): -0.050000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.533936869723949
Compensation charge over fine fft grid = 11.533709151264176
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05110 0.22840 0.00134 0.00000 0.00134 -0.00014 0.00000 -0.00014
0.22840 -0.01904 -0.00022 0.00000 -0.00022 0.00002 0.00000 0.00002
0.00134 -0.00022 -1.63425 0.00000 0.00002 0.11252 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63427 0.00000 0.00000 0.11252 0.00000
0.00134 -0.00022 0.00002 0.00000 -1.63425 -0.00000 0.00000 0.11252
-0.00014 0.00002 0.11252 0.00000 -0.00000 -0.00591 0.00000 0.00000
0.00000 0.00000 0.00000 0.11252 0.00000 0.00000 -0.00591 0.00000
-0.00014 0.00002 -0.00000 0.00000 0.11252 0.00000 0.00000 -0.00591
Atom # 1 - Spin component 2
-2.05110 0.22840 0.00134 0.00000 0.00134 -0.00014 0.00000 -0.00014
0.22840 -0.01904 -0.00022 0.00000 -0.00022 0.00002 0.00000 0.00002
0.00134 -0.00022 -1.63426 0.00000 0.00002 0.11252 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63427 0.00000 0.00000 0.11253 0.00000
0.00134 -0.00022 0.00002 0.00000 -1.63426 -0.00000 0.00000 0.11252
-0.00014 0.00002 0.11252 0.00000 -0.00000 -0.00591 0.00000 0.00000
0.00000 0.00000 0.00000 0.11253 0.00000 0.00000 -0.00591 0.00000
-0.00014 0.00002 -0.00000 0.00000 0.11252 0.00000 0.00000 -0.00591
Atom # 8 - Spin component 1
-1.04058 2.45615 0.00001 0.00000 0.00001 -0.00009 0.00000 -0.00009
2.45615 -7.38161 -0.00006 0.00000 -0.00006 0.00033 0.00000 0.00033
0.00001 -0.00006 -0.33062 0.00000 0.00000 1.33663 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33062 0.00000 0.00000 1.33663 0.00000
0.00001 -0.00006 0.00000 0.00000 -0.33062 -0.00000 0.00000 1.33663
-0.00009 0.00033 1.33663 0.00000 -0.00000 -6.51010 0.00000 0.00001
0.00000 0.00000 0.00000 1.33663 0.00000 0.00000 -6.51011 0.00000
-0.00009 0.00033 -0.00000 0.00000 1.33663 0.00001 0.00000 -6.51010
Atom # 8 - Spin component 2
-1.04057 2.45613 0.00001 0.00000 0.00001 -0.00009 0.00000 -0.00009
2.45613 -7.38158 -0.00006 0.00000 -0.00006 0.00034 0.00000 0.00034
0.00001 -0.00006 -0.33062 0.00000 0.00000 1.33662 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33061 0.00000 0.00000 1.33661 0.00000
0.00001 -0.00006 0.00000 0.00000 -0.33062 -0.00000 0.00000 1.33662
-0.00009 0.00034 1.33662 0.00000 -0.00000 -6.51005 0.00000 0.00000
0.00000 0.00000 0.00000 1.33661 0.00000 0.00000 -6.51003 0.00000
-0.00009 0.00034 -0.00000 0.00000 1.33662 0.00000 0.00000 -6.51005
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00917 0.03834 -0.00005 0.00000 -0.00005 -0.00367 0.00000 -0.00367
0.03834 0.16577 -0.00244 0.00000 -0.00244 0.07501 0.00000 0.07501
-0.00005 -0.00244 1.00660 0.00000 -0.00001 0.03384 0.00000 0.00006
0.00000 0.00000 0.00000 1.00654 0.00000 0.00000 0.03292 0.00000
-0.00005 -0.00244 -0.00001 0.00000 1.00660 0.00006 0.00000 0.03384
-0.00367 0.07501 0.03384 0.00000 0.00006 0.20951 0.00000 0.01412
0.00000 0.00000 0.00000 0.03292 0.00000 0.00000 0.15421 0.00000
-0.00367 0.07501 0.00006 0.00000 0.03384 0.01412 0.00000 0.20951
Atom # 1 - Spin component 2
1.00917 0.03834 -0.00005 0.00000 -0.00005 -0.00367 0.00000 -0.00367
0.03834 0.16546 -0.00244 0.00000 -0.00244 0.07470 0.00000 0.07470
-0.00005 -0.00244 1.00660 0.00000 -0.00001 0.03381 0.00000 0.00007
0.00000 0.00000 0.00000 1.00654 0.00000 0.00000 0.03291 0.00000
-0.00005 -0.00244 -0.00001 0.00000 1.00660 0.00007 0.00000 0.03381
-0.00367 0.07470 0.03381 0.00000 0.00007 0.20999 0.00000 0.01348
0.00000 0.00000 0.00000 0.03291 0.00000 0.00000 0.15422 0.00000
-0.00367 0.07470 0.00007 0.00000 0.03381 0.01348 0.00000 0.20999
Atom # 8 - Spin component 1
0.97674 0.00384 -0.00361 0.00000 -0.00361 0.00000 0.00000 0.00000
0.00384 0.00007 0.00058 0.00000 0.00058 0.00000 0.00000 0.00000
-0.00361 0.00058 0.89104 0.00000 0.00005 0.00403 0.00000 -0.00001
0.00000 0.00000 0.00000 0.89066 0.00000 0.00000 0.00400 0.00000
-0.00361 0.00058 0.00005 0.00000 0.89104 -0.00001 0.00000 0.00403
0.00000 0.00000 0.00403 0.00000 -0.00001 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00400 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00403 -0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97676 0.00385 -0.00358 0.00000 -0.00358 0.00000 0.00000 0.00000
0.00385 0.00007 0.00058 0.00000 0.00058 0.00000 0.00000 0.00000
-0.00358 0.00058 0.89162 0.00000 -0.00012 0.00404 0.00000 -0.00001
0.00000 0.00000 0.00000 0.89238 0.00000 0.00000 0.00401 0.00000
-0.00358 0.00058 -0.00012 0.00000 0.89162 -0.00001 0.00000 0.00404
0.00000 0.00000 0.00404 0.00000 -0.00001 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00401 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00404 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.850E-19; max= 74.280E-18
reduced coordinates (array xred) for 8 atoms
-0.000262054010 -0.000262054010 -0.000000000000
0.000050297194 0.499949702806 0.500000000000
0.499949702806 0.000050297194 0.500000000000
0.500262054010 0.500262054010 0.000000000000
0.440000000000 0.060000000000 0.000000000000
0.060000000000 0.440000000000 0.000000000000
-0.000189510872 -0.000189510872 0.500000000000
0.500189510872 0.500189510872 0.500000000000
rms dE/dt= 7.6236E-02; max dE/dt= 1.8068E-01; dE/dt below (all hartree)
1 0.032908709951 0.032908709951 0.000000000000
2 -0.010469353096 0.010469353096 0.000000000000
3 0.010469353096 -0.010469353096 -0.000000000000
4 -0.032908709951 -0.032908709951 -0.000000000000
5 -0.180679780981 0.180679780981 0.000000000000
6 0.180679780981 -0.180679780981 0.000000000000
7 0.032157855211 0.032157855211 -0.000000000000
8 -0.032157855211 -0.032157855211 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.00180274912218 -0.00180274912218 -0.00000000000000
2 0.00034600967246 3.43930584616254 3.43965185583500
3 3.43930584616254 0.00034600967246 3.43965185583500
4 3.44145460495718 3.44145460495718 0.00000000000000
5 3.02689363313480 0.41275822270020 0.00000000000000
6 0.41275822270020 3.02689363313480 0.00000000000000
7 -0.00130370284292 -0.00130370284292 3.43965185583500
8 3.44095555867792 3.44095555867792 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.00253143922702 -0.00253143922702 -0.00000000000000
2 0.00080533485353 -0.00080533485353 -0.00000000000000
3 -0.00080533485353 0.00080533485353 0.00000000000000
4 0.00253143922702 0.00253143922702 0.00000000000000
5 0.01389844469085 -0.01389844469085 -0.00000000000000
6 -0.01389844469085 0.01389844469085 -0.00000000000000
7 -0.00247368117009 -0.00247368117009 0.00000000000000
8 0.00247368117009 0.00247368117009 -0.00000000000000
frms,max,avg= 1.7111301E-03 2.5314392E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.13017182789894 -0.13017182789894 -0.00000000000000
2 0.04141197972919 -0.04141197972919 -0.00000000000000
3 -0.04141197972919 0.04141197972919 0.00000000000000
4 0.13017182789894 0.13017182789894 0.00000000000000
5 0.71468670116665 -0.71468670116665 -0.00000000000000
6 -0.71468670116665 0.71468670116665 -0.00000000000000
7 -0.12720178944592 -0.12720178944592 0.00000000000000
8 0.12720178944592 0.12720178944592 -0.00000000000000
frms,max,avg= 8.7989838E-02 1.3017183E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.15055 Average Vxc (hartree)= -0.25418
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03321 -2.03321 -2.03040 -2.03040 -1.00083 -1.00082 -1.00076 -1.00075
-1.00072 -1.00071 -0.99819 -0.99816 -0.99812 -0.99811 -0.99792 -0.99792
-0.55348 -0.54777 -0.54621 -0.54175 -0.22021 -0.21437 -0.21071 -0.20346
-0.19163 -0.18472 -0.18175 -0.17986 -0.17399 -0.17071 -0.16654 -0.15055
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03321 -2.03321 -2.03040 -2.03040 -1.00082 -1.00082 -1.00076 -1.00075
-1.00072 -1.00071 -0.99819 -0.99816 -0.99813 -0.99811 -0.99792 -0.99792
-0.55389 -0.54788 -0.54630 -0.54224 -0.22086 -0.21454 -0.21079 -0.20366
-0.19168 -0.18494 -0.18188 -0.18001 -0.17416 -0.17084 -0.16669 -0.15151
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 2, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98917512818922E+01
hartree : 8.58438469081515E+01
xc : -2.77859215579317E+01
Ewald energy : -1.11648541928731E+02
psp_core : 1.17964436789057E+01
local_psp : -1.84286717732247E+02
spherical_terms : -6.32375764766533E+01
total_energy : -2.39426715826614E+02
total_energy_eV : -6.51513227069713E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 2, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91148105967736E+01
Ewald energy : -1.11648541928731E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.45557744086802E+01
spherical_terms : -5.90403089948036E+00
total_energy_dc : -2.39426714154760E+02
total_energy_dc_eV : -6.51513222520366E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.29402611E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.29402611E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.59013180E-05 sigma(2 1)= 7.48856657E-06
-Cartesian components of stress tensor (GPa) [Pressure= -1.5866E+00 GPa]
- sigma(1 1)= 1.26334589E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.26334589E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.23309350E+00 sigma(2 1)= 2.20321198E-01
------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 6.026E-05 Hartree
Moving images of the cell...
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 2, image: 1, }
comment : Linear combination of ground state results
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -2.39282763E+02
entropy : 0.00000000E+00
fermie : -1.68162824E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.94446353E-05, -2.56644016E-05, 0.00000000E+00, ]
- [ -2.56644016E-05, 6.94446353E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.77123793E-05, ]
pressure_GPa: -2.2223E+00
cartesian_forces: # hartree/bohr
- [ -3.44120981E-03, -3.44120981E-03, -3.10689833E-29, ]
- [ 6.62352026E-04, -6.62352026E-04, 1.22722484E-27, ]
- [ -6.62352026E-04, 6.62352026E-04, -1.22722484E-27, ]
- [ 3.44120981E-03, 3.44120981E-03, 3.10689833E-29, ]
- [ 4.48036390E-04, -4.48036390E-04, 0.00000000E+00, ]
- [ -4.48036390E-04, 4.48036390E-04, 0.00000000E+00, ]
- [ -2.44736353E-03, -2.44736353E-03, -7.85423899E-26, ]
- [ 2.44736353E-03, 2.44736353E-03, 7.85423899E-26, ]
force_length_stats: {min: 6.33619140E-04, max: 4.86660559E-03, mean: 2.47450666E-03, }
...
================================================================================
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - TIME STEP 3
================================================================================
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 1/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 3, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.36201658096 -2.394E+02 1.564E-06 1.626E+00 1.484E-02 1.484E-02
ETOT 2 -239.38391847419 -2.190E-02 2.869E-11 1.560E-01 2.272E-02 9.921E-03
ETOT 3 -239.38815918295 -4.241E-03 1.184E-09 6.685E-03 4.968E+01 4.968E+01
ETOT 4 -239.38864459647 -4.854E-04 3.072E-10 5.927E-04 4.966E+01 2.585E-02
ETOT 5 -239.38879313681 -1.485E-04 7.507E-12 7.385E-05 5.821E-05 2.591E-02
ETOT 6 -239.38881161268 -1.848E-05 2.379E-12 5.526E-06 1.176E-05 2.592E-02
ETOT 7 -239.38881296552 -1.353E-06 1.828E-13 6.057E-07 5.611E-06 2.592E-02
ETOT 8 -239.38881308827 -1.228E-07 2.153E-14 4.360E-08 9.156E-07 2.592E-02
ETOT 9 -239.38881309915 -1.088E-08 5.831E-15 3.815E-09 2.034E-07 2.592E-02
At SCF step 9, forces are converged :
for the second time, max diff in force= 2.034E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.28263021E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.28263021E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.94383413E-05 sigma(2 1)= 1.18396628E-05
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 3, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -1.088E-08, res2: 3.815E-09, residm: 5.831E-15, diffor: 2.034E-07, }
etotal : -2.39388813E+02
entropy : 0.00000000E+00
fermie : -1.57216205E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.28263021E-05, 1.18396628E-05, 0.00000000E+00, ]
- [ 1.18396628E-05, -8.28263021E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.94383413E-05, ]
pressure_GPa: 1.0416E+00
xred :
- [ 5.6679E-02, 5.6679E-02, -1.1210E-44, Na]
- [ -1.0910E-02, 5.1091E-01, 5.0000E-01, Na]
- [ 5.1091E-01, -1.0910E-02, 5.0000E-01, Na]
- [ 4.4332E-01, 4.4332E-01, 1.1210E-44, Na]
- [ 4.4000E-01, 6.0000E-02, 0.0000E+00, I]
- [ 6.0000E-02, 4.4000E-01, 0.0000E+00, I]
- [ 4.0297E-02, 4.0297E-02, 5.0000E-01, I]
- [ 4.5970E-01, 4.5970E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -2.59226329E-02, -2.59226329E-02, -0.00000000E+00, ]
- [ 1.03086969E-03, -1.03086969E-03, 9.94207467E-28, ]
- [ -1.03086969E-03, 1.03086969E-03, -9.94207467E-28, ]
- [ 2.59226329E-02, 2.59226329E-02, -0.00000000E+00, ]
- [ 3.82857565E-02, -3.82857565E-02, -0.00000000E+00, ]
- [ -3.82857565E-02, 3.82857565E-02, -0.00000000E+00, ]
- [ -8.32954001E-03, -8.32954001E-03, -0.00000000E+00, ]
- [ 8.32954001E-03, 8.32954001E-03, -0.00000000E+00, ]
force_length_stats: {min: 1.45786989E-03, max: 5.41442361E-02, mean: 2.60104984E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.818435 3.818435 7.636870 -0.000000
2 1.60199 3.805506 3.805506 7.611012 -0.000000
3 1.60199 3.805506 3.805506 7.611012 -0.000000
4 1.60199 3.818435 3.818435 7.636870 -0.000000
5 2.30022 2.031747 2.031747 4.063494 -0.000000
6 2.30022 2.031747 2.031747 4.063494 -0.000000
7 2.30022 2.001600 2.001600 4.003199 -0.000000
8 2.30022 2.001600 2.001600 4.003199 -0.000000
---------------------------------------------------------------------
Sum: 23.314575 23.314575 46.629151 -0.000000
Total magnetization (from the atomic spheres): -0.000000
Total magnetization (exact up - dn): 0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.538507801517541
Compensation charge over fine fft grid = 11.538481017489177
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.04699 0.22766 0.00203 0.00000 0.00203 -0.00021 0.00000 -0.00021
0.22766 -0.01891 -0.00033 0.00000 -0.00033 0.00003 0.00000 0.00003
0.00203 -0.00033 -1.62722 0.00000 -0.00016 0.11178 0.00000 0.00002
0.00000 0.00000 0.00000 -1.62734 0.00000 0.00000 0.11179 0.00000
0.00203 -0.00033 -0.00016 0.00000 -1.62722 0.00002 0.00000 0.11178
-0.00021 0.00003 0.11178 0.00000 0.00002 -0.00584 0.00000 -0.00000
0.00000 0.00000 0.00000 0.11179 0.00000 0.00000 -0.00584 0.00000
-0.00021 0.00003 0.00002 0.00000 0.11178 -0.00000 0.00000 -0.00584
Atom # 1 - Spin component 2
-2.04699 0.22766 0.00203 0.00000 0.00203 -0.00021 0.00000 -0.00021
0.22766 -0.01891 -0.00033 0.00000 -0.00033 0.00003 0.00000 0.00003
0.00203 -0.00033 -1.62722 0.00000 -0.00016 0.11178 0.00000 0.00002
0.00000 0.00000 0.00000 -1.62734 0.00000 0.00000 0.11179 0.00000
0.00203 -0.00033 -0.00016 0.00000 -1.62722 0.00002 0.00000 0.11178
-0.00021 0.00003 0.11178 0.00000 0.00002 -0.00584 0.00000 -0.00000
0.00000 0.00000 0.00000 0.11179 0.00000 0.00000 -0.00584 0.00000
-0.00021 0.00003 0.00002 0.00000 0.11178 -0.00000 0.00000 -0.00584
Atom # 8 - Spin component 1
-1.04117 2.45779 0.00001 0.00000 0.00001 -0.00010 0.00000 -0.00010
2.45779 -7.38613 -0.00007 0.00000 -0.00007 0.00042 0.00000 0.00042
0.00001 -0.00007 -0.33071 0.00000 -0.00000 1.33713 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33073 0.00000 0.00000 1.33720 0.00000
0.00001 -0.00007 -0.00000 0.00000 -0.33071 0.00001 0.00000 1.33713
-0.00010 0.00042 1.33713 0.00000 0.00001 -6.51265 0.00000 -0.00005
0.00000 0.00000 0.00000 1.33720 0.00000 0.00000 -6.51297 0.00000
-0.00010 0.00042 0.00001 0.00000 1.33713 -0.00005 0.00000 -6.51265
Atom # 8 - Spin component 2
-1.04117 2.45779 0.00001 0.00000 0.00001 -0.00010 0.00000 -0.00010
2.45779 -7.38613 -0.00007 0.00000 -0.00007 0.00042 0.00000 0.00042
0.00001 -0.00007 -0.33071 0.00000 -0.00000 1.33713 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33073 0.00000 0.00000 1.33720 0.00000
0.00001 -0.00007 -0.00000 0.00000 -0.33071 0.00001 0.00000 1.33713
-0.00010 0.00042 1.33713 0.00000 0.00001 -6.51265 0.00000 -0.00005
0.00000 0.00000 0.00000 1.33720 0.00000 0.00000 -6.51297 0.00000
-0.00010 0.00042 0.00001 0.00000 1.33713 -0.00005 0.00000 -6.51265
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00931 0.04014 0.00003 0.00000 0.00003 -0.00258 0.00000 -0.00258
0.04014 0.30447 -0.00261 0.00000 -0.00261 0.21191 0.00000 0.21191
0.00003 -0.00261 1.00778 0.00000 0.00008 0.05023 0.00000 0.00207
0.00000 0.00000 0.00000 1.00754 0.00000 0.00000 0.04604 0.00000
0.00003 -0.00261 0.00008 0.00000 1.00778 0.00207 0.00000 0.05023
-0.00258 0.21191 0.05023 0.00000 0.00207 0.54250 0.00000 -0.07867
0.00000 0.00000 0.00000 0.04604 0.00000 0.00000 0.19638 0.00000
-0.00258 0.21191 0.00207 0.00000 0.05023 -0.07867 0.00000 0.54250
Atom # 1 - Spin component 2
1.00931 0.04014 0.00003 0.00000 0.00003 -0.00258 0.00000 -0.00258
0.04014 0.30447 -0.00261 0.00000 -0.00261 0.21191 0.00000 0.21191
0.00003 -0.00261 1.00778 0.00000 0.00008 0.05023 0.00000 0.00207
0.00000 0.00000 0.00000 1.00754 0.00000 0.00000 0.04604 0.00000
0.00003 -0.00261 0.00008 0.00000 1.00778 0.00207 0.00000 0.05023
-0.00258 0.21191 0.05023 0.00000 0.00207 0.54250 0.00000 -0.07867
0.00000 0.00000 0.00000 0.04604 0.00000 0.00000 0.19638 0.00000
-0.00258 0.21191 0.00207 0.00000 0.05023 -0.07867 0.00000 0.54250
Atom # 8 - Spin component 1
0.97764 0.00378 -0.00655 0.00000 -0.00655 -0.00006 0.00000 -0.00006
0.00378 0.00010 0.00083 0.00000 0.00083 -0.00001 0.00000 -0.00001
-0.00655 0.00083 0.88998 0.00000 0.00105 0.00410 0.00000 -0.00014
0.00000 0.00000 0.00000 0.89723 0.00000 0.00000 0.00395 0.00000
-0.00655 0.00083 0.00105 0.00000 0.88998 -0.00014 0.00000 0.00410
-0.00006 -0.00001 0.00410 0.00000 -0.00014 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00395 0.00000 0.00000 0.00002 0.00000
-0.00006 -0.00001 -0.00014 0.00000 0.00410 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97764 0.00378 -0.00655 0.00000 -0.00655 -0.00006 0.00000 -0.00006
0.00378 0.00010 0.00083 0.00000 0.00083 -0.00001 0.00000 -0.00001
-0.00655 0.00083 0.88998 0.00000 0.00105 0.00410 0.00000 -0.00014
0.00000 0.00000 0.00000 0.89723 0.00000 0.00000 0.00395 0.00000
-0.00655 0.00083 0.00105 0.00000 0.88998 -0.00014 0.00000 0.00410
-0.00006 -0.00001 0.00410 0.00000 -0.00014 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00395 0.00000 0.00000 0.00002 0.00000
-0.00006 -0.00001 -0.00014 0.00000 0.00410 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.898E-17; max= 58.310E-16
reduced coordinates (array xred) for 8 atoms
0.056678670127 0.056678670127 -0.000000000000
-0.010909882338 0.510909882338 0.500000000000
0.510909882338 -0.010909882338 0.500000000000
0.443321329873 0.443321329873 0.000000000000
0.440000000000 0.060000000000 0.000000000000
0.060000000000 0.440000000000 0.000000000000
0.040296855842 0.040296855842 0.500000000000
0.459703144158 0.459703144158 0.500000000000
rms dE/dt= 2.4940E-01; max dE/dt= 4.9771E-01; dE/dt below (all hartree)
1 0.336994228178 0.336994228178 0.000000000000
2 -0.013401305921 0.013401305921 -0.000000000000
3 0.013401305921 -0.013401305921 0.000000000000
4 -0.336994228178 -0.336994228178 0.000000000000
5 -0.497714834661 0.497714834661 0.000000000000
6 0.497714834661 -0.497714834661 0.000000000000
7 0.108284020141 0.108284020141 0.000000000000
8 -0.108284020141 -0.108284020141 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.38990978577870 0.38990978577870 -0.00000000000000
2 -0.07505239406239 3.51470424989739 3.43965185583500
3 3.51470424989739 -0.07505239406239 3.43965185583500
4 3.04974207005630 3.04974207005630 0.00000000000000
5 3.02689363313480 0.41275822270020 0.00000000000000
6 0.41275822270020 3.02689363313480 0.00000000000000
7 0.27721430996514 0.27721430996514 3.43965185583500
8 3.16243754586986 3.16243754586986 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.02592263293680 -0.02592263293680 -0.00000000000000
2 0.00103086968623 -0.00103086968623 0.00000000000000
3 -0.00103086968623 0.00103086968623 -0.00000000000000
4 0.02592263293680 0.02592263293680 -0.00000000000000
5 0.03828575651239 -0.03828575651239 -0.00000000000000
6 -0.03828575651239 0.03828575651239 -0.00000000000000
7 -0.00832954001085 -0.00832954001085 -0.00000000000000
8 0.00832954001085 0.00832954001085 -0.00000000000000
frms,max,avg= 1.2844600E-02 2.5922633E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -1.33299526898472 -1.33299526898472 -0.00000000000000
2 0.05300944614829 -0.05300944614829 0.00000000000000
3 -0.05300944614829 0.05300944614829 -0.00000000000000
4 1.33299526898472 1.33299526898472 -0.00000000000000
5 1.96873259074227 -1.96873259074227 -0.00000000000000
6 -1.96873259074227 1.96873259074227 -0.00000000000000
7 -0.42832213279988 -0.42832213279988 -0.00000000000000
8 0.42832213279988 0.42832213279988 -0.00000000000000
frms,max,avg= 6.6049581E-01 1.3329953E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.15722 Average Vxc (hartree)= -0.25068
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03681 -2.03681 -2.01913 -2.01912 -1.00446 -1.00446 -1.00434 -1.00430
-1.00430 -1.00428 -0.98886 -0.98811 -0.98775 -0.98751 -0.98646 -0.98641
-0.55950 -0.54726 -0.54695 -0.54355 -0.22612 -0.22043 -0.21234 -0.20949
-0.19313 -0.19143 -0.17612 -0.17498 -0.17442 -0.16922 -0.16347 -0.15722
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03681 -2.03681 -2.01913 -2.01912 -1.00446 -1.00446 -1.00434 -1.00430
-1.00430 -1.00428 -0.98886 -0.98811 -0.98775 -0.98751 -0.98646 -0.98641
-0.55950 -0.54726 -0.54695 -0.54355 -0.22612 -0.22043 -0.21234 -0.20949
-0.19313 -0.19143 -0.17612 -0.17498 -0.17442 -0.16922 -0.16347 -0.15722
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 3, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.01186406075539E+01
hartree : 9.15069691357473E+01
xc : -2.78870753266048E+01
Ewald energy : -1.06017507961934E+02
psp_core : 1.17964436789057E+01
local_psp : -1.95624418761898E+02
spherical_terms : -6.32818637283127E+01
total_energy : -2.39388812356543E+02
total_energy_eV : -6.51410086482341E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 3, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.90576140806073E+01
Ewald energy : -1.06017507961934E+02
psp_core : 1.17964436789057E+01
xc_dc : -9.01885520750151E+01
spherical_terms : -5.92158266050304E+00
total_energy_dc : -2.39388813099154E+02
total_energy_dc_eV : -6.51410088503088E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.28263021E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.28263021E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.94383413E-05 sigma(2 1)= 1.18396628E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.0416E+00 GPa]
- sigma(1 1)= -2.43683353E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.43683353E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.74873608E+00 sigma(2 1)= 3.48334848E-01
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 2/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 3, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.35808222677 -2.394E+02 1.550E-06 1.626E+00 1.490E-02 1.490E-02
ETOT 2 -239.37996994346 -2.189E-02 2.415E-11 1.560E-01 2.296E-02 9.979E-03
ETOT 3 -239.38421014923 -4.240E-03 1.191E-09 6.745E-03 4.973E+01 4.974E+01
ETOT 4 -239.38469396978 -4.838E-04 3.050E-10 5.928E-04 4.972E+01 2.594E-02
ETOT 5 -239.38484224863 -1.483E-04 7.847E-12 7.397E-05 5.720E-05 2.600E-02
ETOT 6 -239.38486074218 -1.849E-05 2.466E-12 5.558E-06 1.200E-05 2.600E-02
ETOT 7 -239.38486209106 -1.349E-06 1.877E-13 6.077E-07 5.785E-06 2.601E-02
ETOT 8 -239.38486221382 -1.228E-07 2.260E-14 4.225E-08 9.126E-07 2.601E-02
ETOT 9 -239.38486222451 -1.069E-08 5.367E-15 3.801E-09 2.144E-07 2.601E-02
At SCF step 9, forces are converged :
for the second time, max diff in force= 2.144E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.20758356E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.20758356E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.97847077E-05 sigma(2 1)= 1.10075735E-05
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 3, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -1.069E-08, res2: 3.801E-09, residm: 5.367E-15, diffor: 2.144E-07, }
etotal : -2.39384862E+02
entropy : 0.00000000E+00
fermie : -1.57634029E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.20758356E-05, 1.10075735E-05, 0.00000000E+00, ]
- [ 1.10075735E-05, -8.20758356E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.97847077E-05, ]
pressure_GPa: 1.0235E+00
xred :
- [ 5.6679E-02, 5.6679E-02, -1.1210E-44, Na]
- [ -1.0910E-02, 5.1091E-01, 5.0000E-01, Na]
- [ 5.1091E-01, -1.0910E-02, 5.0000E-01, Na]
- [ 4.4332E-01, 4.4332E-01, 1.1210E-44, Na]
- [ 4.4000E-01, 6.0000E-02, 0.0000E+00, I]
- [ 6.0000E-02, 4.4000E-01, 0.0000E+00, I]
- [ 4.0297E-02, 4.0297E-02, 5.0000E-01, I]
- [ 4.5970E-01, 4.5970E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -2.60103398E-02, -2.60103398E-02, -0.00000000E+00, ]
- [ 1.01771537E-03, -1.01771537E-03, -0.00000000E+00, ]
- [ -1.01771537E-03, 1.01771537E-03, -0.00000000E+00, ]
- [ 2.60103398E-02, 2.60103398E-02, -0.00000000E+00, ]
- [ 3.79923865E-02, -3.79923865E-02, -0.00000000E+00, ]
- [ -3.79923865E-02, 3.79923865E-02, -0.00000000E+00, ]
- [ -8.31800319E-03, -8.31800319E-03, -0.00000000E+00, ]
- [ 8.31800319E-03, 8.31800319E-03, -0.00000000E+00, ]
force_length_stats: {min: 1.43926688E-03, max: 5.37293482E-02, mean: 2.59290558E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.818381 3.818416 7.636796 -0.000035
2 1.60199 3.805480 3.805480 7.610961 -0.000000
3 1.60199 3.805480 3.805480 7.610961 -0.000000
4 1.60199 3.818381 3.818416 7.636796 -0.000035
5 2.30022 2.027986 2.033604 4.061590 -0.005618
6 2.30022 2.027986 2.033604 4.061590 -0.005618
7 2.30022 2.000595 2.001688 4.002283 -0.001094
8 2.30022 2.000595 2.001688 4.002283 -0.001094
---------------------------------------------------------------------
Sum: 23.304883 23.318378 46.623261 -0.013494
Total magnetization (from the atomic spheres): -0.013494
Total magnetization (exact up - dn): -0.025000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.538280577170056
Compensation charge over fine fft grid = 11.538253871401826
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.04703 0.22767 0.00201 0.00000 0.00201 -0.00021 0.00000 -0.00021
0.22767 -0.01891 -0.00033 0.00000 -0.00033 0.00003 0.00000 0.00003
0.00201 -0.00033 -1.62728 0.00000 -0.00016 0.11179 0.00000 0.00002
0.00000 0.00000 0.00000 -1.62740 0.00000 0.00000 0.11180 0.00000
0.00201 -0.00033 -0.00016 0.00000 -1.62728 0.00002 0.00000 0.11179
-0.00021 0.00003 0.11179 0.00000 0.00002 -0.00584 0.00000 -0.00000
0.00000 0.00000 0.00000 0.11180 0.00000 0.00000 -0.00584 0.00000
-0.00021 0.00003 0.00002 0.00000 0.11179 -0.00000 0.00000 -0.00584
Atom # 1 - Spin component 2
-2.04703 0.22767 0.00201 0.00000 0.00201 -0.00021 0.00000 -0.00021
0.22767 -0.01891 -0.00033 0.00000 -0.00033 0.00003 0.00000 0.00003
0.00201 -0.00033 -1.62729 0.00000 -0.00016 0.11179 0.00000 0.00002
0.00000 0.00000 0.00000 -1.62740 0.00000 0.00000 0.11180 0.00000
0.00201 -0.00033 -0.00016 0.00000 -1.62729 0.00002 0.00000 0.11179
-0.00021 0.00003 0.11179 0.00000 0.00002 -0.00584 0.00000 -0.00000
0.00000 0.00000 0.00000 0.11180 0.00000 0.00000 -0.00584 0.00000
-0.00021 0.00003 0.00002 0.00000 0.11179 -0.00000 0.00000 -0.00584
Atom # 8 - Spin component 1
-1.04123 2.45797 0.00001 0.00000 0.00001 -0.00010 0.00000 -0.00010
2.45797 -7.38660 -0.00007 0.00000 -0.00007 0.00042 0.00000 0.00042
0.00001 -0.00007 -0.33073 0.00000 -0.00000 1.33720 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33074 0.00000 0.00000 1.33727 0.00000
0.00001 -0.00007 -0.00000 0.00000 -0.33073 0.00001 0.00000 1.33720
-0.00010 0.00042 1.33720 0.00000 0.00001 -6.51298 0.00000 -0.00005
0.00000 0.00000 0.00000 1.33727 0.00000 0.00000 -6.51329 0.00000
-0.00010 0.00042 0.00001 0.00000 1.33720 -0.00005 0.00000 -6.51298
Atom # 8 - Spin component 2
-1.04123 2.45796 0.00001 0.00000 0.00001 -0.00010 0.00000 -0.00010
2.45796 -7.38657 -0.00007 0.00000 -0.00007 0.00042 0.00000 0.00042
0.00001 -0.00007 -0.33072 0.00000 -0.00000 1.33720 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33074 0.00000 0.00000 1.33726 0.00000
0.00001 -0.00007 -0.00000 0.00000 -0.33072 0.00001 0.00000 1.33720
-0.00010 0.00042 1.33720 0.00000 0.00001 -6.51295 0.00000 -0.00006
0.00000 0.00000 0.00000 1.33726 0.00000 0.00000 -6.51323 0.00000
-0.00010 0.00042 0.00001 0.00000 1.33720 -0.00006 0.00000 -6.51295
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00931 0.04014 0.00003 0.00000 0.00003 -0.00251 0.00000 -0.00251
0.04014 0.30416 -0.00256 0.00000 -0.00256 0.21188 0.00000 0.21188
0.00003 -0.00256 1.00778 0.00000 0.00009 0.05029 0.00000 0.00205
0.00000 0.00000 0.00000 1.00753 0.00000 0.00000 0.04593 0.00000
0.00003 -0.00256 0.00009 0.00000 1.00778 0.00205 0.00000 0.05029
-0.00251 0.21188 0.05029 0.00000 0.00205 0.54070 0.00000 -0.07669
0.00000 0.00000 0.00000 0.04593 0.00000 0.00000 0.19647 0.00000
-0.00251 0.21188 0.00205 0.00000 0.05029 -0.07669 0.00000 0.54070
Atom # 1 - Spin component 2
1.00931 0.04013 0.00003 0.00000 0.00003 -0.00251 0.00000 -0.00251
0.04013 0.30389 -0.00257 0.00000 -0.00257 0.21173 0.00000 0.21173
0.00003 -0.00257 1.00778 0.00000 0.00008 0.05023 0.00000 0.00209
0.00000 0.00000 0.00000 1.00753 0.00000 0.00000 0.04592 0.00000
0.00003 -0.00257 0.00008 0.00000 1.00778 0.00209 0.00000 0.05023
-0.00251 0.21173 0.05023 0.00000 0.00209 0.54192 0.00000 -0.07825
0.00000 0.00000 0.00000 0.04592 0.00000 0.00000 0.19638 0.00000
-0.00251 0.21173 0.00209 0.00000 0.05023 -0.07825 0.00000 0.54192
Atom # 8 - Spin component 1
0.97766 0.00377 -0.00653 0.00000 -0.00653 -0.00006 0.00000 -0.00006
0.00377 0.00009 0.00083 0.00000 0.00083 -0.00001 0.00000 -0.00001
-0.00653 0.00083 0.88963 0.00000 0.00124 0.00409 0.00000 -0.00014
0.00000 0.00000 0.00000 0.89576 0.00000 0.00000 0.00394 0.00000
-0.00653 0.00083 0.00124 0.00000 0.88963 -0.00014 0.00000 0.00409
-0.00006 -0.00001 0.00409 0.00000 -0.00014 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00394 0.00000 0.00000 0.00002 0.00000
-0.00006 -0.00001 -0.00014 0.00000 0.00409 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97767 0.00378 -0.00652 0.00000 -0.00652 -0.00006 0.00000 -0.00006
0.00378 0.00009 0.00083 0.00000 0.00083 -0.00001 0.00000 -0.00001
-0.00652 0.00083 0.89010 0.00000 0.00105 0.00409 0.00000 -0.00014
0.00000 0.00000 0.00000 0.89716 0.00000 0.00000 0.00395 0.00000
-0.00652 0.00083 0.00105 0.00000 0.89010 -0.00014 0.00000 0.00409
-0.00006 -0.00001 0.00409 0.00000 -0.00014 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00395 0.00000 0.00000 0.00002 0.00000
-0.00006 -0.00001 -0.00014 0.00000 0.00409 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.586E-17; max= 53.666E-16
reduced coordinates (array xred) for 8 atoms
0.056678670127 0.056678670127 -0.000000000000
-0.010909882338 0.510909882338 0.500000000000
0.510909882338 -0.010909882338 0.500000000000
0.443321329873 0.443321329873 0.000000000000
0.440000000000 0.060000000000 0.000000000000
0.060000000000 0.440000000000 0.000000000000
0.040296855842 0.040296855842 0.500000000000
0.459703144158 0.459703144158 0.500000000000
rms dE/dt= 2.4838E-01; max dE/dt= 4.9390E-01; dE/dt below (all hartree)
1 0.338134417278 0.338134417278 0.000000000000
2 -0.013230299781 0.013230299781 0.000000000000
3 0.013230299781 -0.013230299781 0.000000000000
4 -0.338134417278 -0.338134417278 0.000000000000
5 -0.493901023877 0.493901023877 0.000000000000
6 0.493901023877 -0.493901023877 0.000000000000
7 0.108134041427 0.108134041427 0.000000000000
8 -0.108134041427 -0.108134041427 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.38990978577870 0.38990978577870 -0.00000000000000
2 -0.07505239406239 3.51470424989739 3.43965185583500
3 3.51470424989739 -0.07505239406239 3.43965185583500
4 3.04974207005630 3.04974207005630 0.00000000000000
5 3.02689363313480 0.41275822270020 0.00000000000000
6 0.41275822270020 3.02689363313480 0.00000000000000
7 0.27721430996514 0.27721430996514 3.43965185583500
8 3.16243754586986 3.16243754586986 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.02601033979062 -0.02601033979062 -0.00000000000000
2 0.00101771536775 -0.00101771536775 -0.00000000000000
3 -0.00101771536775 0.00101771536775 -0.00000000000000
4 0.02601033979062 0.02601033979062 -0.00000000000000
5 0.03799238645205 -0.03799238645205 -0.00000000000000
6 -0.03799238645205 0.03799238645205 -0.00000000000000
7 -0.00831800318672 -0.00831800318672 -0.00000000000000
8 0.00831800318672 0.00831800318672 -0.00000000000000
frms,max,avg= 1.2882052E-02 2.6010340E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -1.33750533636453 -1.33750533636453 -0.00000000000000
2 0.05233302395197 -0.05233302395197 -0.00000000000000
3 -0.05233302395197 0.05233302395197 -0.00000000000000
4 1.33750533636453 1.33750533636453 -0.00000000000000
5 1.95364689696055 -1.95364689696055 -0.00000000000000
6 -1.95364689696055 1.95364689696055 -0.00000000000000
7 -0.42772888550070 -0.42772888550070 -0.00000000000000
8 0.42772888550070 0.42772888550070 -0.00000000000000
frms,max,avg= 6.6242170E-01 1.3375053E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.15763 Average Vxc (hartree)= -0.25057
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03643 -2.03643 -2.01925 -2.01923 -1.00409 -1.00409 -1.00395 -1.00392
-1.00391 -1.00389 -0.98900 -0.98824 -0.98788 -0.98764 -0.98656 -0.98651
-0.55998 -0.54751 -0.54707 -0.54328 -0.22649 -0.22046 -0.21219 -0.20966
-0.19302 -0.19172 -0.17623 -0.17477 -0.17426 -0.16914 -0.16345 -0.15763
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03643 -2.03643 -2.01925 -2.01924 -1.00409 -1.00409 -1.00395 -1.00392
-1.00391 -1.00389 -0.98900 -0.98824 -0.98788 -0.98764 -0.98656 -0.98652
-0.56019 -0.54774 -0.54713 -0.54333 -0.22680 -0.22054 -0.21224 -0.20976
-0.19311 -0.19182 -0.17632 -0.17483 -0.17433 -0.16923 -0.16353 -0.15806
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 3, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.01113422000728E+01
hartree : 9.15044580010097E+01
xc : -2.78791506688052E+01
Ewald energy : -1.06017507961934E+02
psp_core : 1.17964436789057E+01
local_psp : -1.95620203375408E+02
spherical_terms : -6.32802436167476E+01
total_energy : -2.39384861742907E+02
total_energy_eV : -6.51399336315927E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 3, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.90541195767642E+01
Ewald energy : -1.06017507961934E+02
psp_core : 1.17964436789057E+01
xc_dc : -9.01883856716321E+01
spherical_terms : -5.92129269308760E+00
total_energy_dc : -2.39384862224513E+02
total_energy_dc_eV : -6.51399337626442E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.20758356E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.20758356E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.97847077E-05 sigma(2 1)= 1.10075735E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.0235E+00 GPa]
- sigma(1 1)= -2.41475405E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.41475405E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.75892653E+00 sigma(2 1)= 3.23853940E-01
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 3/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 3, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.35414527081 -2.394E+02 1.537E-06 1.633E+00 1.458E-02 1.458E-02
ETOT 2 -239.37603022590 -2.188E-02 3.254E-11 1.582E-01 2.335E-02 1.113E-02
ETOT 3 -239.38026346709 -4.233E-03 1.362E-09 7.919E-03 5.058E+01 5.059E+01
ETOT 4 -239.38073526501 -4.718E-04 2.440E-10 6.246E-04 5.056E+01 2.603E-02
ETOT 5 -239.38088295696 -1.477E-04 5.890E-12 8.022E-05 5.727E-05 2.609E-02
ETOT 6 -239.38090153134 -1.857E-05 4.059E-12 6.407E-06 1.377E-05 2.609E-02
ETOT 7 -239.38090290204 -1.371E-06 2.236E-13 6.931E-07 6.404E-06 2.610E-02
ETOT 8 -239.38090303314 -1.311E-07 2.664E-14 4.415E-08 9.563E-07 2.610E-02
ETOT 9 -239.38090304387 -1.073E-08 4.674E-15 4.171E-09 1.412E-07 2.610E-02
At SCF step 9, forces are converged :
for the second time, max diff in force= 1.412E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.13353142E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.13353142E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.01483577E-05 sigma(2 1)= 1.01935784E-05
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 3, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -1.073E-08, res2: 4.171E-09, residm: 4.674E-15, diffor: 1.412E-07, }
etotal : -2.39380903E+02
entropy : 0.00000000E+00
fermie : -1.58033125E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.13353142E-05, 1.01935784E-05, 0.00000000E+00, ]
- [ 1.01935784E-05, -8.13353142E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.01483577E-05, ]
pressure_GPa: 1.0054E+00
xred :
- [ 5.6679E-02, 5.6679E-02, -1.1210E-44, Na]
- [ -1.0910E-02, 5.1091E-01, 5.0000E-01, Na]
- [ 5.1091E-01, -1.0910E-02, 5.0000E-01, Na]
- [ 4.4332E-01, 4.4332E-01, 1.1210E-44, Na]
- [ 4.4000E-01, 6.0000E-02, 0.0000E+00, I]
- [ 6.0000E-02, 4.4000E-01, 0.0000E+00, I]
- [ 4.0297E-02, 4.0297E-02, 5.0000E-01, I]
- [ 4.5970E-01, 4.5970E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -2.60970673E-02, -2.60970673E-02, -0.00000000E+00, ]
- [ 1.00383806E-03, -1.00383806E-03, -0.00000000E+00, ]
- [ -1.00383806E-03, 1.00383806E-03, -0.00000000E+00, ]
- [ 2.60970673E-02, 2.60970673E-02, -0.00000000E+00, ]
- [ 3.77071886E-02, -3.77071886E-02, 1.98841493E-27, ]
- [ -3.77071886E-02, 3.77071886E-02, -1.98841493E-27, ]
- [ -8.30575401E-03, -8.30575401E-03, -0.00000000E+00, ]
- [ 8.30575401E-03, 8.30575401E-03, -0.00000000E+00, ]
force_length_stats: {min: 1.41964139E-03, max: 5.33260175E-02, mean: 2.58496488E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.818327 3.818396 7.636723 -0.000069
2 1.60199 3.805455 3.805455 7.610910 -0.000000
3 1.60199 3.805455 3.805455 7.610910 -0.000000
4 1.60199 3.818327 3.818396 7.636723 -0.000069
5 2.30022 2.024278 2.035422 4.059700 -0.011144
6 2.30022 2.024278 2.035422 4.059700 -0.011144
7 2.30022 1.999525 2.001819 4.001345 -0.002294
8 2.30022 1.999525 2.001819 4.001345 -0.002294
---------------------------------------------------------------------
Sum: 23.295170 23.322186 46.617356 -0.027015
Total magnetization (from the atomic spheres): -0.027015
Total magnetization (exact up - dn): -0.050000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.538051216052935
Compensation charge over fine fft grid = 11.538024940638154
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.04706 0.22768 0.00200 0.00000 0.00200 -0.00021 0.00000 -0.00021
0.22768 -0.01892 -0.00032 0.00000 -0.00032 0.00003 0.00000 0.00003
0.00200 -0.00032 -1.62735 0.00000 -0.00016 0.11179 0.00000 0.00002
0.00000 0.00000 0.00000 -1.62745 0.00000 0.00000 0.11180 0.00000
0.00200 -0.00032 -0.00016 0.00000 -1.62735 0.00002 0.00000 0.11179
-0.00021 0.00003 0.11179 0.00000 0.00002 -0.00584 0.00000 -0.00000
0.00000 0.00000 0.00000 0.11180 0.00000 0.00000 -0.00584 0.00000
-0.00021 0.00003 0.00002 0.00000 0.11179 -0.00000 0.00000 -0.00584
Atom # 1 - Spin component 2
-2.04706 0.22768 0.00200 0.00000 0.00200 -0.00021 0.00000 -0.00021
0.22768 -0.01892 -0.00032 0.00000 -0.00032 0.00003 0.00000 0.00003
0.00200 -0.00032 -1.62735 0.00000 -0.00016 0.11179 0.00000 0.00002
0.00000 0.00000 0.00000 -1.62746 0.00000 0.00000 0.11180 0.00000
0.00200 -0.00032 -0.00016 0.00000 -1.62735 0.00002 0.00000 0.11179
-0.00021 0.00003 0.11179 0.00000 0.00002 -0.00584 0.00000 -0.00000
0.00000 0.00000 0.00000 0.11180 0.00000 0.00000 -0.00584 0.00000
-0.00021 0.00003 0.00002 0.00000 0.11179 -0.00000 0.00000 -0.00584
Atom # 8 - Spin component 1
-1.04130 2.45813 0.00001 0.00000 0.00001 -0.00010 0.00000 -0.00010
2.45813 -7.38701 -0.00007 0.00000 -0.00007 0.00041 0.00000 0.00041
0.00001 -0.00007 -0.33074 0.00000 -0.00000 1.33727 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33075 0.00000 0.00000 1.33734 0.00000
0.00001 -0.00007 -0.00000 0.00000 -0.33074 0.00001 0.00000 1.33727
-0.00010 0.00041 1.33727 0.00000 0.00001 -6.51328 0.00000 -0.00006
0.00000 0.00000 0.00000 1.33734 0.00000 0.00000 -6.51358 0.00000
-0.00010 0.00041 0.00001 0.00000 1.33727 -0.00006 0.00000 -6.51328
Atom # 8 - Spin component 2
-1.04128 2.45810 0.00001 0.00000 0.00001 -0.00010 0.00000 -0.00010
2.45810 -7.38695 -0.00007 0.00000 -0.00007 0.00042 0.00000 0.00042
0.00001 -0.00007 -0.33074 0.00000 -0.00000 1.33725 0.00000 0.00002
0.00000 0.00000 0.00000 -0.33075 0.00000 0.00000 1.33730 0.00000
0.00001 -0.00007 -0.00000 0.00000 -0.33074 0.00002 0.00000 1.33725
-0.00010 0.00042 1.33725 0.00000 0.00002 -6.51321 0.00000 -0.00007
0.00000 0.00000 0.00000 1.33730 0.00000 0.00000 -6.51345 0.00000
-0.00010 0.00042 0.00002 0.00000 1.33725 -0.00007 0.00000 -6.51321
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00931 0.04014 0.00004 0.00000 0.00004 -0.00243 0.00000 -0.00243
0.04014 0.30385 -0.00252 0.00000 -0.00252 0.21185 0.00000 0.21185
0.00004 -0.00252 1.00778 0.00000 0.00009 0.05034 0.00000 0.00204
0.00000 0.00000 0.00000 1.00752 0.00000 0.00000 0.04584 0.00000
0.00004 -0.00252 0.00009 0.00000 1.00778 0.00204 0.00000 0.05034
-0.00243 0.21185 0.05034 0.00000 0.00204 0.53894 0.00000 -0.07476
0.00000 0.00000 0.00000 0.04584 0.00000 0.00000 0.19654 0.00000
-0.00243 0.21185 0.00204 0.00000 0.05034 -0.07476 0.00000 0.53894
Atom # 1 - Spin component 2
1.00930 0.04012 0.00004 0.00000 0.00004 -0.00244 0.00000 -0.00244
0.04012 0.30331 -0.00253 0.00000 -0.00253 0.21156 0.00000 0.21156
0.00004 -0.00253 1.00778 0.00000 0.00009 0.05023 0.00000 0.00211
0.00000 0.00000 0.00000 1.00752 0.00000 0.00000 0.04581 0.00000
0.00004 -0.00253 0.00009 0.00000 1.00778 0.00211 0.00000 0.05023
-0.00244 0.21156 0.05023 0.00000 0.00211 0.54135 0.00000 -0.07784
0.00000 0.00000 0.00000 0.04581 0.00000 0.00000 0.19637 0.00000
-0.00244 0.21156 0.00211 0.00000 0.05023 -0.07784 0.00000 0.54135
Atom # 8 - Spin component 1
0.97768 0.00376 -0.00650 0.00000 -0.00650 -0.00006 0.00000 -0.00006
0.00376 0.00009 0.00082 0.00000 0.00082 -0.00001 0.00000 -0.00001
-0.00650 0.00082 0.88925 0.00000 0.00148 0.00408 0.00000 -0.00014
0.00000 0.00000 0.00000 0.89421 0.00000 0.00000 0.00393 0.00000
-0.00650 0.00082 0.00148 0.00000 0.88925 -0.00014 0.00000 0.00408
-0.00006 -0.00001 0.00408 0.00000 -0.00014 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00393 0.00000 0.00000 0.00002 0.00000
-0.00006 -0.00001 -0.00014 0.00000 0.00408 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97771 0.00378 -0.00649 0.00000 -0.00649 -0.00006 0.00000 -0.00006
0.00378 0.00009 0.00082 0.00000 0.00082 -0.00001 0.00000 -0.00001
-0.00649 0.00082 0.89024 0.00000 0.00105 0.00409 0.00000 -0.00014
0.00000 0.00000 0.00000 0.89712 0.00000 0.00000 0.00395 0.00000
-0.00649 0.00082 0.00105 0.00000 0.89024 -0.00014 0.00000 0.00409
-0.00006 -0.00001 0.00409 0.00000 -0.00014 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00395 0.00000 0.00000 0.00002 0.00000
-0.00006 -0.00001 -0.00014 0.00000 0.00409 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.992E-17; max= 46.743E-16
reduced coordinates (array xred) for 8 atoms
0.056678670127 0.056678670127 -0.000000000000
-0.010909882338 0.510909882338 0.500000000000
0.510909882338 -0.010909882338 0.500000000000
0.443321329873 0.443321329873 0.000000000000
0.440000000000 0.060000000000 0.000000000000
0.060000000000 0.440000000000 0.000000000000
0.040296855842 0.040296855842 0.500000000000
0.459703144158 0.459703144158 0.500000000000
rms dE/dt= 2.4739E-01; max dE/dt= 4.9019E-01; dE/dt below (all hartree)
1 0.339261875162 0.339261875162 0.000000000000
2 -0.013049894722 0.013049894722 0.000000000000
3 0.013049894722 -0.013049894722 0.000000000000
4 -0.339261875162 -0.339261875162 0.000000000000
5 -0.490193451362 0.490193451362 -0.000000000000
6 0.490193451362 -0.490193451362 0.000000000000
7 0.107974802162 0.107974802162 0.000000000000
8 -0.107974802162 -0.107974802162 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.38990978577870 0.38990978577870 -0.00000000000000
2 -0.07505239406239 3.51470424989739 3.43965185583500
3 3.51470424989739 -0.07505239406239 3.43965185583500
4 3.04974207005630 3.04974207005630 0.00000000000000
5 3.02689363313480 0.41275822270020 0.00000000000000
6 0.41275822270020 3.02689363313480 0.00000000000000
7 0.27721430996514 0.27721430996514 3.43965185583500
8 3.16243754586986 3.16243754586986 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.02609706732017 -0.02609706732017 -0.00000000000000
2 0.00100383805553 -0.00100383805553 -0.00000000000000
3 -0.00100383805553 0.00100383805553 -0.00000000000000
4 0.02609706732017 0.02609706732017 -0.00000000000000
5 0.03770718856630 -0.03770718856630 0.00000000000000
6 -0.03770718856630 0.03770718856630 -0.00000000000000
7 -0.00830575401247 -0.00830575401247 -0.00000000000000
8 0.00830575401247 0.00830575401247 -0.00000000000000
frms,max,avg= 1.2918980E-02 2.6097067E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -1.34196504486962 -1.34196504486962 -0.00000000000000
2 0.05161942392642 -0.05161942392642 -0.00000000000000
3 -0.05161942392642 0.05161942392642 -0.00000000000000
4 1.34196504486962 1.34196504486962 -0.00000000000000
5 1.93898143325759 -1.93898143325759 0.00000000000000
6 -1.93898143325759 1.93898143325759 -0.00000000000000
7 -0.42709900768812 -0.42709900768812 -0.00000000000000
8 0.42709900768812 0.42709900768812 -0.00000000000000
frms,max,avg= 6.6432059E-01 1.3419650E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.15803 Average Vxc (hartree)= -0.25046
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03606 -2.03605 -2.01936 -2.01934 -1.00374 -1.00374 -1.00358 -1.00354
-1.00354 -1.00352 -0.98912 -0.98837 -0.98800 -0.98776 -0.98665 -0.98661
-0.56045 -0.54806 -0.54688 -0.54303 -0.22684 -0.22050 -0.21205 -0.20984
-0.19291 -0.19199 -0.17634 -0.17460 -0.17410 -0.16906 -0.16343 -0.15803
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03606 -2.03605 -2.01936 -2.01934 -1.00374 -1.00374 -1.00358 -1.00354
-1.00354 -1.00352 -0.98913 -0.98837 -0.98801 -0.98777 -0.98665 -0.98661
-0.56088 -0.54852 -0.54701 -0.54313 -0.22747 -0.22067 -0.21216 -0.21003
-0.19309 -0.19220 -0.17653 -0.17472 -0.17422 -0.16924 -0.16360 -0.15887
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 3, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.01040334905731E+01
hartree : 9.15019537167188E+01
xc : -2.78712270069783E+01
Ewald energy : -1.06017507961934E+02
psp_core : 1.17964436789057E+01
local_psp : -1.95615980572759E+02
spherical_terms : -6.32786227272846E+01
total_energy : -2.39380907382759E+02
total_energy_eV : -6.51388575954735E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 3, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.90506092918540E+01
Ewald energy : -1.06017507961934E+02
psp_core : 1.17964436789057E+01
xc_dc : -9.01882253923295E+01
spherical_terms : -5.92100407665496E+00
total_energy_dc : -2.39380903043867E+02
total_energy_dc_eV : -6.51388564148011E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.13353142E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.13353142E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.01483577E-05 sigma(2 1)= 1.01935784E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.0054E+00 GPa]
- sigma(1 1)= -2.39296716E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.39296716E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.76962548E+00 sigma(2 1)= 2.99905381E-01
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 3, image: 1, }
comment : Linear combination of ground state results
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -2.39230944E+02
entropy : 0.00000000E+00
fermie : -1.74303698E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.26087435E-05, -2.18057936E-05, 0.00000000E+00, ]
- [ -2.18057936E-05, -5.26087435E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.29473309E-05, ]
pressure_GPa: 3.1647E-01
cartesian_forces: # hartree/bohr
- [ -2.94504936E-02, -2.94504936E-02, 0.00000000E+00, ]
- [ 5.19156821E-04, -5.19156821E-04, -5.86582406E-26, ]
- [ -5.19156821E-04, 5.19156821E-04, 5.86582406E-26, ]
- [ 2.94504936E-02, 2.94504936E-02, 0.00000000E+00, ]
- [ 2.63875106E-02, -2.63875106E-02, -3.97682987E-26, ]
- [ -2.63875106E-02, 2.63875106E-02, 3.97682987E-26, ]
- [ -7.88231405E-03, -7.88231405E-03, 0.00000000E+00, ]
- [ 7.88231405E-03, 7.88231405E-03, 0.00000000E+00, ]
force_length_stats: {min: 7.34198618E-04, max: 4.16492874E-02, mean: 2.27120842E-02, }
...
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 24, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 8, nkpt: 2, mband: 32, nsppol: 2, nspinor: 1, nspden: 2, mpw: 3667, }
cutoff_energies: {ecut: 17.0, pawecutdg: 40.0, }
electrons: {nelect: 6.40000000E+01, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 17, paral_kgb: 1, }
...
================================================================================
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - TIME STEP 1
================================================================================
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 1/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.43356815535 -2.394E+02 1.888E-06 2.743E+00 4.078E-03 4.078E-03
ETOT 2 -239.41108472590 2.248E-02 1.548E-10 4.641E-01 3.997E-03 8.075E-03
ETOT 3 -239.41148092380 -3.962E-04 1.071E-08 7.794E-02 1.047E-03 7.027E-03
ETOT 4 -239.41195528329 -4.744E-04 7.652E-10 3.010E-03 5.513E-04 6.476E-03
ETOT 5 -239.41198799646 -3.271E-05 4.298E-10 1.940E-04 3.016E-04 6.175E-03
ETOT 6 -239.41199519687 -7.200E-06 3.583E-11 4.034E-06 6.657E-05 6.108E-03
ETOT 7 -239.41199542072 -2.239E-07 1.062E-12 7.417E-07 3.784E-06 6.112E-03
ETOT 8 -239.41199549146 -7.074E-08 5.019E-13 5.238E-08 3.638E-06 6.115E-03
ETOT 9 -239.41199549550 -4.044E-09 1.781E-14 2.645E-09 6.224E-07 6.115E-03
ETOT 10 -239.41199549565 -1.446E-10 1.286E-15 1.217E-10 1.949E-07 6.115E-03
At SCF step 10, forces are converged :
for the second time, max diff in force= 1.949E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.30534020E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.30534020E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.44825031E-05 sigma(2 1)= 2.38969424E-05
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -1.446E-10, res2: 1.217E-10, residm: 1.286E-15, diffor: 1.949E-07, }
etotal : -2.39411995E+02
entropy : 0.00000000E+00
fermie : -1.29951819E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.30534020E-06, 2.38969424E-05, 0.00000000E+00, ]
- [ 2.38969424E-05, 2.30534020E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.44825031E-05, ]
pressure_GPa: -7.7567E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Na]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Na]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Na]
- [ 4.2000E-01, 8.0000E-02, 0.0000E+00, I]
- [ 8.0000E-02, 4.2000E-01, 0.0000E+00, I]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, I]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -6.11503627E-03, -6.11503627E-03, -0.00000000E+00, ]
- [ 1.00082030E-03, -1.00082030E-03, -3.88362292E-30, ]
- [ -1.00082030E-03, 1.00082030E-03, 3.88362292E-30, ]
- [ 6.11503627E-03, 6.11503627E-03, -0.00000000E+00, ]
- [ 3.01336391E-02, -3.01336391E-02, -0.00000000E+00, ]
- [ -3.01336391E-02, 3.01336391E-02, -0.00000000E+00, ]
- [ -3.05643714E-03, -3.05643714E-03, -6.21379667E-29, ]
- [ 3.05643714E-03, 3.05643714E-03, 6.21379667E-29, ]
force_length_stats: {min: 1.41537364E-03, max: 4.26154012E-02, mean: 1.42502992E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.806241 3.806241 7.612481 0.000000
2 1.60199 3.803228 3.803228 7.606457 0.000000
3 1.60199 3.803228 3.803228 7.606457 0.000000
4 1.60199 3.806241 3.806241 7.612481 0.000000
5 2.30022 2.012730 2.012730 4.025460 -0.000000
6 2.30022 2.012730 2.012730 4.025460 -0.000000
7 2.30022 1.995009 1.995009 3.990018 0.000000
8 2.30022 1.995009 1.995009 3.990018 0.000000
---------------------------------------------------------------------
Sum: 23.234415 23.234415 46.468831 -0.000000
Total magnetization (from the atomic spheres): -0.000000
Total magnetization (exact up - dn): 0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.528325899789209
Compensation charge over fine fft grid = 11.528101569288671
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05055 0.22830 0.00161 0.00000 0.00161 -0.00017 0.00000 -0.00017
0.22830 -0.01902 -0.00026 0.00000 -0.00026 0.00003 0.00000 0.00003
0.00161 -0.00026 -1.63331 0.00000 0.00002 0.11242 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63336 0.00000 0.00000 0.11243 0.00000
0.00161 -0.00026 0.00002 0.00000 -1.63331 -0.00000 0.00000 0.11242
-0.00017 0.00003 0.11242 0.00000 -0.00000 -0.00590 0.00000 0.00000
0.00000 0.00000 0.00000 0.11243 0.00000 0.00000 -0.00590 0.00000
-0.00017 0.00003 -0.00000 0.00000 0.11242 0.00000 0.00000 -0.00590
Atom # 1 - Spin component 2
-2.05055 0.22830 0.00161 0.00000 0.00161 -0.00017 0.00000 -0.00017
0.22830 -0.01902 -0.00026 0.00000 -0.00026 0.00003 0.00000 0.00003
0.00161 -0.00026 -1.63331 0.00000 0.00002 0.11242 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63336 0.00000 0.00000 0.11243 0.00000
0.00161 -0.00026 0.00002 0.00000 -1.63331 -0.00000 0.00000 0.11242
-0.00017 0.00003 0.11242 0.00000 -0.00000 -0.00590 0.00000 0.00000
0.00000 0.00000 0.00000 0.11243 0.00000 0.00000 -0.00590 0.00000
-0.00017 0.00003 -0.00000 0.00000 0.11242 0.00000 0.00000 -0.00590
Atom # 8 - Spin component 1
-1.04036 2.45557 0.00001 0.00000 0.00001 -0.00011 0.00000 -0.00011
2.45557 -7.38008 -0.00007 0.00000 -0.00007 0.00039 0.00000 0.00039
0.00001 -0.00007 -0.33057 0.00000 0.00000 1.33641 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33642 0.00000
0.00001 -0.00007 0.00000 0.00000 -0.33057 -0.00000 0.00000 1.33641
-0.00011 0.00039 1.33641 0.00000 -0.00000 -6.50906 0.00000 0.00001
0.00000 0.00000 0.00000 1.33642 0.00000 0.00000 -6.50912 0.00000
-0.00011 0.00039 -0.00000 0.00000 1.33641 0.00001 0.00000 -6.50906
Atom # 8 - Spin component 2
-1.04036 2.45557 0.00001 0.00000 0.00001 -0.00011 0.00000 -0.00011
2.45557 -7.38008 -0.00007 0.00000 -0.00007 0.00039 0.00000 0.00039
0.00001 -0.00007 -0.33057 0.00000 0.00000 1.33641 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33642 0.00000
0.00001 -0.00007 0.00000 0.00000 -0.33057 -0.00000 0.00000 1.33641
-0.00011 0.00039 1.33641 0.00000 -0.00000 -6.50906 0.00000 0.00001
0.00000 0.00000 0.00000 1.33642 0.00000 0.00000 -6.50912 0.00000
-0.00011 0.00039 -0.00000 0.00000 1.33641 0.00001 0.00000 -6.50906
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00919 0.03862 -0.00006 0.00000 -0.00006 -0.00402 0.00000 -0.00402
0.03862 0.18713 -0.00286 0.00000 -0.00286 0.10319 0.00000 0.10319
-0.00006 -0.00286 1.00676 0.00000 -0.00002 0.03627 0.00000 0.00025
0.00000 0.00000 0.00000 1.00671 0.00000 0.00000 0.03508 0.00000
-0.00006 -0.00286 -0.00002 0.00000 1.00676 0.00025 0.00000 0.03627
-0.00402 0.10319 0.03627 0.00000 0.00025 0.26150 0.00000 0.02463
0.00000 0.00000 0.00000 0.03508 0.00000 0.00000 0.16017 0.00000
-0.00402 0.10319 0.00025 0.00000 0.03627 0.02463 0.00000 0.26150
Atom # 1 - Spin component 2
1.00919 0.03862 -0.00006 0.00000 -0.00006 -0.00402 0.00000 -0.00402
0.03862 0.18713 -0.00286 0.00000 -0.00286 0.10319 0.00000 0.10319
-0.00006 -0.00286 1.00676 0.00000 -0.00002 0.03627 0.00000 0.00025
0.00000 0.00000 0.00000 1.00671 0.00000 0.00000 0.03508 0.00000
-0.00006 -0.00286 -0.00002 0.00000 1.00676 0.00025 0.00000 0.03627
-0.00402 0.10319 0.03627 0.00000 0.00025 0.26150 0.00000 0.02463
0.00000 0.00000 0.00000 0.03508 0.00000 0.00000 0.16017 0.00000
-0.00402 0.10319 0.00025 0.00000 0.03627 0.02463 0.00000 0.26150
Atom # 8 - Spin component 1
0.97691 0.00381 -0.00432 0.00000 -0.00432 0.00000 0.00000 0.00000
0.00381 0.00008 0.00070 0.00000 0.00070 0.00000 0.00000 0.00000
-0.00432 0.00070 0.89108 0.00000 -0.00020 0.00404 0.00000 -0.00002
0.00000 0.00000 0.00000 0.89300 0.00000 0.00000 0.00398 0.00000
-0.00432 0.00070 -0.00020 0.00000 0.89108 -0.00002 0.00000 0.00404
0.00000 0.00000 0.00404 0.00000 -0.00002 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00398 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00002 0.00000 0.00404 -0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97691 0.00381 -0.00432 0.00000 -0.00432 0.00000 0.00000 0.00000
0.00381 0.00008 0.00070 0.00000 0.00070 0.00000 0.00000 0.00000
-0.00432 0.00070 0.89108 0.00000 -0.00020 0.00404 0.00000 -0.00002
0.00000 0.00000 0.00000 0.89300 0.00000 0.00000 0.00398 0.00000
-0.00432 0.00070 -0.00020 0.00000 0.89108 -0.00002 0.00000 0.00404
0.00000 0.00000 0.00404 0.00000 -0.00002 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00398 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00002 0.00000 0.00404 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.759E-18; max= 12.859E-16
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.000000000000
0.420000000000 0.080000000000 0.000000000000
0.080000000000 0.420000000000 0.000000000000
0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 1.6408E-01; max dE/dt= 3.9174E-01; dE/dt below (all hartree)
1 0.079495471539 0.079495471539 0.000000000000
2 -0.013010663915 0.013010663915 0.000000000000
3 0.013010663915 -0.013010663915 -0.000000000000
4 -0.079495471539 -0.079495471539 0.000000000000
5 -0.391737308837 0.391737308837 0.000000000000
6 0.391737308837 -0.391737308837 0.000000000000
7 0.039733682865 0.039733682865 0.000000000000
8 -0.039733682865 -0.039733682865 -0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 3.43965185583500 3.43965185583500
3 3.43965185583500 0.00000000000000 3.43965185583500
4 3.43965185583500 3.43965185583500 0.00000000000000
5 2.88930755890140 0.55034429693360 0.00000000000000
6 0.55034429693360 2.88930755890140 0.00000000000000
7 0.00000000000000 0.00000000000000 3.43965185583500
8 3.43965185583500 3.43965185583500 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.00611503627224 -0.00611503627224 -0.00000000000000
2 0.00100082030118 -0.00100082030118 -0.00000000000000
3 -0.00100082030118 0.00100082030118 0.00000000000000
4 0.00611503627224 0.00611503627224 -0.00000000000000
5 0.03013363914130 -0.03013363914130 -0.00000000000000
6 -0.03013363914130 0.03013363914130 -0.00000000000000
7 -0.00305643714346 -0.00305643714346 -0.00000000000000
8 0.00305643714346 0.00305643714346 0.00000000000000
frms,max,avg= 3.2570306E-03 6.1150363E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.31444778161367 -0.31444778161367 -0.00000000000000
2 0.05146424477113 -0.05146424477113 -0.00000000000000
3 -0.05146424477113 0.05146424477113 0.00000000000000
4 0.31444778161367 0.31444778161367 -0.00000000000000
5 1.54953389613546 -1.54953389613546 -0.00000000000000
6 -1.54953389613546 1.54953389613546 -0.00000000000000
7 -0.15716830393382 -0.15716830393382 -0.00000000000000
8 0.15716830393382 0.15716830393382 0.00000000000000
frms,max,avg= 1.6748323E-01 3.1444778E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.12995 Average Vxc (hartree)= -0.25357
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03468 -2.03468 -2.02893 -2.02893 -1.00227 -1.00227 -1.00223 -1.00222
-1.00217 -1.00216 -0.99696 -0.99690 -0.99671 -0.99669 -0.99645 -0.99645
-0.55798 -0.54889 -0.54704 -0.53434 -0.22771 -0.21743 -0.21041 -0.20853
-0.19303 -0.18428 -0.18085 -0.17974 -0.17197 -0.16699 -0.16658 -0.12995
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03468 -2.03468 -2.02893 -2.02893 -1.00227 -1.00227 -1.00223 -1.00222
-1.00217 -1.00216 -0.99696 -0.99690 -0.99671 -0.99669 -0.99645 -0.99645
-0.55798 -0.54889 -0.54704 -0.53434 -0.22771 -0.21743 -0.21041 -0.20853
-0.19303 -0.18428 -0.18085 -0.17974 -0.17197 -0.16699 -0.16658 -0.12995
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.99715421820398E+01
hartree : 8.68421381648706E+01
xc : -2.78295453326659E+01
Ewald energy : -1.10663082406488E+02
psp_core : 1.17964436789057E+01
local_psp : -1.86274342511041E+02
spherical_terms : -6.32551512079004E+01
total_energy : -2.39411997432279E+02
total_energy_eV : -6.51473176281907E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.90969546274781E+01
Ewald energy : -1.10663082406488E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.55409147089286E+01
spherical_terms : -5.90748743165869E+00
total_energy_dc : -2.39411995495647E+02
total_energy_dc_eV : -6.51473171012065E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.30534020E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.30534020E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.44825031E-05 sigma(2 1)= 2.38969424E-05
-Cartesian components of stress tensor (GPa) [Pressure= -7.7567E-01 GPa]
- sigma(1 1)= 6.78254389E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.78254389E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.19135053E+00 sigma(2 1)= 7.03072201E-01
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 2/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.42956025471 -2.394E+02 1.888E-06 2.681E+00 4.156E-03 4.156E-03
ETOT 2 -239.40774956335 2.181E-02 1.470E-10 4.552E-01 3.933E-03 8.089E-03
ETOT 3 -239.40816731094 -4.177E-04 9.713E-09 7.642E-02 1.034E-03 7.055E-03
ETOT 4 -239.40863733602 -4.700E-04 7.439E-10 2.964E-03 5.551E-04 6.500E-03
ETOT 5 -239.40867043071 -3.309E-05 4.192E-10 1.908E-04 2.999E-04 6.200E-03
ETOT 6 -239.40867760789 -7.177E-06 3.728E-11 4.072E-06 6.581E-05 6.134E-03
ETOT 7 -239.40867783607 -2.282E-07 1.218E-12 7.445E-07 3.753E-06 6.138E-03
ETOT 8 -239.40867790827 -7.220E-08 5.244E-13 5.192E-08 3.691E-06 6.142E-03
ETOT 9 -239.40867791227 -3.991E-09 1.796E-14 2.703E-09 6.442E-07 6.141E-03
ETOT 10 -239.40867791240 -1.373E-10 9.173E-16 1.212E-10 2.045E-07 6.141E-03
At SCF step 10, forces are converged :
for the second time, max diff in force= 2.045E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.28784654E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.28784654E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.47159898E-05 sigma(2 1)= 2.27019530E-05
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -1.373E-10, res2: 1.212E-10, residm: 9.173E-16, diffor: 2.045E-07, }
etotal : -2.39408678E+02
entropy : 0.00000000E+00
fermie : -1.30447029E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.28784654E-06, 2.27019530E-05, 0.00000000E+00, ]
- [ 2.27019530E-05, 3.28784654E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.47159898E-05, ]
pressure_GPa: -7.9723E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Na]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Na]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Na]
- [ 4.2000E-01, 8.0000E-02, 0.0000E+00, I]
- [ 8.0000E-02, 4.2000E-01, 0.0000E+00, I]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, I]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -6.14108728E-03, -6.14108728E-03, 1.94181146E-30, ]
- [ 9.97017156E-04, -9.97017156E-04, -0.00000000E+00, ]
- [ -9.97017156E-04, 9.97017156E-04, -0.00000000E+00, ]
- [ 6.14108728E-03, 6.14108728E-03, -1.94181146E-30, ]
- [ 2.95658940E-02, -2.95658940E-02, 6.21379667E-29, ]
- [ -2.95658940E-02, 2.95658940E-02, -6.21379667E-29, ]
- [ -3.05832448E-03, -3.05832448E-03, -0.00000000E+00, ]
- [ 3.05832448E-03, 3.05832448E-03, -0.00000000E+00, ]
force_length_stats: {min: 1.40999518E-03, max: 4.18124882E-02, mean: 1.40581041E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.806205 3.806215 7.612420 -0.000010
2 1.60199 3.803203 3.803203 7.606406 0.000000
3 1.60199 3.803203 3.803203 7.606406 0.000000
4 1.60199 3.806205 3.806215 7.612420 -0.000010
5 2.30022 2.008701 2.014898 4.023600 -0.006197
6 2.30022 2.008701 2.014898 4.023600 -0.006197
7 2.30022 1.994492 1.994756 3.989247 -0.000264
8 2.30022 1.994492 1.994756 3.989247 -0.000264
---------------------------------------------------------------------
Sum: 23.225202 23.238144 46.463346 -0.012942
Total magnetization (from the atomic spheres): -0.012942
Total magnetization (exact up - dn): -0.025000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.528288306453440
Compensation charge over fine fft grid = 11.528064292943752
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05057 0.22831 0.00160 0.00000 0.00160 -0.00017 0.00000 -0.00017
0.22831 -0.01902 -0.00026 0.00000 -0.00026 0.00003 0.00000 0.00003
0.00160 -0.00026 -1.63336 0.00000 0.00002 0.11243 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63340 0.00000 0.00000 0.11243 0.00000
0.00160 -0.00026 0.00002 0.00000 -1.63336 -0.00000 0.00000 0.11243
-0.00017 0.00003 0.11243 0.00000 -0.00000 -0.00590 0.00000 0.00000
0.00000 0.00000 0.00000 0.11243 0.00000 0.00000 -0.00591 0.00000
-0.00017 0.00003 -0.00000 0.00000 0.11243 0.00000 0.00000 -0.00590
Atom # 1 - Spin component 2
-2.05057 0.22831 0.00160 0.00000 0.00160 -0.00017 0.00000 -0.00017
0.22831 -0.01902 -0.00026 0.00000 -0.00026 0.00003 0.00000 0.00003
0.00160 -0.00026 -1.63336 0.00000 0.00002 0.11243 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63340 0.00000 0.00000 0.11243 0.00000
0.00160 -0.00026 0.00002 0.00000 -1.63336 -0.00000 0.00000 0.11243
-0.00017 0.00003 0.11243 0.00000 -0.00000 -0.00590 0.00000 0.00000
0.00000 0.00000 0.00000 0.11243 0.00000 0.00000 -0.00591 0.00000
-0.00017 0.00003 -0.00000 0.00000 0.11243 0.00000 0.00000 -0.00590
Atom # 8 - Spin component 1
-1.04048 2.45588 0.00001 0.00000 0.00001 -0.00011 0.00000 -0.00011
2.45588 -7.38091 -0.00007 0.00000 -0.00007 0.00039 0.00000 0.00039
0.00001 -0.00007 -0.33060 0.00000 0.00000 1.33653 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33060 0.00000 0.00000 1.33654 0.00000
0.00001 -0.00007 0.00000 0.00000 -0.33060 -0.00000 0.00000 1.33653
-0.00011 0.00039 1.33653 0.00000 -0.00000 -6.50961 0.00000 0.00001
0.00000 0.00000 0.00000 1.33654 0.00000 0.00000 -6.50966 0.00000
-0.00011 0.00039 -0.00000 0.00000 1.33653 0.00001 0.00000 -6.50961
Atom # 8 - Spin component 2
-1.04048 2.45588 0.00001 0.00000 0.00001 -0.00011 0.00000 -0.00011
2.45588 -7.38090 -0.00007 0.00000 -0.00007 0.00039 0.00000 0.00039
0.00001 -0.00007 -0.33060 0.00000 0.00000 1.33652 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33060 0.00000 0.00000 1.33653 0.00000
0.00001 -0.00007 0.00000 0.00000 -0.33060 -0.00000 0.00000 1.33652
-0.00011 0.00039 1.33652 0.00000 -0.00000 -6.50960 0.00000 0.00001
0.00000 0.00000 0.00000 1.33653 0.00000 0.00000 -6.50964 0.00000
-0.00011 0.00039 -0.00000 0.00000 1.33652 0.00001 0.00000 -6.50960
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00919 0.03862 -0.00006 0.00000 -0.00006 -0.00400 0.00000 -0.00400
0.03862 0.18667 -0.00285 0.00000 -0.00285 0.10324 0.00000 0.10324
-0.00006 -0.00285 1.00677 0.00000 -0.00002 0.03632 0.00000 0.00027
0.00000 0.00000 0.00000 1.00670 0.00000 0.00000 0.03496 0.00000
-0.00006 -0.00285 -0.00002 0.00000 1.00677 0.00027 0.00000 0.03632
-0.00400 0.10324 0.03632 0.00000 0.00027 0.26047 0.00000 0.02500
0.00000 0.00000 0.00000 0.03496 0.00000 0.00000 0.16034 0.00000
-0.00400 0.10324 0.00027 0.00000 0.03632 0.02500 0.00000 0.26047
Atom # 1 - Spin component 2
1.00919 0.03862 -0.00006 0.00000 -0.00006 -0.00400 0.00000 -0.00400
0.03862 0.18659 -0.00285 0.00000 -0.00285 0.10302 0.00000 0.10302
-0.00006 -0.00285 1.00677 0.00000 -0.00002 0.03631 0.00000 0.00028
0.00000 0.00000 0.00000 1.00670 0.00000 0.00000 0.03495 0.00000
-0.00006 -0.00285 -0.00002 0.00000 1.00677 0.00028 0.00000 0.03631
-0.00400 0.10302 0.03631 0.00000 0.00028 0.26077 0.00000 0.02469
0.00000 0.00000 0.00000 0.03495 0.00000 0.00000 0.16033 0.00000
-0.00400 0.10302 0.00028 0.00000 0.03631 0.02469 0.00000 0.26077
Atom # 8 - Spin component 1
0.97689 0.00381 -0.00433 0.00000 -0.00433 0.00000 0.00000 0.00000
0.00381 0.00008 0.00070 0.00000 0.00070 0.00000 0.00000 0.00000
-0.00433 0.00070 0.89091 0.00000 -0.00023 0.00404 0.00000 -0.00001
0.00000 0.00000 0.00000 0.89228 0.00000 0.00000 0.00398 0.00000
-0.00433 0.00070 -0.00023 0.00000 0.89091 -0.00001 0.00000 0.00404
0.00000 0.00000 0.00404 0.00000 -0.00001 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00398 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00404 -0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97690 0.00381 -0.00431 0.00000 -0.00431 0.00000 0.00000 0.00000
0.00381 0.00008 0.00070 0.00000 0.00070 0.00000 0.00000 0.00000
-0.00431 0.00070 0.89101 0.00000 -0.00021 0.00404 0.00000 -0.00001
0.00000 0.00000 0.00000 0.89265 0.00000 0.00000 0.00398 0.00000
-0.00431 0.00070 -0.00021 0.00000 0.89101 -0.00001 0.00000 0.00404
0.00000 0.00000 0.00404 0.00000 -0.00001 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00398 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00404 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 21.489E-18; max= 91.731E-17
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.000000000000
0.420000000000 0.080000000000 0.000000000000
0.080000000000 0.420000000000 0.000000000000
0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 1.6117E-01; max dE/dt= 3.8436E-01; dE/dt below (all hartree)
1 0.079834134704 0.079834134704 -0.000000000000
2 -0.012961223022 0.012961223022 0.000000000000
3 0.012961223022 -0.012961223022 0.000000000000
4 -0.079834134704 -0.079834134704 0.000000000000
5 -0.384356621370 0.384356621370 -0.000000000000
6 0.384356621370 -0.384356621370 0.000000000000
7 0.039758218175 0.039758218175 0.000000000000
8 -0.039758218175 -0.039758218175 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 3.43965185583500 3.43965185583500
3 3.43965185583500 0.00000000000000 3.43965185583500
4 3.43965185583500 3.43965185583500 0.00000000000000
5 2.88930755890140 0.55034429693360 0.00000000000000
6 0.55034429693360 2.88930755890140 0.00000000000000
7 0.00000000000000 0.00000000000000 3.43965185583500
8 3.43965185583500 3.43965185583500 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.00614108728493 -0.00614108728493 0.00000000000000
2 0.00099701715558 -0.00099701715558 -0.00000000000000
3 -0.00099701715558 0.00099701715558 -0.00000000000000
4 0.00614108728493 0.00614108728493 -0.00000000000000
5 0.02956589395151 -0.02956589395151 0.00000000000000
6 -0.02956589395151 0.02956589395151 -0.00000000000000
7 -0.00305832447502 -0.00305832447502 -0.00000000000000
8 0.00305832447502 0.00305832447502 -0.00000000000000
frms,max,avg= 3.2680387E-03 6.1410873E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.31578737843454 -0.31578737843454 0.00000000000000
2 0.05126867917781 -0.05126867917781 -0.00000000000000
3 -0.05126867917781 0.05126867917781 -0.00000000000000
4 0.31578737843454 0.31578737843454 -0.00000000000000
5 1.52033926710935 -1.52033926710935 0.00000000000000
6 -1.52033926710935 1.52033926710935 -0.00000000000000
7 -0.15726535441694 -0.15726535441694 -0.00000000000000
8 0.15726535441694 0.15726535441694 -0.00000000000000
frms,max,avg= 1.6804929E-01 3.1578738E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.13045 Average Vxc (hartree)= -0.25344
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03424 -2.03424 -2.02902 -2.02901 -1.00185 -1.00185 -1.00178 -1.00177
-1.00172 -1.00171 -0.99706 -0.99700 -0.99680 -0.99678 -0.99652 -0.99651
-0.55853 -0.54853 -0.54667 -0.53497 -0.22816 -0.21750 -0.21008 -0.20871
-0.19264 -0.18395 -0.18108 -0.17959 -0.17188 -0.16697 -0.16673 -0.13045
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03424 -2.03424 -2.02902 -2.02901 -1.00185 -1.00185 -1.00178 -1.00177
-1.00172 -1.00171 -0.99706 -0.99700 -0.99680 -0.99678 -0.99652 -0.99652
-0.55876 -0.54855 -0.54669 -0.53522 -0.22852 -0.21759 -0.21010 -0.20881
-0.19265 -0.18398 -0.18117 -0.17963 -0.17193 -0.16704 -0.16681 -0.13098
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.99642512197722E+01
hartree : 8.68424275426223E+01
xc : -2.78218165954094E+01
Ewald energy : -1.10663082406488E+02
psp_core : 1.17964436789057E+01
local_psp : -1.86273492779082E+02
spherical_terms : -6.32534110949893E+01
total_energy : -2.39408680434669E+02
total_energy_eV : -6.51464150272384E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.90913734550198E+01
Ewald energy : -1.10663082406488E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.55434677784729E+01
spherical_terms : -5.90719795132763E+00
total_energy_dc : -2.39408677912402E+02
total_energy_dc_eV : -6.51464143408949E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.28784654E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.28784654E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.47159898E-05 sigma(2 1)= 2.27019530E-05
-Cartesian components of stress tensor (GPa) [Pressure= -7.9723E-01 GPa]
- sigma(1 1)= 9.67317686E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.67317686E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.19821994E+00 sigma(2 1)= 6.67914405E-01
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 3/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.42555235407 -2.394E+02 1.888E-06 2.622E+00 4.235E-03 4.235E-03
ETOT 2 -239.40440373181 2.115E-02 1.394E-10 4.469E-01 3.869E-03 8.104E-03
ETOT 3 -239.40484209081 -4.384E-04 8.799E-09 7.490E-02 1.022E-03 7.083E-03
ETOT 4 -239.40530802835 -4.659E-04 7.226E-10 2.920E-03 5.584E-04 6.524E-03
ETOT 5 -239.40534153931 -3.351E-05 4.106E-10 1.878E-04 2.983E-04 6.226E-03
ETOT 6 -239.40534870344 -7.164E-06 3.894E-11 4.148E-06 6.498E-05 6.161E-03
ETOT 7 -239.40534893717 -2.337E-07 1.390E-12 7.517E-07 3.780E-06 6.165E-03
ETOT 8 -239.40534901065 -7.349E-08 5.154E-13 5.121E-08 3.790E-06 6.168E-03
ETOT 9 -239.40534901451 -3.857E-09 2.109E-14 2.757E-09 6.719E-07 6.168E-03
ETOT 10 -239.40534901464 -1.344E-10 7.402E-16 1.331E-10 2.176E-07 6.168E-03
At SCF step 10, forces are converged :
for the second time, max diff in force= 2.176E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.27179161E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.27179161E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.49598107E-05 sigma(2 1)= 2.15062120E-05
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -1.344E-10, res2: 1.331E-10, residm: 7.402E-16, diffor: 2.176E-07, }
etotal : -2.39405349E+02
entropy : 0.00000000E+00
fermie : -1.30942552E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.27179161E-06, 2.15062120E-05, 0.00000000E+00, ]
- [ 2.15062120E-05, 4.27179161E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.49598107E-05, ]
pressure_GPa: -8.1892E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Na]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Na]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Na]
- [ 4.2000E-01, 8.0000E-02, 0.0000E+00, I]
- [ 8.0000E-02, 4.2000E-01, 0.0000E+00, I]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, I]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -6.16790437E-03, -6.16790437E-03, -0.00000000E+00, ]
- [ 9.93012820E-04, -9.93012820E-04, -0.00000000E+00, ]
- [ -9.93012820E-04, 9.93012820E-04, -0.00000000E+00, ]
- [ 6.16790437E-03, 6.16790437E-03, -0.00000000E+00, ]
- [ 2.89975095E-02, -2.89975095E-02, -6.21379667E-29, ]
- [ -2.89975095E-02, 2.89975095E-02, 6.21379667E-29, ]
- [ -3.05994469E-03, -3.05994469E-03, 6.21379667E-29, ]
- [ 3.05994469E-03, 3.05994469E-03, -6.21379667E-29, ]
force_length_stats: {min: 1.40433220E-03, max: 4.10086713E-02, mean: 1.38657882E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.806169 3.806189 7.612359 -0.000020
2 1.60199 3.803178 3.803177 7.606356 0.000001
3 1.60199 3.803178 3.803177 7.606356 0.000001
4 1.60199 3.806169 3.806189 7.612359 -0.000020
5 2.30022 2.004662 2.017066 4.021729 -0.012404
6 2.30022 2.004662 2.017066 4.021729 -0.012404
7 2.30022 1.993968 1.994507 3.988474 -0.000539
8 2.30022 1.993968 1.994507 3.988474 -0.000539
---------------------------------------------------------------------
Sum: 23.215955 23.241880 46.457835 -0.025925
Total magnetization (from the atomic spheres): -0.025925
Total magnetization (exact up - dn): -0.050000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.528246504305612
Compensation charge over fine fft grid = 11.528022957392322
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05060 0.22831 0.00160 0.00000 0.00160 -0.00017 0.00000 -0.00017
0.22831 -0.01902 -0.00026 0.00000 -0.00026 0.00003 0.00000 0.00003
0.00160 -0.00026 -1.63340 0.00000 0.00002 0.11243 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63344 0.00000 0.00000 0.11244 0.00000
0.00160 -0.00026 0.00002 0.00000 -1.63340 -0.00000 0.00000 0.11243
-0.00017 0.00003 0.11243 0.00000 -0.00000 -0.00591 0.00000 0.00000
0.00000 0.00000 0.00000 0.11244 0.00000 0.00000 -0.00591 0.00000
-0.00017 0.00003 -0.00000 0.00000 0.11243 0.00000 0.00000 -0.00591
Atom # 1 - Spin component 2
-2.05060 0.22831 0.00160 0.00000 0.00160 -0.00017 0.00000 -0.00017
0.22831 -0.01902 -0.00026 0.00000 -0.00026 0.00003 0.00000 0.00003
0.00160 -0.00026 -1.63341 0.00000 0.00002 0.11243 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63344 0.00000 0.00000 0.11244 0.00000
0.00160 -0.00026 0.00002 0.00000 -1.63341 -0.00000 0.00000 0.11243
-0.00017 0.00003 0.11243 0.00000 -0.00000 -0.00591 0.00000 0.00000
0.00000 0.00000 0.00000 0.11244 0.00000 0.00000 -0.00591 0.00000
-0.00017 0.00003 -0.00000 0.00000 0.11243 0.00000 0.00000 -0.00591
Atom # 8 - Spin component 1
-1.04059 2.45619 0.00001 0.00000 0.00001 -0.00011 0.00000 -0.00011
2.45619 -7.38173 -0.00007 0.00000 -0.00007 0.00039 0.00000 0.00039
0.00001 -0.00007 -0.33062 0.00000 0.00000 1.33664 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33062 0.00000 0.00000 1.33665 0.00000
0.00001 -0.00007 0.00000 0.00000 -0.33062 -0.00000 0.00000 1.33664
-0.00011 0.00039 1.33664 0.00000 -0.00000 -6.51016 0.00000 0.00002
0.00000 0.00000 0.00000 1.33665 0.00000 0.00000 -6.51019 0.00000
-0.00011 0.00039 -0.00000 0.00000 1.33664 0.00002 0.00000 -6.51016
Atom # 8 - Spin component 2
-1.04059 2.45618 0.00001 0.00000 0.00001 -0.00011 0.00000 -0.00011
2.45618 -7.38172 -0.00007 0.00000 -0.00007 0.00040 0.00000 0.00040
0.00001 -0.00007 -0.33062 0.00000 0.00000 1.33664 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33062 0.00000 0.00000 1.33664 0.00000
0.00001 -0.00007 0.00000 0.00000 -0.33062 -0.00000 0.00000 1.33664
-0.00011 0.00040 1.33664 0.00000 -0.00000 -6.51014 0.00000 0.00002
0.00000 0.00000 0.00000 1.33664 0.00000 0.00000 -6.51016 0.00000
-0.00011 0.00040 -0.00000 0.00000 1.33664 0.00002 0.00000 -6.51014
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00919 0.03862 -0.00006 0.00000 -0.00006 -0.00397 0.00000 -0.00397
0.03862 0.18621 -0.00284 0.00000 -0.00284 0.10329 0.00000 0.10329
-0.00006 -0.00284 1.00677 0.00000 -0.00001 0.03638 0.00000 0.00030
0.00000 0.00000 0.00000 1.00669 0.00000 0.00000 0.03484 0.00000
-0.00006 -0.00284 -0.00001 0.00000 1.00677 0.00030 0.00000 0.03638
-0.00397 0.10329 0.03638 0.00000 0.00030 0.25945 0.00000 0.02537
0.00000 0.00000 0.00000 0.03484 0.00000 0.00000 0.16050 0.00000
-0.00397 0.10329 0.00030 0.00000 0.03638 0.02537 0.00000 0.25945
Atom # 1 - Spin component 2
1.00919 0.03862 -0.00006 0.00000 -0.00006 -0.00397 0.00000 -0.00397
0.03862 0.18606 -0.00283 0.00000 -0.00283 0.10285 0.00000 0.10285
-0.00006 -0.00283 1.00677 0.00000 -0.00001 0.03635 0.00000 0.00031
0.00000 0.00000 0.00000 1.00669 0.00000 0.00000 0.03483 0.00000
-0.00006 -0.00283 -0.00001 0.00000 1.00677 0.00031 0.00000 0.03635
-0.00397 0.10285 0.03635 0.00000 0.00031 0.26005 0.00000 0.02476
0.00000 0.00000 0.00000 0.03483 0.00000 0.00000 0.16048 0.00000
-0.00397 0.10285 0.00031 0.00000 0.03635 0.02476 0.00000 0.26005
Atom # 8 - Spin component 1
0.97688 0.00381 -0.00434 0.00000 -0.00434 0.00000 0.00000 0.00000
0.00381 0.00008 0.00070 0.00000 0.00070 0.00000 0.00000 0.00000
-0.00434 0.00070 0.89074 0.00000 -0.00025 0.00403 0.00000 -0.00001
0.00000 0.00000 0.00000 0.89156 0.00000 0.00000 0.00398 0.00000
-0.00434 0.00070 -0.00025 0.00000 0.89074 -0.00001 0.00000 0.00403
0.00000 0.00000 0.00403 0.00000 -0.00001 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00398 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00403 -0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97689 0.00382 -0.00430 0.00000 -0.00430 0.00000 0.00000 0.00000
0.00382 0.00008 0.00069 0.00000 0.00069 0.00000 0.00000 0.00000
-0.00430 0.00069 0.89094 0.00000 -0.00023 0.00404 0.00000 -0.00001
0.00000 0.00000 0.00000 0.89229 0.00000 0.00000 0.00399 0.00000
-0.00430 0.00069 -0.00023 0.00000 0.89094 -0.00001 0.00000 0.00404
0.00000 0.00000 0.00404 0.00000 -0.00001 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00399 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00404 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.849E-18; max= 74.024E-17
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.000000000000
0.420000000000 0.080000000000 0.000000000000
0.080000000000 0.420000000000 0.000000000000
0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 1.5826E-01; max dE/dt= 3.7697E-01; dE/dt below (all hartree)
1 0.080182756842 0.080182756842 0.000000000000
2 -0.012909166664 0.012909166664 0.000000000000
3 0.012909166664 -0.012909166664 0.000000000000
4 -0.080182756842 -0.080182756842 0.000000000000
5 -0.376967624110 0.376967624110 0.000000000000
6 0.376967624110 -0.376967624110 -0.000000000000
7 0.039779280920 0.039779280920 -0.000000000000
8 -0.039779280920 -0.039779280920 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 3.43965185583500 3.43965185583500
3 3.43965185583500 0.00000000000000 3.43965185583500
4 3.43965185583500 3.43965185583500 0.00000000000000
5 2.88930755890140 0.55034429693360 0.00000000000000
6 0.55034429693360 2.88930755890140 0.00000000000000
7 0.00000000000000 0.00000000000000 3.43965185583500
8 3.43965185583500 3.43965185583500 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.00616790437243 -0.00616790437243 -0.00000000000000
2 0.00099301282028 -0.00099301282028 -0.00000000000000
3 -0.00099301282028 0.00099301282028 -0.00000000000000
4 0.00616790437243 0.00616790437243 -0.00000000000000
5 0.02899750954693 -0.02899750954693 -0.00000000000000
6 -0.02899750954693 0.02899750954693 0.00000000000000
7 -0.00305994468619 -0.00305994468619 0.00000000000000
8 0.00305994468619 0.00305994468619 -0.00000000000000
frms,max,avg= 3.2793082E-03 6.1679044E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.31716636840247 -0.31716636840247 -0.00000000000000
2 0.05106276799516 -0.05106276799516 -0.00000000000000
3 -0.05106276799516 0.05106276799516 -0.00000000000000
4 0.31716636840247 0.31716636840247 -0.00000000000000
5 1.49111176833912 -1.49111176833912 -0.00000000000000
6 -1.49111176833912 1.49111176833912 0.00000000000000
7 -0.15734866901772 -0.15734866901772 0.00000000000000
8 0.15734866901772 0.15734866901772 -0.00000000000000
frms,max,avg= 1.6862879E-01 3.1716637E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.13094 Average Vxc (hartree)= -0.25331
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03380 -2.03380 -2.02910 -2.02909 -1.00143 -1.00143 -1.00133 -1.00133
-1.00128 -1.00126 -0.99717 -0.99710 -0.99689 -0.99687 -0.99658 -0.99658
-0.55908 -0.54815 -0.54628 -0.53560 -0.22862 -0.21759 -0.20976 -0.20890
-0.19226 -0.18361 -0.18134 -0.17942 -0.17179 -0.16695 -0.16684 -0.13094
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03380 -2.03380 -2.02910 -2.02910 -1.00143 -1.00143 -1.00133 -1.00133
-1.00128 -1.00126 -0.99717 -0.99710 -0.99689 -0.99687 -0.99658 -0.99658
-0.55956 -0.54819 -0.54632 -0.53611 -0.22936 -0.21776 -0.20980 -0.20911
-0.19228 -0.18369 -0.18154 -0.17951 -0.17190 -0.16708 -0.16701 -0.13202
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.99569411909531E+01
hartree : 8.68426978442418E+01
xc : -2.78140881680222E+01
Ewald energy : -1.10663082406488E+02
psp_core : 1.17964436789057E+01
local_psp : -1.86272599042298E+02
spherical_terms : -6.32516656004723E+01
total_energy : -2.39405352503179E+02
total_energy_eV : -6.51455094510262E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.90858008753383E+01
Ewald energy : -1.10663082406488E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.55460008687342E+01
spherical_terms : -5.90690854298763E+00
total_energy_dc : -2.39405349014642E+02
total_energy_dc_eV : -6.51455085017470E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.27179161E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.27179161E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.49598107E-05 sigma(2 1)= 2.15062120E-05
-Cartesian components of stress tensor (GPa) [Pressure= -8.1892E-01 GPa]
- sigma(1 1)= 1.25680427E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.25680427E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.20539340E+00 sigma(2 1)= 6.32734495E-01
------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES:
Moving images of the cell...
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 1, }
comment : Linear combination of ground state results
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -2.39279518E+02
entropy : 0.00000000E+00
fermie : -1.49753918E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.15768192E-05, -2.38876024E-05, 0.00000000E+00, ]
- [ -2.38876024E-05, 4.15768192E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.36152803E-05, ]
pressure_GPa: -1.6355E+00
cartesian_forces: # hartree/bohr
- [ -7.14175528E-03, -7.14175528E-03, 1.55344917E-28, ]
- [ 8.52718271E-04, -8.52718271E-04, 2.29133752E-28, ]
- [ -8.52718271E-04, 8.52718271E-04, -2.29133752E-28, ]
- [ 7.14175528E-03, 7.14175528E-03, -1.55344917E-28, ]
- [ 7.43661585E-03, -7.43661585E-03, 6.21379667E-27, ]
- [ -7.43661585E-03, 7.43661585E-03, -6.21379667E-27, ]
- [ -3.13727281E-03, -3.13727281E-03, 2.42338070E-27, ]
- [ 3.13727281E-03, 3.13727281E-03, -2.42338070E-27, ]
force_length_stats: {min: 1.20592574E-03, max: 1.05169630E-02, mean: 6.56490742E-03, }
...
================================================================================
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - TIME STEP 2
================================================================================
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 1/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 2, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.41213461860 -2.394E+02 2.774E-06 2.145E-04 6.145E-03 6.145E-03
ETOT 2 -239.41221197672 -7.736E-05 9.223E-12 6.294E-05 1.165E-04 6.093E-03
ETOT 3 -239.41221230669 -3.300E-07 2.035E-12 6.385E-06 3.454E-05 6.128E-03
ETOT 4 -239.41221238266 -7.597E-08 8.530E-14 2.531E-07 2.605E-05 6.154E-03
ETOT 5 -239.41221239005 -7.393E-09 9.609E-15 2.980E-08 3.860E-06 6.158E-03
ETOT 6 -239.41221239115 -1.103E-09 1.236E-14 3.852E-09 5.166E-07 6.158E-03
ETOT 7 -239.41221239139 -2.353E-10 1.114E-15 2.435E-10 1.342E-07 6.158E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 1.342E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.22210259E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.22210259E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.46596148E-05 sigma(2 1)= 2.40244790E-05
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 2, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -2.353E-10, res2: 2.435E-10, residm: 1.114E-15, diffor: 1.342E-07, }
etotal : -2.39412212E+02
entropy : 0.00000000E+00
fermie : -1.29912375E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.22210259E-06, 2.40244790E-05, 0.00000000E+00, ]
- [ 2.40244790E-05, 3.22210259E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.46596148E-05, ]
pressure_GPa: -7.9539E-01
xred :
- [ -5.4937E-04, -5.4937E-04, 1.1950E-29, Na]
- [ 6.5594E-05, 4.9993E-01, 5.0000E-01, Na]
- [ 4.9993E-01, 6.5594E-05, 5.0000E-01, Na]
- [ 5.0055E-01, 5.0055E-01, -1.1950E-29, Na]
- [ 4.2000E-01, 8.0000E-02, 0.0000E+00, I]
- [ 8.0000E-02, 4.2000E-01, 0.0000E+00, I]
- [ -2.4133E-04, -2.4133E-04, 5.0000E-01, I]
- [ 5.0024E-01, 5.0024E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -6.15760728E-03, -6.15760728E-03, -0.00000000E+00, ]
- [ 1.01324410E-03, -1.01324410E-03, 3.10689833E-29, ]
- [ -1.01324410E-03, 1.01324410E-03, -3.10689833E-29, ]
- [ 6.15760728E-03, 6.15760728E-03, -0.00000000E+00, ]
- [ 2.99974042E-02, -2.99974042E-02, 2.48551867E-28, ]
- [ -2.99974042E-02, 2.99974042E-02, -2.48551867E-28, ]
- [ -3.03714094E-03, -3.03714094E-03, -1.98841493E-27, ]
- [ 3.03714094E-03, 3.03714094E-03, 1.98841493E-27, ]
force_length_stats: {min: 1.43294355E-03, max: 4.24227358E-02, mean: 1.42147543E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.806113 3.806113 7.612225 0.000000
2 1.60199 3.803229 3.803229 7.606458 0.000000
3 1.60199 3.803229 3.803229 7.606458 0.000000
4 1.60199 3.806113 3.806113 7.612225 0.000000
5 2.30022 2.012495 2.012495 4.024991 0.000000
6 2.30022 2.012495 2.012495 4.024991 0.000000
7 2.30022 1.993286 1.993286 3.986573 -0.000000
8 2.30022 1.993286 1.993286 3.986573 -0.000000
---------------------------------------------------------------------
Sum: 23.230247 23.230247 46.460495 0.000000
Total magnetization (from the atomic spheres): 0.000000
Total magnetization (exact up - dn): -0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.528251731015773
Compensation charge over fine fft grid = 11.528036417854112
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05059 0.22831 0.00160 0.00000 0.00160 -0.00017 0.00000 -0.00017
0.22831 -0.01902 -0.00026 0.00000 -0.00026 0.00003 0.00000 0.00003
0.00160 -0.00026 -1.63337 0.00000 0.00002 0.11243 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63342 0.00000 0.00000 0.11243 0.00000
0.00160 -0.00026 0.00002 0.00000 -1.63337 -0.00000 0.00000 0.11243
-0.00017 0.00003 0.11243 0.00000 -0.00000 -0.00590 0.00000 0.00000
0.00000 0.00000 0.00000 0.11243 0.00000 0.00000 -0.00591 0.00000
-0.00017 0.00003 -0.00000 0.00000 0.11243 0.00000 0.00000 -0.00590
Atom # 1 - Spin component 2
-2.05059 0.22831 0.00160 0.00000 0.00160 -0.00017 0.00000 -0.00017
0.22831 -0.01902 -0.00026 0.00000 -0.00026 0.00003 0.00000 0.00003
0.00160 -0.00026 -1.63337 0.00000 0.00002 0.11243 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63342 0.00000 0.00000 0.11243 0.00000
0.00160 -0.00026 0.00002 0.00000 -1.63337 -0.00000 0.00000 0.11243
-0.00017 0.00003 0.11243 0.00000 -0.00000 -0.00590 0.00000 0.00000
0.00000 0.00000 0.00000 0.11243 0.00000 0.00000 -0.00591 0.00000
-0.00017 0.00003 -0.00000 0.00000 0.11243 0.00000 0.00000 -0.00590
Atom # 8 - Spin component 1
-1.04036 2.45557 0.00001 0.00000 0.00001 -0.00011 0.00000 -0.00011
2.45557 -7.38007 -0.00007 0.00000 -0.00007 0.00039 0.00000 0.00039
0.00001 -0.00007 -0.33057 0.00000 0.00000 1.33641 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33642 0.00000
0.00001 -0.00007 0.00000 0.00000 -0.33057 -0.00000 0.00000 1.33641
-0.00011 0.00039 1.33641 0.00000 -0.00000 -6.50905 0.00000 0.00001
0.00000 0.00000 0.00000 1.33642 0.00000 0.00000 -6.50911 0.00000
-0.00011 0.00039 -0.00000 0.00000 1.33641 0.00001 0.00000 -6.50905
Atom # 8 - Spin component 2
-1.04036 2.45557 0.00001 0.00000 0.00001 -0.00011 0.00000 -0.00011
2.45557 -7.38007 -0.00007 0.00000 -0.00007 0.00039 0.00000 0.00039
0.00001 -0.00007 -0.33057 0.00000 0.00000 1.33641 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33642 0.00000
0.00001 -0.00007 0.00000 0.00000 -0.33057 -0.00000 0.00000 1.33641
-0.00011 0.00039 1.33641 0.00000 -0.00000 -6.50905 0.00000 0.00001
0.00000 0.00000 0.00000 1.33642 0.00000 0.00000 -6.50911 0.00000
-0.00011 0.00039 -0.00000 0.00000 1.33641 0.00001 0.00000 -6.50905
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00919 0.03861 -0.00006 0.00000 -0.00006 -0.00402 0.00000 -0.00402
0.03861 0.18615 -0.00286 0.00000 -0.00286 0.10194 0.00000 0.10194
-0.00006 -0.00286 1.00676 0.00000 -0.00002 0.03615 0.00000 0.00023
0.00000 0.00000 0.00000 1.00670 0.00000 0.00000 0.03498 0.00000
-0.00006 -0.00286 -0.00002 0.00000 1.00676 0.00023 0.00000 0.03615
-0.00402 0.10194 0.03615 0.00000 0.00023 0.25907 0.00000 0.02475
0.00000 0.00000 0.00000 0.03498 0.00000 0.00000 0.15991 0.00000
-0.00402 0.10194 0.00023 0.00000 0.03615 0.02475 0.00000 0.25907
Atom # 1 - Spin component 2
1.00919 0.03861 -0.00006 0.00000 -0.00006 -0.00402 0.00000 -0.00402
0.03861 0.18615 -0.00286 0.00000 -0.00286 0.10194 0.00000 0.10194
-0.00006 -0.00286 1.00676 0.00000 -0.00002 0.03615 0.00000 0.00023
0.00000 0.00000 0.00000 1.00670 0.00000 0.00000 0.03498 0.00000
-0.00006 -0.00286 -0.00002 0.00000 1.00676 0.00023 0.00000 0.03615
-0.00402 0.10194 0.03615 0.00000 0.00023 0.25907 0.00000 0.02475
0.00000 0.00000 0.00000 0.03498 0.00000 0.00000 0.15991 0.00000
-0.00402 0.10194 0.00023 0.00000 0.03615 0.02475 0.00000 0.25907
Atom # 8 - Spin component 1
0.97691 0.00381 -0.00432 0.00000 -0.00432 0.00000 0.00000 0.00000
0.00381 0.00008 0.00070 0.00000 0.00070 0.00000 0.00000 0.00000
-0.00432 0.00070 0.89110 0.00000 -0.00019 0.00404 0.00000 -0.00002
0.00000 0.00000 0.00000 0.89296 0.00000 0.00000 0.00398 0.00000
-0.00432 0.00070 -0.00019 0.00000 0.89110 -0.00002 0.00000 0.00404
0.00000 0.00000 0.00404 0.00000 -0.00002 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00398 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00002 0.00000 0.00404 -0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97691 0.00381 -0.00432 0.00000 -0.00432 0.00000 0.00000 0.00000
0.00381 0.00008 0.00070 0.00000 0.00070 0.00000 0.00000 0.00000
-0.00432 0.00070 0.89110 0.00000 -0.00019 0.00404 0.00000 -0.00002
0.00000 0.00000 0.00000 0.89296 0.00000 0.00000 0.00398 0.00000
-0.00432 0.00070 -0.00019 0.00000 0.89110 -0.00002 0.00000 0.00404
0.00000 0.00000 0.00404 0.00000 -0.00002 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00398 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00002 0.00000 0.00404 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.656E-18; max= 11.143E-16
reduced coordinates (array xred) for 8 atoms
-0.000549365791 -0.000549365791 0.000000000000
0.000065593713 0.499934406287 0.500000000000
0.499934406287 0.000065593713 0.500000000000
0.500549365791 0.500549365791 -0.000000000000
0.420000000000 0.080000000000 0.000000000000
0.080000000000 0.420000000000 0.000000000000
-0.000241328678 -0.000241328678 0.500000000000
0.500241328678 0.500241328678 0.500000000000
rms dE/dt= 1.6341E-01; max dE/dt= 3.8997E-01; dE/dt below (all hartree)
1 0.080048894641 0.080048894641 0.000000000000
2 -0.013172173301 0.013172173301 -0.000000000000
3 0.013172173301 -0.013172173301 0.000000000000
4 -0.080048894641 -0.080048894641 0.000000000000
5 -0.389966254224 0.389966254224 -0.000000000000
6 0.389966254224 -0.389966254224 0.000000000000
7 0.039482832249 0.039482832249 0.000000000000
8 -0.039482832249 -0.039482832249 -0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.00377925412551 -0.00377925412551 0.00000000000000
2 0.00045123907444 3.43920061676056 3.43965185583500
3 3.43920061676056 0.00045123907444 3.43965185583500
4 3.44343110996051 3.44343110996051 -0.00000000000000
5 2.88930755890140 0.55034429693360 0.00000000000000
6 0.55034429693360 2.88930755890140 0.00000000000000
7 -0.00166017327043 -0.00166017327043 3.43965185583500
8 3.44131202910543 3.44131202910543 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.00615760728009 -0.00615760728009 -0.00000000000000
2 0.00101324410006 -0.00101324410006 0.00000000000000
3 -0.00101324410006 0.00101324410006 -0.00000000000000
4 0.00615760728009 0.00615760728009 -0.00000000000000
5 0.02999740417111 -0.02999740417111 0.00000000000000
6 -0.02999740417111 0.02999740417111 -0.00000000000000
7 -0.00303714094219 -0.00303714094219 -0.00000000000000
8 0.00303714094219 0.00303714094219 0.00000000000000
frms,max,avg= 3.2716634E-03 6.1576073E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.31663687066971 -0.31663687066971 -0.00000000000000
2 0.05210310214233 -0.05210310214233 0.00000000000000
3 -0.05210310214233 0.05210310214233 -0.00000000000000
4 0.31663687066971 0.31663687066971 -0.00000000000000
5 1.54252841288933 -1.54252841288933 0.00000000000000
6 -1.54252841288933 1.54252841288933 -0.00000000000000
7 -0.15617605345319 -0.15617605345319 -0.00000000000000
8 0.15617605345319 0.15617605345319 0.00000000000000
frms,max,avg= 1.6823568E-01 3.1663687E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.12991 Average Vxc (hartree)= -0.25360
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03466 -2.03465 -2.02905 -2.02905 -1.00225 -1.00225 -1.00221 -1.00220
-1.00214 -1.00213 -0.99706 -0.99700 -0.99682 -0.99680 -0.99657 -0.99657
-0.55791 -0.54890 -0.54705 -0.53428 -0.22765 -0.21737 -0.21040 -0.20845
-0.19307 -0.18426 -0.18077 -0.17976 -0.17195 -0.16698 -0.16657 -0.12991
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03466 -2.03465 -2.02905 -2.02905 -1.00225 -1.00225 -1.00221 -1.00220
-1.00214 -1.00213 -0.99706 -0.99700 -0.99682 -0.99680 -0.99657 -0.99657
-0.55791 -0.54890 -0.54705 -0.53428 -0.22765 -0.21737 -0.21040 -0.20845
-0.19307 -0.18426 -0.18077 -0.17976 -0.17195 -0.16698 -0.16657 -0.12991
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 2, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.99699082888807E+01
hartree : 8.68005773838415E+01
xc : -2.78288725537430E+01
Ewald energy : -1.10704220846828E+02
psp_core : 1.17964436789057E+01
local_psp : -1.86191184425046E+02
spherical_terms : -6.32548663606060E+01
total_energy : -2.39412214834596E+02
total_energy_eV : -6.51473767863697E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 2, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.90975086009607E+01
Ewald energy : -1.10704220846828E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.54995558505879E+01
spherical_terms : -5.90737077191809E+00
total_energy_dc : -2.39412212391389E+02
total_energy_dc_eV : -6.51473761215394E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.22210259E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.22210259E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.46596148E-05 sigma(2 1)= 2.40244790E-05
-Cartesian components of stress tensor (GPa) [Pressure= -7.9539E-01 GPa]
- sigma(1 1)= 9.47975152E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.47975152E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.19656133E+00 sigma(2 1)= 7.06824456E-01
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 2/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 2, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.40881840594 -2.394E+02 2.732E-06 2.136E-04 6.168E-03 6.168E-03
ETOT 2 -239.40889512819 -7.672E-05 8.903E-12 6.222E-05 1.171E-04 6.119E-03
ETOT 3 -239.40889546840 -3.402E-07 1.959E-12 6.311E-06 3.447E-05 6.153E-03
ETOT 4 -239.40889554505 -7.665E-08 8.382E-14 2.507E-07 2.609E-05 6.179E-03
ETOT 5 -239.40889555249 -7.436E-09 9.978E-15 2.930E-08 3.813E-06 6.183E-03
ETOT 6 -239.40889555361 -1.116E-09 1.186E-14 3.816E-09 5.099E-07 6.183E-03
ETOT 7 -239.40889555384 -2.350E-10 1.124E-15 2.412E-10 1.311E-07 6.183E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 1.311E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.20348152E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.20348152E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.48943002E-05 sigma(2 1)= 2.28316606E-05
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 2, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -2.350E-10, res2: 2.412E-10, residm: 1.124E-15, diffor: 1.311E-07, }
etotal : -2.39408896E+02
entropy : 0.00000000E+00
fermie : -1.30406946E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.20348152E-06, 2.28316606E-05, 0.00000000E+00, ]
- [ 2.28316606E-05, 4.20348152E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.48943002E-05, ]
pressure_GPa: -8.1694E-01
xred :
- [ -5.4937E-04, -5.4937E-04, 1.1950E-29, Na]
- [ 6.5594E-05, 4.9993E-01, 5.0000E-01, Na]
- [ 4.9993E-01, 6.5594E-05, 5.0000E-01, Na]
- [ 5.0055E-01, 5.0055E-01, -1.1950E-29, Na]
- [ 4.2000E-01, 8.0000E-02, 0.0000E+00, I]
- [ 8.0000E-02, 4.2000E-01, 0.0000E+00, I]
- [ -2.4133E-04, -2.4133E-04, 5.0000E-01, I]
- [ 5.0024E-01, 5.0024E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -6.18295427E-03, -6.18295427E-03, -0.00000000E+00, ]
- [ 1.00946624E-03, -1.00946624E-03, -0.00000000E+00, ]
- [ -1.00946624E-03, 1.00946624E-03, -0.00000000E+00, ]
- [ 6.18295427E-03, 6.18295427E-03, -0.00000000E+00, ]
- [ 2.94297242E-02, -2.94297242E-02, 2.48551867E-28, ]
- [ -2.94297242E-02, 2.94297242E-02, -2.48551867E-28, ]
- [ -3.03912050E-03, -3.03912050E-03, -1.98841493E-27, ]
- [ 3.03912050E-03, 3.03912050E-03, 1.98841493E-27, ]
force_length_stats: {min: 1.42760084E-03, max: 4.16199151E-02, mean: 1.40223748E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.806077 3.806087 7.612164 -0.000010
2 1.60199 3.803204 3.803204 7.606408 0.000000
3 1.60199 3.803204 3.803204 7.606408 0.000000
4 1.60199 3.806077 3.806087 7.612164 -0.000010
5 2.30022 2.008469 2.014663 4.023132 -0.006194
6 2.30022 2.008469 2.014663 4.023132 -0.006194
7 2.30022 1.992769 1.993034 3.985803 -0.000265
8 2.30022 1.992769 1.993034 3.985803 -0.000265
---------------------------------------------------------------------
Sum: 23.221038 23.233976 46.455014 -0.012938
Total magnetization (from the atomic spheres): -0.012938
Total magnetization (exact up - dn): -0.025000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.528215243188415
Compensation charge over fine fft grid = 11.527999912047409
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05061 0.22832 0.00159 0.00000 0.00159 -0.00017 0.00000 -0.00017
0.22832 -0.01902 -0.00026 0.00000 -0.00026 0.00003 0.00000 0.00003
0.00159 -0.00026 -1.63342 0.00000 0.00002 0.11244 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63346 0.00000 0.00000 0.11244 0.00000
0.00159 -0.00026 0.00002 0.00000 -1.63342 -0.00000 0.00000 0.11244
-0.00017 0.00003 0.11244 0.00000 -0.00000 -0.00591 0.00000 0.00000
0.00000 0.00000 0.00000 0.11244 0.00000 0.00000 -0.00591 0.00000
-0.00017 0.00003 -0.00000 0.00000 0.11244 0.00000 0.00000 -0.00591
Atom # 1 - Spin component 2
-2.05061 0.22832 0.00159 0.00000 0.00159 -0.00017 0.00000 -0.00017
0.22832 -0.01902 -0.00026 0.00000 -0.00026 0.00003 0.00000 0.00003
0.00159 -0.00026 -1.63342 0.00000 0.00002 0.11244 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63346 0.00000 0.00000 0.11244 0.00000
0.00159 -0.00026 0.00002 0.00000 -1.63342 -0.00000 0.00000 0.11244
-0.00017 0.00003 0.11244 0.00000 -0.00000 -0.00591 0.00000 0.00000
0.00000 0.00000 0.00000 0.11244 0.00000 0.00000 -0.00591 0.00000
-0.00017 0.00003 -0.00000 0.00000 0.11244 0.00000 0.00000 -0.00591
Atom # 8 - Spin component 1
-1.04048 2.45588 0.00001 0.00000 0.00001 -0.00011 0.00000 -0.00011
2.45588 -7.38089 -0.00007 0.00000 -0.00007 0.00039 0.00000 0.00039
0.00001 -0.00007 -0.33060 0.00000 0.00000 1.33652 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33060 0.00000 0.00000 1.33653 0.00000
0.00001 -0.00007 0.00000 0.00000 -0.33060 -0.00000 0.00000 1.33652
-0.00011 0.00039 1.33652 0.00000 -0.00000 -6.50960 0.00000 0.00001
0.00000 0.00000 0.00000 1.33653 0.00000 0.00000 -6.50965 0.00000
-0.00011 0.00039 -0.00000 0.00000 1.33652 0.00001 0.00000 -6.50960
Atom # 8 - Spin component 2
-1.04047 2.45587 0.00001 0.00000 0.00001 -0.00011 0.00000 -0.00011
2.45587 -7.38089 -0.00007 0.00000 -0.00007 0.00040 0.00000 0.00040
0.00001 -0.00007 -0.33060 0.00000 0.00000 1.33652 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33060 0.00000 0.00000 1.33653 0.00000
0.00001 -0.00007 0.00000 0.00000 -0.33060 -0.00000 0.00000 1.33652
-0.00011 0.00040 1.33652 0.00000 -0.00000 -6.50959 0.00000 0.00001
0.00000 0.00000 0.00000 1.33653 0.00000 0.00000 -6.50963 0.00000
-0.00011 0.00040 -0.00000 0.00000 1.33652 0.00001 0.00000 -6.50959
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00919 0.03861 -0.00006 0.00000 -0.00006 -0.00400 0.00000 -0.00400
0.03861 0.18568 -0.00285 0.00000 -0.00285 0.10200 0.00000 0.10200
-0.00006 -0.00285 1.00676 0.00000 -0.00002 0.03621 0.00000 0.00026
0.00000 0.00000 0.00000 1.00669 0.00000 0.00000 0.03486 0.00000
-0.00006 -0.00285 -0.00002 0.00000 1.00676 0.00026 0.00000 0.03621
-0.00400 0.10200 0.03621 0.00000 0.00026 0.25805 0.00000 0.02511
0.00000 0.00000 0.00000 0.03486 0.00000 0.00000 0.16007 0.00000
-0.00400 0.10200 0.00026 0.00000 0.03621 0.02511 0.00000 0.25805
Atom # 1 - Spin component 2
1.00919 0.03861 -0.00006 0.00000 -0.00006 -0.00400 0.00000 -0.00400
0.03861 0.18561 -0.00284 0.00000 -0.00284 0.10178 0.00000 0.10178
-0.00006 -0.00284 1.00676 0.00000 -0.00002 0.03619 0.00000 0.00027
0.00000 0.00000 0.00000 1.00669 0.00000 0.00000 0.03485 0.00000
-0.00006 -0.00284 -0.00002 0.00000 1.00676 0.00027 0.00000 0.03619
-0.00400 0.10178 0.03619 0.00000 0.00027 0.25835 0.00000 0.02482
0.00000 0.00000 0.00000 0.03485 0.00000 0.00000 0.16006 0.00000
-0.00400 0.10178 0.00027 0.00000 0.03619 0.02482 0.00000 0.25835
Atom # 8 - Spin component 1
0.97689 0.00381 -0.00432 0.00000 -0.00432 0.00000 0.00000 0.00000
0.00381 0.00008 0.00070 0.00000 0.00070 0.00000 0.00000 0.00000
-0.00432 0.00070 0.89093 0.00000 -0.00022 0.00404 0.00000 -0.00001
0.00000 0.00000 0.00000 0.89224 0.00000 0.00000 0.00398 0.00000
-0.00432 0.00070 -0.00022 0.00000 0.89093 -0.00001 0.00000 0.00404
0.00000 0.00000 0.00404 0.00000 -0.00001 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00398 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00404 -0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97690 0.00381 -0.00430 0.00000 -0.00430 0.00000 0.00000 0.00000
0.00381 0.00008 0.00070 0.00000 0.00070 0.00000 0.00000 0.00000
-0.00430 0.00070 0.89103 0.00000 -0.00020 0.00404 0.00000 -0.00001
0.00000 0.00000 0.00000 0.89260 0.00000 0.00000 0.00398 0.00000
-0.00430 0.00070 -0.00020 0.00000 0.89103 -0.00001 0.00000 0.00404
0.00000 0.00000 0.00404 0.00000 -0.00001 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00398 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00404 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.682E-18; max= 11.240E-16
reduced coordinates (array xred) for 8 atoms
-0.000549365791 -0.000549365791 0.000000000000
0.000065593713 0.499934406287 0.500000000000
0.499934406287 0.000065593713 0.500000000000
0.500549365791 0.500549365791 -0.000000000000
0.420000000000 0.080000000000 0.000000000000
0.080000000000 0.420000000000 0.000000000000
-0.000241328678 -0.000241328678 0.500000000000
0.500241328678 0.500241328678 0.500000000000
rms dE/dt= 1.6050E-01; max dE/dt= 3.8259E-01; dE/dt below (all hartree)
1 0.080378405494 0.080378405494 0.000000000000
2 -0.013123061074 0.013123061074 0.000000000000
3 0.013123061074 -0.013123061074 0.000000000000
4 -0.080378405494 -0.080378405494 0.000000000000
5 -0.382586414856 0.382586414856 -0.000000000000
6 0.382586414856 -0.382586414856 0.000000000000
7 0.039508566524 0.039508566524 0.000000000000
8 -0.039508566524 -0.039508566524 -0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.00377925412551 -0.00377925412551 0.00000000000000
2 0.00045123907444 3.43920061676056 3.43965185583500
3 3.43920061676056 0.00045123907444 3.43965185583500
4 3.44343110996051 3.44343110996051 -0.00000000000000
5 2.88930755890140 0.55034429693360 0.00000000000000
6 0.55034429693360 2.88930755890140 0.00000000000000
7 -0.00166017327043 -0.00166017327043 3.43965185583500
8 3.44131202910543 3.44131202910543 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.00618295426878 -0.00618295426878 -0.00000000000000
2 0.00100946623650 -0.00100946623650 -0.00000000000000
3 -0.00100946623650 0.00100946623650 -0.00000000000000
4 0.00618295426878 0.00618295426878 -0.00000000000000
5 0.02942972421972 -0.02942972421972 0.00000000000000
6 -0.02942972421972 0.02942972421972 -0.00000000000000
7 -0.00303912050188 -0.00303912050188 -0.00000000000000
8 0.00303912050188 0.00303912050188 0.00000000000000
frms,max,avg= 3.2824178E-03 6.1829543E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.31794026512371 -0.31794026512371 -0.00000000000000
2 0.05190883660349 -0.05190883660349 -0.00000000000000
3 -0.05190883660349 0.05190883660349 -0.00000000000000
4 0.31794026512371 0.31794026512371 -0.00000000000000
5 1.51333713855595 -1.51333713855595 0.00000000000000
6 -1.51333713855595 1.51333713855595 -0.00000000000000
7 -0.15627784649643 -0.15627784649643 -0.00000000000000
8 0.15627784649643 0.15627784649643 0.00000000000000
frms,max,avg= 1.6878869E-01 3.1794027E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.13041 Average Vxc (hartree)= -0.25347
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03422 -2.03421 -2.02913 -2.02913 -1.00183 -1.00183 -1.00176 -1.00175
-1.00170 -1.00169 -0.99717 -0.99711 -0.99691 -0.99689 -0.99663 -0.99663
-0.55845 -0.54853 -0.54667 -0.53491 -0.22811 -0.21745 -0.21007 -0.20863
-0.19268 -0.18393 -0.18100 -0.17961 -0.17186 -0.16696 -0.16672 -0.13041
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03422 -2.03421 -2.02913 -2.02913 -1.00183 -1.00183 -1.00176 -1.00175
-1.00170 -1.00169 -0.99717 -0.99711 -0.99691 -0.99689 -0.99663 -0.99663
-0.55869 -0.54856 -0.54669 -0.53516 -0.22847 -0.21753 -0.21009 -0.20873
-0.19269 -0.18397 -0.18109 -0.17965 -0.17191 -0.16703 -0.16680 -0.13094
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 2, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.99626193894064E+01
hartree : 8.68008809682372E+01
xc : -2.78211443663407E+01
Ewald energy : -1.10704220846828E+02
psp_core : 1.17964436789057E+01
local_psp : -1.86190350973871E+02
spherical_terms : -6.32531258831778E+01
total_energy : -2.39408898033669E+02
total_energy_eV : -6.51464742389376E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 2, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.90919142147179E+01
Ewald energy : -1.10704220846828E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.55021228733104E+01
spherical_terms : -5.90708129788935E+00
total_energy_dc : -2.39408895553840E+02
total_energy_dc_eV : -6.51464735641419E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.20348152E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.20348152E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.48943002E-05 sigma(2 1)= 2.28316606E-05
-Cartesian components of stress tensor (GPa) [Pressure= -8.1694E-01 GPa]
- sigma(1 1)= 1.23670675E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.23670675E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.20346602E+00 sigma(2 1)= 6.71730534E-01
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 3/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 2, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.40549086907 -2.394E+02 2.691E-06 2.127E-04 6.192E-03 6.192E-03
ETOT 2 -239.40556698327 -7.611E-05 8.595E-12 6.153E-05 1.178E-04 6.145E-03
ETOT 3 -239.40556733348 -3.502E-07 1.885E-12 6.240E-06 3.440E-05 6.179E-03
ETOT 4 -239.40556741079 -7.731E-08 8.212E-14 2.484E-07 2.612E-05 6.205E-03
ETOT 5 -239.40556741826 -7.471E-09 1.033E-14 2.883E-08 3.768E-06 6.209E-03
ETOT 6 -239.40556741939 -1.128E-09 1.138E-14 3.781E-09 5.033E-07 6.209E-03
ETOT 7 -239.40556741963 -2.335E-10 1.134E-15 2.387E-10 1.283E-07 6.209E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 1.283E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.18648691E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.18648691E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.51395065E-05 sigma(2 1)= 2.16380868E-05
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 2, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -2.335E-10, res2: 2.387E-10, residm: 1.134E-15, diffor: 1.283E-07, }
etotal : -2.39405567E+02
entropy : 0.00000000E+00
fermie : -1.30901831E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.18648691E-06, 2.16380868E-05, 0.00000000E+00, ]
- [ 2.16380868E-05, 5.18648691E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.51395065E-05, ]
pressure_GPa: -8.3862E-01
xred :
- [ -5.4937E-04, -5.4937E-04, 1.1950E-29, Na]
- [ 6.5594E-05, 4.9993E-01, 5.0000E-01, Na]
- [ 4.9993E-01, 6.5594E-05, 5.0000E-01, Na]
- [ 5.0055E-01, 5.0055E-01, -1.1950E-29, Na]
- [ 4.2000E-01, 8.0000E-02, 0.0000E+00, I]
- [ 8.0000E-02, 4.2000E-01, 0.0000E+00, I]
- [ -2.4133E-04, -2.4133E-04, 5.0000E-01, I]
- [ 5.0024E-01, 5.0024E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -6.20906511E-03, -6.20906511E-03, -0.00000000E+00, ]
- [ 1.00548836E-03, -1.00548836E-03, -0.00000000E+00, ]
- [ -1.00548836E-03, 1.00548836E-03, -0.00000000E+00, ]
- [ 6.20906511E-03, 6.20906511E-03, -0.00000000E+00, ]
- [ 2.88614049E-02, -2.88614049E-02, -0.00000000E+00, ]
- [ -2.88614049E-02, 2.88614049E-02, -0.00000000E+00, ]
- [ -3.04083586E-03, -3.04083586E-03, 1.98841493E-27, ]
- [ 3.04083586E-03, 3.04083586E-03, -1.98841493E-27, ]
force_length_stats: {min: 1.42197528E-03, max: 4.08161902E-02, mean: 1.38298752E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.806041 3.806062 7.612103 -0.000020
2 1.60199 3.803179 3.803178 7.606358 0.000001
3 1.60199 3.803179 3.803178 7.606358 0.000001
4 1.60199 3.806041 3.806062 7.612103 -0.000020
5 2.30022 2.004432 2.016831 4.021263 -0.012398
6 2.30022 2.004432 2.016831 4.021263 -0.012398
7 2.30022 1.992245 1.992786 3.985030 -0.000541
8 2.30022 1.992245 1.992786 3.985030 -0.000541
---------------------------------------------------------------------
Sum: 23.211795 23.237712 46.449507 -0.025917
Total magnetization (from the atomic spheres): -0.025917
Total magnetization (exact up - dn): -0.050000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.528174696164847
Compensation charge over fine fft grid = 11.527959345275889
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05064 0.22832 0.00159 0.00000 0.00159 -0.00017 0.00000 -0.00017
0.22832 -0.01903 -0.00026 0.00000 -0.00026 0.00003 0.00000 0.00003
0.00159 -0.00026 -1.63347 0.00000 0.00002 0.11244 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63350 0.00000 0.00000 0.11244 0.00000
0.00159 -0.00026 0.00002 0.00000 -1.63347 -0.00000 0.00000 0.11244
-0.00017 0.00003 0.11244 0.00000 -0.00000 -0.00591 0.00000 0.00000
0.00000 0.00000 0.00000 0.11244 0.00000 0.00000 -0.00591 0.00000
-0.00017 0.00003 -0.00000 0.00000 0.11244 0.00000 0.00000 -0.00591
Atom # 1 - Spin component 2
-2.05064 0.22832 0.00159 0.00000 0.00159 -0.00017 0.00000 -0.00017
0.22832 -0.01903 -0.00026 0.00000 -0.00026 0.00003 0.00000 0.00003
0.00159 -0.00026 -1.63347 0.00000 0.00002 0.11244 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63351 0.00000 0.00000 0.11244 0.00000
0.00159 -0.00026 0.00002 0.00000 -1.63347 -0.00000 0.00000 0.11244
-0.00017 0.00003 0.11244 0.00000 -0.00000 -0.00591 0.00000 0.00000
0.00000 0.00000 0.00000 0.11244 0.00000 0.00000 -0.00591 0.00000
-0.00017 0.00003 -0.00000 0.00000 0.11244 0.00000 0.00000 -0.00591
Atom # 8 - Spin component 1
-1.04059 2.45619 0.00001 0.00000 0.00001 -0.00011 0.00000 -0.00011
2.45619 -7.38172 -0.00007 0.00000 -0.00007 0.00039 0.00000 0.00039
0.00001 -0.00007 -0.33062 0.00000 0.00000 1.33664 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33062 0.00000 0.00000 1.33665 0.00000
0.00001 -0.00007 0.00000 0.00000 -0.33062 -0.00000 0.00000 1.33664
-0.00011 0.00039 1.33664 0.00000 -0.00000 -6.51015 0.00000 0.00001
0.00000 0.00000 0.00000 1.33665 0.00000 0.00000 -6.51018 0.00000
-0.00011 0.00039 -0.00000 0.00000 1.33664 0.00001 0.00000 -6.51015
Atom # 8 - Spin component 2
-1.04059 2.45618 0.00001 0.00000 0.00001 -0.00011 0.00000 -0.00011
2.45618 -7.38170 -0.00007 0.00000 -0.00007 0.00040 0.00000 0.00040
0.00001 -0.00007 -0.33062 0.00000 0.00000 1.33663 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.33062 0.00000 0.00000 1.33664 0.00000
0.00001 -0.00007 0.00000 0.00000 -0.33062 -0.00000 0.00000 1.33663
-0.00011 0.00040 1.33663 0.00000 -0.00000 -6.51013 0.00000 0.00002
0.00000 0.00000 0.00000 1.33664 0.00000 0.00000 -6.51015 0.00000
-0.00011 0.00040 -0.00000 0.00000 1.33663 0.00002 0.00000 -6.51013
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00919 0.03861 -0.00006 0.00000 -0.00006 -0.00397 0.00000 -0.00397
0.03861 0.18523 -0.00283 0.00000 -0.00283 0.10205 0.00000 0.10205
-0.00006 -0.00283 1.00676 0.00000 -0.00002 0.03626 0.00000 0.00029
0.00000 0.00000 0.00000 1.00668 0.00000 0.00000 0.03474 0.00000
-0.00006 -0.00283 -0.00002 0.00000 1.00676 0.00029 0.00000 0.03626
-0.00397 0.10205 0.03626 0.00000 0.00029 0.25703 0.00000 0.02548
0.00000 0.00000 0.00000 0.03474 0.00000 0.00000 0.16024 0.00000
-0.00397 0.10205 0.00029 0.00000 0.03626 0.02548 0.00000 0.25703
Atom # 1 - Spin component 2
1.00919 0.03860 -0.00006 0.00000 -0.00006 -0.00398 0.00000 -0.00398
0.03860 0.18508 -0.00283 0.00000 -0.00283 0.10161 0.00000 0.10161
-0.00006 -0.00283 1.00676 0.00000 -0.00001 0.03623 0.00000 0.00030
0.00000 0.00000 0.00000 1.00668 0.00000 0.00000 0.03473 0.00000
-0.00006 -0.00283 -0.00001 0.00000 1.00676 0.00030 0.00000 0.03623
-0.00398 0.10161 0.03623 0.00000 0.00030 0.25763 0.00000 0.02488
0.00000 0.00000 0.00000 0.03473 0.00000 0.00000 0.16021 0.00000
-0.00398 0.10161 0.00030 0.00000 0.03623 0.02488 0.00000 0.25763
Atom # 8 - Spin component 1
0.97688 0.00381 -0.00433 0.00000 -0.00433 0.00000 0.00000 0.00000
0.00381 0.00008 0.00070 0.00000 0.00070 0.00000 0.00000 0.00000
-0.00433 0.00070 0.89076 0.00000 -0.00024 0.00403 0.00000 -0.00001
0.00000 0.00000 0.00000 0.89151 0.00000 0.00000 0.00398 0.00000
-0.00433 0.00070 -0.00024 0.00000 0.89076 -0.00001 0.00000 0.00403
0.00000 0.00000 0.00403 0.00000 -0.00001 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00398 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00403 -0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97689 0.00382 -0.00429 0.00000 -0.00429 0.00000 0.00000 0.00000
0.00382 0.00008 0.00069 0.00000 0.00069 0.00000 0.00000 0.00000
-0.00429 0.00069 0.89096 0.00000 -0.00022 0.00404 0.00000 -0.00001
0.00000 0.00000 0.00000 0.89224 0.00000 0.00000 0.00399 0.00000
-0.00429 0.00069 -0.00022 0.00000 0.89096 -0.00001 0.00000 0.00404
0.00000 0.00000 0.00404 0.00000 -0.00001 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00399 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00404 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.714E-18; max= 11.335E-16
reduced coordinates (array xred) for 8 atoms
-0.000549365791 -0.000549365791 0.000000000000
0.000065593713 0.499934406287 0.500000000000
0.499934406287 0.000065593713 0.500000000000
0.500549365791 0.500549365791 -0.000000000000
0.420000000000 0.080000000000 0.000000000000
0.080000000000 0.420000000000 0.000000000000
-0.000241328678 -0.000241328678 0.500000000000
0.500241328678 0.500241328678 0.500000000000
rms dE/dt= 1.5760E-01; max dE/dt= 3.7520E-01; dE/dt below (all hartree)
1 0.080717846372 0.080717846372 0.000000000000
2 -0.013071348732 0.013071348732 0.000000000000
3 0.013071348732 -0.013071348732 0.000000000000
4 -0.080717846372 -0.080717846372 0.000000000000
5 -0.375198263130 0.375198263130 0.000000000000
6 0.375198263130 -0.375198263130 0.000000000000
7 0.039530866195 0.039530866195 -0.000000000000
8 -0.039530866195 -0.039530866195 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.00377925412551 -0.00377925412551 0.00000000000000
2 0.00045123907444 3.43920061676056 3.43965185583500
3 3.43920061676056 0.00045123907444 3.43965185583500
4 3.44343110996051 3.44343110996051 -0.00000000000000
5 2.88930755890140 0.55034429693360 0.00000000000000
6 0.55034429693360 2.88930755890140 0.00000000000000
7 -0.00166017327043 -0.00166017327043 3.43965185583500
8 3.44131202910543 3.44131202910543 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.00620906510556 -0.00620906510556 -0.00000000000000
2 0.00100548836399 -0.00100548836399 -0.00000000000000
3 -0.00100548836399 0.00100548836399 -0.00000000000000
4 0.00620906510556 0.00620906510556 -0.00000000000000
5 0.02886140485612 -0.02886140485612 -0.00000000000000
6 -0.02886140485612 0.02886140485612 -0.00000000000000
7 -0.00304083586113 -0.00304083586113 0.00000000000000
8 0.00304083586113 0.00304083586113 -0.00000000000000
frms,max,avg= 3.2934338E-03 6.2090651E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.31928293822254 -0.31928293822254 -0.00000000000000
2 0.05170428619189 -0.05170428619189 -0.00000000000000
3 -0.05170428619189 0.05170428619189 -0.00000000000000
4 0.31928293822254 0.31928293822254 -0.00000000000000
5 1.48411298432790 -1.48411298432790 -0.00000000000000
6 -1.48411298432790 1.48411298432790 -0.00000000000000
7 -0.15636605380826 -0.15636605380826 0.00000000000000
8 0.15636605380826 0.15636605380826 -0.00000000000000
frms,max,avg= 1.6935516E-01 3.1928294E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.13090 Average Vxc (hartree)= -0.25334
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03378 -2.03377 -2.02921 -2.02921 -1.00141 -1.00141 -1.00131 -1.00130
-1.00125 -1.00124 -0.99727 -0.99721 -0.99700 -0.99698 -0.99669 -0.99669
-0.55901 -0.54816 -0.54629 -0.53554 -0.22856 -0.21753 -0.20974 -0.20882
-0.19230 -0.18360 -0.18126 -0.17944 -0.17177 -0.16694 -0.16684 -0.13090
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03378 -2.03377 -2.02921 -2.02921 -1.00141 -1.00141 -1.00131 -1.00130
-1.00125 -1.00124 -0.99727 -0.99721 -0.99700 -0.99698 -0.99669 -0.99669
-0.55949 -0.54820 -0.54632 -0.53605 -0.22930 -0.21770 -0.20978 -0.20903
-0.19232 -0.18367 -0.18145 -0.17953 -0.17187 -0.16707 -0.16700 -0.13198
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 2, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.99553114970090E+01
hartree : 8.68011652755727E+01
xc : -2.78134163587014E+01
Ewald energy : -1.10704220846828E+02
psp_core : 1.17964436789057E+01
local_psp : -1.86189473230338E+02
spherical_terms : -6.32513799465444E+01
total_energy : -2.39405569930925E+02
total_energy_eV : -6.51455686161247E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 2, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.90863285992912E+01
Ewald energy : -1.10704220846828E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.55046697410147E+01
spherical_terms : -5.90679191139753E+00
total_energy_dc : -2.39405567419626E+02
total_energy_dc_eV : -6.51455679327655E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.18648691E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.18648691E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.51395065E-05 sigma(2 1)= 2.16380868E-05
-Cartesian components of stress tensor (GPa) [Pressure= -8.3862E-01 GPa]
- sigma(1 1)= 1.52591687E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.52591687E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.21068023E+00 sigma(2 1)= 6.36614386E-01
------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 2.176E-04 Hartree
Moving images of the cell...
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 2, image: 1, }
comment : Linear combination of ground state results
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -2.39279765E+02
entropy : 0.00000000E+00
fermie : -1.49688936E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.24447304E-05, -2.36731474E-05, 0.00000000E+00, ]
- [ -2.36731474E-05, 4.24447304E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.38366142E-05, ]
pressure_GPa: -1.6547E+00
cartesian_forces: # hartree/bohr
- [ -7.15620987E-03, -7.15620987E-03, 0.00000000E+00, ]
- [ 8.66129737E-04, -8.66129737E-04, -1.83307002E-27, ]
- [ -8.66129737E-04, 8.66129737E-04, 1.83307002E-27, ]
- [ 7.15620987E-03, 7.15620987E-03, 0.00000000E+00, ]
- [ 7.30299436E-03, -7.30299436E-03, 5.21958920E-27, ]
- [ -7.30299436E-03, 7.30299436E-03, -5.21958920E-27, ]
- [ -3.12160734E-03, -3.12160734E-03, -8.15250123E-26, ]
- [ 3.12160734E-03, 3.12160734E-03, 8.15250123E-26, ]
force_length_stats: {min: 1.22489242E-03, max: 1.03279937E-02, mean: 6.52197864E-03, }
...
================================================================================
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - TIME STEP 3
================================================================================
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 1/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 3, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -173.48285832919 -1.735E+02 6.453E+00 6.257E+03 6.956E+04 6.956E+04
ETOT 2 -128.55444476119 4.493E+01 4.600E+00 8.854E+02 6.953E+04 3.171E+01
ETOT 3 -119.92729107941 8.627E+00 5.037E+00 7.893E+00 4.837E-01 3.219E+01
ETOT 4 -119.76947574387 1.578E-01 5.149E+00 1.004E-01 1.270E-01 3.232E+01
ETOT 5 -119.76717662184 2.299E-03 5.153E+00 2.746E-03 2.729E-02 3.234E+01
ETOT 6 -119.76715869283 1.793E-05 5.151E+00 2.180E-04 5.574E-03 3.234E+01
ETOT 7 -119.76715739763 1.295E-06 5.150E+00 1.485E-05 1.816E-03 3.234E+01
ETOT 8 -119.76715767764 -2.800E-07 5.150E+00 8.175E-07 4.188E-04 3.234E+01
ETOT 9 -119.76715773600 -5.836E-08 5.150E+00 6.619E-08 3.515E-05 3.234E+01
ETOT 10 -119.76715774182 -5.816E-09 5.150E+00 5.904E-09 3.970E-06 3.234E+01
ETOT 11 -119.76715774236 -5.417E-10 5.150E+00 5.281E-10 5.976E-07 3.234E+01
ETOT 12 -119.76715774240 -4.408E-11 5.150E+00 4.748E-11 1.331E-07 3.234E+01
At SCF step 12, forces are converged :
for the second time, max diff in force= 1.331E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.09768300E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.09768300E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.66778275E-02 sigma(2 1)= -7.64353590E-03
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 3, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -4.408E-11, res2: 4.748E-11, residm: 5.150E+00, diffor: 1.331E-07, }
etotal : -1.19767158E+02
entropy : 0.00000000E+00
fermie : 4.48060300E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.09768300E-03, -7.64353590E-03, 0.00000000E+00, ]
- [ -7.64353590E-03, 6.09768300E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.66778275E-02, ]
pressure_GPa: -2.8316E+02
xred :
- [ 5.1233E-01, 5.1233E-01, 0.0000E+00, Na]
- [ -6.2016E-02, 5.6202E-01, 5.0000E-01, Na]
- [ 5.6202E-01, -6.2016E-02, 5.0000E-01, Na]
- [ -1.2326E-02, -1.2326E-02, 0.0000E+00, Na]
- [ 4.2000E-01, 8.0000E-02, 0.0000E+00, I]
- [ 8.0000E-02, 4.2000E-01, 0.0000E+00, I]
- [ 2.2347E-01, 2.2347E-01, 5.0000E-01, I]
- [ 2.7653E-01, 2.7653E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 5.11119377E-02, 5.11119377E-02, 3.75491154E-29, ]
- [ -8.69588085E-01, 8.69588085E-01, -2.08986510E-29, ]
- [ 8.69588085E-01, -8.69588085E-01, 1.01703323E-29, ]
- [ -5.11119377E-02, -5.11119377E-02, -5.36415934E-30, ]
- [ 6.04243691E-01, -6.04243691E-01, -5.36415934E-30, ]
- [ -6.04243691E-01, 6.04243691E-01, -5.36415934E-30, ]
- [ -3.23391213E+01, -3.23391213E+01, 5.67738073E-29, ]
- [ 3.23391213E+01, 3.23391213E+01, -6.75021260E-29, ]
force_length_stats: {min: 7.22831955E-02, max: 4.57344239E+01, mean: 1.19727550E+01, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 1.285576 1.285576 2.571152 -0.000000
2 1.60199 1.089705 1.089705 2.179409 0.000000
3 1.60199 1.089705 1.089705 2.179409 0.000000
4 1.60199 1.285576 1.285576 2.571152 -0.000000
5 2.30022 1.131863 1.131863 2.263726 0.000000
6 2.30022 1.131863 1.131863 2.263726 0.000000
7 2.30022 1.413350 1.413350 2.826700 0.000000
8 2.30022 1.413350 1.413350 2.826700 0.000000
---------------------------------------------------------------------
Sum: 9.840987 9.840987 19.681974 0.000000
Total magnetization (from the atomic spheres): 0.000000
Total magnetization (exact up - dn): -0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.720114403274557
Compensation charge over fine fft grid = -0.720163935279551
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-3.57040 0.50627 -0.00225 0.00000 -0.00225 0.00025 0.00000 0.00025
0.50627 -0.06691 0.00041 0.00000 0.00041 -0.00005 0.00000 -0.00005
-0.00225 0.00041 -4.29436 0.00000 -0.00026 0.39620 0.00000 0.00003
0.00000 0.00000 0.00000 -4.29275 0.00000 0.00000 0.39604 0.00000
-0.00225 0.00041 -0.00026 0.00000 -4.29436 0.00003 0.00000 0.39620
0.00025 -0.00005 0.39620 0.00000 0.00003 -0.03584 0.00000 -0.00000
0.00000 0.00000 0.00000 0.39604 0.00000 0.00000 -0.03583 0.00000
0.00025 -0.00005 0.00003 0.00000 0.39620 -0.00000 0.00000 -0.03584
Atom # 1 - Spin component 2
-3.57040 0.50627 -0.00225 0.00000 -0.00225 0.00025 0.00000 0.00025
0.50627 -0.06691 0.00041 0.00000 0.00041 -0.00005 0.00000 -0.00005
-0.00225 0.00041 -4.29436 0.00000 -0.00026 0.39620 0.00000 0.00003
0.00000 0.00000 0.00000 -4.29275 0.00000 0.00000 0.39604 0.00000
-0.00225 0.00041 -0.00026 0.00000 -4.29436 0.00003 0.00000 0.39620
0.00025 -0.00005 0.39620 0.00000 0.00003 -0.03584 0.00000 -0.00000
0.00000 0.00000 0.00000 0.39604 0.00000 0.00000 -0.03583 0.00000
0.00025 -0.00005 0.00003 0.00000 0.39620 -0.00000 0.00000 -0.03584
Atom # 8 - Spin component 1
-0.75658 1.67733 0.08145 0.00000 0.08145 -0.35569 0.00000 -0.35569
1.67733 -5.28274 -0.20018 0.00000 -0.20018 0.87902 0.00000 0.87902
0.08145 -0.20018 -0.28457 0.00000 -0.02170 1.09077 0.00000 0.08604
0.00000 0.00000 0.00000 -0.26457 0.00000 0.00000 1.01144 0.00000
0.08145 -0.20018 -0.02170 0.00000 -0.28457 0.08604 0.00000 1.09077
-0.35569 0.87902 1.09077 0.00000 0.08604 -5.28865 0.00000 -0.34655
0.00000 0.00000 0.00000 1.01144 0.00000 0.00000 -4.96907 0.00000
-0.35569 0.87902 0.08604 0.00000 1.09077 -0.34655 0.00000 -5.28865
Atom # 8 - Spin component 2
-0.75658 1.67733 0.08145 0.00000 0.08145 -0.35569 0.00000 -0.35569
1.67733 -5.28274 -0.20018 0.00000 -0.20018 0.87902 0.00000 0.87902
0.08145 -0.20018 -0.28457 0.00000 -0.02170 1.09077 0.00000 0.08604
0.00000 0.00000 0.00000 -0.26457 0.00000 0.00000 1.01144 0.00000
0.08145 -0.20018 -0.02170 0.00000 -0.28457 0.08604 0.00000 1.09077
-0.35569 0.87902 1.09077 0.00000 0.08604 -5.28865 0.00000 -0.34655
0.00000 0.00000 0.00000 1.01144 0.00000 0.00000 -4.96907 0.00000
-0.35569 0.87902 0.08604 0.00000 1.09077 -0.34655 0.00000 -5.28865
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.78537 0.04715 -0.03239 0.00000 -0.03239 0.03414 0.00000 0.03414
0.04715 1.04583 -0.02993 0.00000 -0.02993 -0.43625 0.00000 -0.43625
-0.03239 -0.02993 0.21569 0.00000 0.02135 0.80355 0.00000 0.14761
0.00000 0.00000 0.00000 0.22045 0.00000 0.00000 0.78793 0.00000
-0.03239 -0.02993 0.02135 0.00000 0.21569 0.14761 0.00000 0.80355
0.03414 -0.43625 0.80355 0.00000 0.14761 4.11729 0.00000 0.95817
0.00000 0.00000 0.00000 0.78793 0.00000 0.00000 3.60195 0.00000
0.03414 -0.43625 0.14761 0.00000 0.80355 0.95817 0.00000 4.11729
Atom # 1 - Spin component 2
0.78537 0.04715 -0.03239 0.00000 -0.03239 0.03414 0.00000 0.03414
0.04715 1.04583 -0.02993 0.00000 -0.02993 -0.43625 0.00000 -0.43625
-0.03239 -0.02993 0.21569 0.00000 0.02135 0.80355 0.00000 0.14761
0.00000 0.00000 0.00000 0.22045 0.00000 0.00000 0.78793 0.00000
-0.03239 -0.02993 0.02135 0.00000 0.21569 0.14761 0.00000 0.80355
0.03414 -0.43625 0.80355 0.00000 0.14761 4.11729 0.00000 0.95817
0.00000 0.00000 0.00000 0.78793 0.00000 0.00000 3.60195 0.00000
0.03414 -0.43625 0.14761 0.00000 0.80355 0.95817 0.00000 4.11729
Atom # 8 - Spin component 1
0.94642 -0.09931 -0.00999 0.00000 -0.00999 0.04800 0.00000 0.04800
-0.09931 0.10591 0.02315 0.00000 0.02315 -0.03089 0.00000 -0.03089
-0.00999 0.02315 0.67223 0.00000 0.06820 0.01199 0.00000 -0.00432
0.00000 0.00000 0.00000 0.61874 0.00000 0.00000 0.01961 0.00000
-0.00999 0.02315 0.06820 0.00000 0.67223 -0.00432 0.00000 0.01199
0.04800 -0.03089 0.01199 0.00000 -0.00432 0.01272 0.00000 0.00992
0.00000 0.00000 0.00000 0.01961 0.00000 0.00000 0.00310 0.00000
0.04800 -0.03089 -0.00432 0.00000 0.01199 0.00992 0.00000 0.01272
Atom # 8 - Spin component 2
0.94642 -0.09931 -0.00999 0.00000 -0.00999 0.04800 0.00000 0.04800
-0.09931 0.10591 0.02315 0.00000 0.02315 -0.03089 0.00000 -0.03089
-0.00999 0.02315 0.67223 0.00000 0.06820 0.01199 0.00000 -0.00432
0.00000 0.00000 0.00000 0.61874 0.00000 0.00000 0.01961 0.00000
-0.00999 0.02315 0.06820 0.00000 0.67223 -0.00432 0.00000 0.01199
0.04800 -0.03089 0.01199 0.00000 -0.00432 0.01272 0.00000 0.00992
0.00000 0.00000 0.00000 0.01961 0.00000 0.00000 0.00310 0.00000
0.04800 -0.03089 -0.00432 0.00000 0.01199 0.00992 0.00000 0.01272
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 94.396E-02; max= 51.503E-01
reduced coordinates (array xred) for 8 atoms
0.512326362479 0.512326362479 0.000000000000
-0.062015997687 0.562015997687 0.500000000000
0.562015997687 -0.062015997687 0.500000000000
-0.012326362479 -0.012326362479 0.000000000000
0.420000000000 0.080000000000 0.000000000000
0.080000000000 0.420000000000 0.000000000000
0.223466296413 0.223466296413 0.500000000000
0.276533703587 0.276533703587 0.500000000000
rms dE/dt= 1.7172E+02; max dE/dt= 4.2041E+02; dE/dt below (all hartree)
1 -0.664455190015 -0.664455190015 -0.000000000000
2 11.304645099507 -11.304645099507 0.000000000000
3 -11.304645099507 11.304645099507 -0.000000000000
4 0.664455190015 0.664455190015 0.000000000000
5 -7.855167989373 7.855167989373 0.000000000000
6 7.855167989373 -7.855167989373 0.000000000000
7 420.408576515043 420.408576515044 -0.000000000000
8 -420.408576515043 -420.408576515044 0.000000000000
cartesian coordinates (angstrom) at end:
1 3.52444864698655 3.52444864698655 0.00000000000000
2 -0.42662688306952 3.86627873890452 3.43965185583500
3 3.86627873890452 -0.42662688306952 3.43965185583500
4 -0.08479679115155 -0.08479679115155 0.00000000000000
5 2.88930755890140 0.55034429693360 0.00000000000000
6 0.55034429693360 2.88930755890140 0.00000000000000
7 1.53729252234868 1.53729252234868 3.43965185583500
8 1.90235933348632 1.90235933348632 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.05111193769349 0.05111193769349 0.00000000000000
2 -0.86958808457745 0.86958808457745 -0.00000000000000
3 0.86958808457745 -0.86958808457745 0.00000000000000
4 -0.05111193769349 -0.05111193769349 -0.00000000000000
5 0.60424369149024 -0.60424369149024 -0.00000000000000
6 -0.60424369149024 0.60424369149024 -0.00000000000000
7 -32.33912127038796 -32.33912127038796 0.00000000000000
8 32.33912127038796 32.33912127038796 -0.00000000000000
frms,max,avg= 1.5250337E+01 3.2339121E+01 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 2.62828128995173 2.62828128995173 0.00000000000000
2 -44.71601343634730 44.71601343634731 -0.00000000000000
3 44.71601343634730 -44.71601343634731 0.00000000000000
4 -2.62828128995173 -2.62828128995173 -0.00000000000000
5 31.07145728731443 -31.07145728731444 -0.00000000000000
6 -31.07145728731443 31.07145728731444 -0.00000000000000
7 -1662.94433754690499 -1662.94433754690499 0.00000000000000
8 1662.94433754690499 1662.94433754690499 -0.00000000000000
frms,max,avg= 7.8420381E+02 1.6629443E+03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = 0.44806 Average Vxc (hartree)= -0.34956
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-5.79445 -4.56640 -4.43117 -3.93631 -2.95227 -1.37309 -1.27179 -1.17005
-1.01665 -0.92813 -0.77182 -0.66146 -0.54144 -0.49813 -0.41307 -0.38512
-0.28405 -0.19835 -0.10034 -0.06819 -0.01214 0.03362 0.07348 0.08898
0.13869 0.20475 0.23744 0.28307 0.29690 0.33641 0.37451 0.44806
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-5.79445 -4.56640 -4.43117 -3.93631 -2.95227 -1.37309 -1.27179 -1.17005
-1.01665 -0.92813 -0.77182 -0.66146 -0.54144 -0.49813 -0.41307 -0.38512
-0.28405 -0.19835 -0.10034 -0.06819 -0.01214 0.03362 0.07348 0.08898
0.13869 0.20475 0.23744 0.28307 0.29690 0.33641 0.37451 0.44806
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 3, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.79442817799976E+01
hartree : 7.80258434267693E+00
xc : -2.56172626162568E+01
Ewald energy : -7.04817645739837E+01
psp_core : 1.17964436789057E+01
local_psp : -5.99453564274362E+01
spherical_terms : -2.12660832119306E+01
total_energy : -1.19767157028027E+02
total_energy_eV : -3.25903008371054E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 3, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.78011597083595E+01
Ewald energy : -7.04817645739837E+01
psp_core : 1.17964436789057E+01
xc_dc : -7.11389441966578E+00
spherical_terms : 3.83321728070136E+00
total_energy_dc : -1.19767157742402E+02
total_energy_dc_eV : -3.25903010314967E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.09768300E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.09768300E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.66778275E-02 sigma(2 1)= -7.64353590E-03
-Cartesian components of stress tensor (GPa) [Pressure= -2.8316E+02 GPa]
- sigma(1 1)= 1.79399997E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.79399997E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.90678542E+02 sigma(2 1)= -2.24880552E+02
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 2/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 3, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -173.49175436645 -1.735E+02 6.455E+00 6.258E+03 6.985E+04 6.985E+04
ETOT 2 -128.56408231717 4.493E+01 4.601E+00 8.854E+02 6.982E+04 3.171E+01
ETOT 3 -119.93785745082 8.626E+00 5.038E+00 7.889E+00 4.837E-01 3.219E+01
ETOT 4 -119.78021036146 1.576E-01 5.149E+00 1.001E-01 1.270E-01 3.232E+01
ETOT 5 -119.77792313540 2.287E-03 5.154E+00 2.739E-03 2.717E-02 3.234E+01
ETOT 6 -119.77790560662 1.753E-05 5.152E+00 2.184E-04 5.544E-03 3.234E+01
ETOT 7 -119.77790427774 1.329E-06 5.151E+00 1.479E-05 1.816E-03 3.234E+01
ETOT 8 -119.77790456163 -2.839E-07 5.151E+00 8.156E-07 4.155E-04 3.234E+01
ETOT 9 -119.77790462008 -5.845E-08 5.151E+00 6.616E-08 3.467E-05 3.234E+01
ETOT 10 -119.77790462589 -5.814E-09 5.151E+00 5.908E-09 3.894E-06 3.234E+01
ETOT 11 -119.77790462644 -5.443E-10 5.151E+00 5.282E-10 6.646E-07 3.234E+01
ETOT 12 -119.77790462648 -3.907E-11 5.151E+00 4.744E-11 1.082E-07 3.234E+01
At SCF step 12, forces are converged :
for the second time, max diff in force= 1.082E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.09858731E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.09858731E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.66836895E-02 sigma(2 1)= -7.64536468E-03
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 3, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -3.907E-11, res2: 4.744E-11, residm: 5.151E+00, diffor: 1.082E-07, }
etotal : -1.19777905E+02
entropy : 0.00000000E+00
fermie : 4.48083327E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.09858731E-03, -7.64536468E-03, 0.00000000E+00, ]
- [ -7.64536468E-03, 6.09858731E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.66836895E-02, ]
pressure_GPa: -2.8323E+02
xred :
- [ 5.1233E-01, 5.1233E-01, 0.0000E+00, Na]
- [ -6.2016E-02, 5.6202E-01, 5.0000E-01, Na]
- [ 5.6202E-01, -6.2016E-02, 5.0000E-01, Na]
- [ -1.2326E-02, -1.2326E-02, 0.0000E+00, Na]
- [ 4.2000E-01, 8.0000E-02, 0.0000E+00, I]
- [ 8.0000E-02, 4.2000E-01, 0.0000E+00, I]
- [ 2.2347E-01, 2.2347E-01, 5.0000E-01, I]
- [ 2.7653E-01, 2.7653E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 4.98420057E-02, 4.98420057E-02, -0.00000000E+00, ]
- [ -8.69236825E-01, 8.69236825E-01, -1.55344917E-29, ]
- [ 8.69236825E-01, -8.69236825E-01, 1.55344917E-29, ]
- [ -4.98420057E-02, -4.98420057E-02, -0.00000000E+00, ]
- [ 6.03550282E-01, -6.03550282E-01, -0.00000000E+00, ]
- [ -6.03550282E-01, 6.03550282E-01, -0.00000000E+00, ]
- [ -3.23390164E+01, -3.23390164E+01, 6.21379667E-29, ]
- [ 3.23390164E+01, 3.23390164E+01, -6.21379667E-29, ]
force_length_stats: {min: 7.04872404E-02, max: 4.57342756E+01, mean: 1.19718996E+01, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 1.285655 1.285681 2.571336 -0.000026
2 1.60199 1.089515 1.089527 2.179042 -0.000012
3 1.60199 1.089515 1.089527 2.179042 -0.000012
4 1.60199 1.285655 1.285681 2.571336 -0.000026
5 2.30022 1.131884 1.132449 2.264333 -0.000565
6 2.30022 1.131884 1.132449 2.264333 -0.000565
7 2.30022 1.412992 1.412982 2.825974 0.000010
8 2.30022 1.412992 1.412982 2.825974 0.000010
---------------------------------------------------------------------
Sum: 9.840093 9.841279 19.681372 -0.001187
Total magnetization (from the atomic spheres): -0.001187
Total magnetization (exact up - dn): -0.025000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.720406863454978
Compensation charge over fine fft grid = -0.720456487768680
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-3.57019 0.50623 -0.00228 0.00000 -0.00228 0.00025 0.00000 0.00025
0.50623 -0.06690 0.00041 0.00000 0.00041 -0.00005 0.00000 -0.00005
-0.00228 0.00041 -4.29399 0.00000 -0.00026 0.39617 0.00000 0.00003
0.00000 0.00000 0.00000 -4.29239 0.00000 0.00000 0.39601 0.00000
-0.00228 0.00041 -0.00026 0.00000 -4.29399 0.00003 0.00000 0.39617
0.00025 -0.00005 0.39617 0.00000 0.00003 -0.03584 0.00000 -0.00000
0.00000 0.00000 0.00000 0.39601 0.00000 0.00000 -0.03582 0.00000
0.00025 -0.00005 0.00003 0.00000 0.39617 -0.00000 0.00000 -0.03584
Atom # 1 - Spin component 2
-3.57019 0.50623 -0.00228 0.00000 -0.00228 0.00025 0.00000 0.00025
0.50623 -0.06690 0.00041 0.00000 0.00041 -0.00005 0.00000 -0.00005
-0.00228 0.00041 -4.29400 0.00000 -0.00026 0.39617 0.00000 0.00003
0.00000 0.00000 0.00000 -4.29239 0.00000 0.00000 0.39601 0.00000
-0.00228 0.00041 -0.00026 0.00000 -4.29400 0.00003 0.00000 0.39617
0.00025 -0.00005 0.39617 0.00000 0.00003 -0.03584 0.00000 -0.00000
0.00000 0.00000 0.00000 0.39601 0.00000 0.00000 -0.03582 0.00000
0.00025 -0.00005 0.00003 0.00000 0.39617 -0.00000 0.00000 -0.03584
Atom # 8 - Spin component 1
-0.75654 1.67722 0.08145 0.00000 0.08145 -0.35571 0.00000 -0.35571
1.67722 -5.28244 -0.20018 0.00000 -0.20018 0.87906 0.00000 0.87906
0.08145 -0.20018 -0.28456 0.00000 -0.02170 1.09072 0.00000 0.08605
0.00000 0.00000 0.00000 -0.26456 0.00000 0.00000 1.01141 0.00000
0.08145 -0.20018 -0.02170 0.00000 -0.28456 0.08605 0.00000 1.09072
-0.35571 0.87906 1.09072 0.00000 0.08605 -5.28845 0.00000 -0.34656
0.00000 0.00000 0.00000 1.01141 0.00000 0.00000 -4.96894 0.00000
-0.35571 0.87906 0.08605 0.00000 1.09072 -0.34656 0.00000 -5.28845
Atom # 8 - Spin component 2
-0.75653 1.67721 0.08145 0.00000 0.08145 -0.35570 0.00000 -0.35570
1.67721 -5.28240 -0.20018 0.00000 -0.20018 0.87905 0.00000 0.87905
0.08145 -0.20018 -0.28456 0.00000 -0.02170 1.09072 0.00000 0.08604
0.00000 0.00000 0.00000 -0.26456 0.00000 0.00000 1.01141 0.00000
0.08145 -0.20018 -0.02170 0.00000 -0.28456 0.08604 0.00000 1.09072
-0.35570 0.87905 1.09072 0.00000 0.08604 -5.28842 0.00000 -0.34655
0.00000 0.00000 0.00000 1.01141 0.00000 0.00000 -4.96892 0.00000
-0.35570 0.87905 0.08604 0.00000 1.09072 -0.34655 0.00000 -5.28842
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.78539 0.04722 -0.03239 0.00000 -0.03239 0.03411 0.00000 0.03411
0.04722 1.04607 -0.02993 0.00000 -0.02993 -0.43642 0.00000 -0.43642
-0.03239 -0.02993 0.21575 0.00000 0.02136 0.80394 0.00000 0.14767
0.00000 0.00000 0.00000 0.22049 0.00000 0.00000 0.78810 0.00000
-0.03239 -0.02993 0.02136 0.00000 0.21575 0.14767 0.00000 0.80394
0.03411 -0.43642 0.80394 0.00000 0.14767 4.11890 0.00000 0.95834
0.00000 0.00000 0.00000 0.78810 0.00000 0.00000 3.60187 0.00000
0.03411 -0.43642 0.14767 0.00000 0.80394 0.95834 0.00000 4.11890
Atom # 1 - Spin component 2
0.78539 0.04722 -0.03239 0.00000 -0.03239 0.03415 0.00000 0.03415
0.04722 1.04615 -0.02993 0.00000 -0.02993 -0.43634 0.00000 -0.43634
-0.03239 -0.02993 0.21575 0.00000 0.02137 0.80391 0.00000 0.14776
0.00000 0.00000 0.00000 0.22049 0.00000 0.00000 0.78815 0.00000
-0.03239 -0.02993 0.02137 0.00000 0.21575 0.14776 0.00000 0.80391
0.03415 -0.43634 0.80391 0.00000 0.14776 4.11943 0.00000 0.95919
0.00000 0.00000 0.00000 0.78815 0.00000 0.00000 3.60301 0.00000
0.03415 -0.43634 0.14776 0.00000 0.80391 0.95919 0.00000 4.11943
Atom # 8 - Spin component 1
0.94631 -0.09933 -0.00999 0.00000 -0.00999 0.04800 0.00000 0.04800
-0.09933 0.10590 0.02316 0.00000 0.02316 -0.03089 0.00000 -0.03089
-0.00999 0.02316 0.67210 0.00000 0.06818 0.01198 0.00000 -0.00433
0.00000 0.00000 0.00000 0.61866 0.00000 0.00000 0.01960 0.00000
-0.00999 0.02316 0.06818 0.00000 0.67210 -0.00433 0.00000 0.01198
0.04800 -0.03089 0.01198 0.00000 -0.00433 0.01272 0.00000 0.00992
0.00000 0.00000 0.00000 0.01960 0.00000 0.00000 0.00309 0.00000
0.04800 -0.03089 -0.00433 0.00000 0.01198 0.00992 0.00000 0.01272
Atom # 8 - Spin component 2
0.94629 -0.09935 -0.01000 0.00000 -0.01000 0.04801 0.00000 0.04801
-0.09935 0.10593 0.02315 0.00000 0.02315 -0.03090 0.00000 -0.03090
-0.01000 0.02315 0.67207 0.00000 0.06822 0.01199 0.00000 -0.00432
0.00000 0.00000 0.00000 0.61862 0.00000 0.00000 0.01961 0.00000
-0.01000 0.02315 0.06822 0.00000 0.67207 -0.00432 0.00000 0.01199
0.04801 -0.03090 0.01199 0.00000 -0.00432 0.01272 0.00000 0.00993
0.00000 0.00000 0.00000 0.01961 0.00000 0.00000 0.00310 0.00000
0.04801 -0.03090 -0.00432 0.00000 0.01199 0.00993 0.00000 0.01272
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 94.394E-02; max= 51.509E-01
reduced coordinates (array xred) for 8 atoms
0.512326362479 0.512326362479 0.000000000000
-0.062015997687 0.562015997687 0.500000000000
0.562015997687 -0.062015997687 0.500000000000
-0.012326362479 -0.012326362479 0.000000000000
0.420000000000 0.080000000000 0.000000000000
0.080000000000 0.420000000000 0.000000000000
0.223466296413 0.223466296413 0.500000000000
0.276533703587 0.276533703587 0.500000000000
rms dE/dt= 1.7172E+02; max dE/dt= 4.2041E+02; dE/dt below (all hartree)
1 -0.647946074123 -0.647946074123 0.000000000000
2 11.300078724301 -11.300078724301 0.000000000000
3 -11.300078724301 11.300078724301 -0.000000000000
4 0.647946074123 0.647946074123 0.000000000000
5 -7.846153669437 7.846153669437 0.000000000000
6 7.846153669437 -7.846153669437 0.000000000000
7 420.407213257116 420.407213257116 -0.000000000000
8 -420.407213257116 -420.407213257116 0.000000000000
cartesian coordinates (angstrom) at end:
1 3.52444864698655 3.52444864698655 0.00000000000000
2 -0.42662688306952 3.86627873890452 3.43965185583500
3 3.86627873890452 -0.42662688306952 3.43965185583500
4 -0.08479679115155 -0.08479679115155 0.00000000000000
5 2.88930755890140 0.55034429693360 0.00000000000000
6 0.55034429693360 2.88930755890140 0.00000000000000
7 1.53729252234868 1.53729252234868 3.43965185583500
8 1.90235933348632 1.90235933348632 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.04984200570176 0.04984200570176 -0.00000000000000
2 -0.86923682494626 0.86923682494626 -0.00000000000000
3 0.86923682494626 -0.86923682494626 0.00000000000000
4 -0.04984200570176 -0.04984200570176 -0.00000000000000
5 0.60355028226437 -0.60355028226437 -0.00000000000000
6 -0.60355028226437 0.60355028226437 -0.00000000000000
7 -32.33901640439353 -32.33901640439353 0.00000000000000
8 32.33901640439353 32.33901640439353 -0.00000000000000
frms,max,avg= 1.5250283E+01 3.2339016E+01 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 2.56297876682302 2.56297876682302 -0.00000000000000
2 -44.69795094139547 44.69795094139548 -0.00000000000000
3 44.69795094139547 -44.69795094139548 0.00000000000000
4 -2.56297876682302 -2.56297876682302 -0.00000000000000
5 31.03580075428343 -31.03580075428342 -0.00000000000000
6 -31.03580075428343 31.03580075428342 -0.00000000000000
7 -1662.93894512111228 -1662.93894512111274 0.00000000000000
8 1662.93894512111228 1662.93894512111274 -0.00000000000000
frms,max,avg= 7.8420100E+02 1.6629389E+03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = 0.44808 Average Vxc (hartree)= -0.34950
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-5.79372 -4.56641 -4.43116 -3.93638 -2.95210 -1.37307 -1.27171 -1.16990
-1.01654 -0.92801 -0.77155 -0.66120 -0.54125 -0.49798 -0.41283 -0.38498
-0.28383 -0.19813 -0.10017 -0.06804 -0.01208 0.03375 0.07352 0.08902
0.13878 0.20471 0.23743 0.28309 0.29698 0.33638 0.37452 0.44808
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-5.79375 -4.56644 -4.43108 -3.93631 -2.95221 -1.37289 -1.27166 -1.16983
-1.01646 -0.92797 -0.77152 -0.66120 -0.54107 -0.49801 -0.41285 -0.38498
-0.28380 -0.19809 -0.10018 -0.06805 -0.01203 0.03375 0.07352 0.08898
0.13884 0.20472 0.23740 0.28309 0.29696 0.33635 0.37451 0.44803
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 3, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.79311562122298E+01
hartree : 7.80823881484752E+00
xc : -2.56094743337619E+01
Ewald energy : -7.04817645739837E+01
psp_core : 1.17964436789057E+01
local_psp : -5.99567790525642E+01
spherical_terms : -2.12657250930675E+01
total_energy : -1.19777904347394E+02
total_energy_eV : -3.25932253314331E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 3, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.78038685832462E+01
Ewald energy : -7.04817645739837E+01
psp_core : 1.17964436789057E+01
xc_dc : -7.12195452488453E+00
spherical_terms : 3.83323937673110E+00
total_energy_dc : -1.19777904626478E+02
total_energy_dc_eV : -3.25932254073755E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.09858731E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.09858731E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.66836895E-02 sigma(2 1)= -7.64536468E-03
-Cartesian components of stress tensor (GPa) [Pressure= -2.8323E+02 GPa]
- sigma(1 1)= 1.79426603E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.79426603E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.90851008E+02 sigma(2 1)= -2.24934357E+02
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 3/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 3, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -173.50069563616 -1.735E+02 6.456E+00 6.258E+03 7.015E+04 7.015E+04
ETOT 2 -128.57369624222 4.493E+01 4.602E+00 8.853E+02 7.012E+04 3.171E+01
ETOT 3 -119.94839214777 8.625E+00 5.038E+00 7.884E+00 4.838E-01 3.219E+01
ETOT 4 -119.79091190900 1.575E-01 5.150E+00 9.984E-02 1.270E-01 3.232E+01
ETOT 5 -119.78863657361 2.275E-03 5.154E+00 2.735E-03 2.704E-02 3.234E+01
ETOT 6 -119.78861944115 1.713E-05 5.152E+00 2.214E-04 5.498E-03 3.234E+01
ETOT 7 -119.78861789735 1.544E-06 5.152E+00 1.476E-05 1.837E-03 3.234E+01
ETOT 8 -119.78861818397 -2.866E-07 5.152E+00 8.138E-07 4.128E-04 3.234E+01
ETOT 9 -119.78861824250 -5.853E-08 5.152E+00 6.614E-08 3.416E-05 3.234E+01
ETOT 10 -119.78861824831 -5.807E-09 5.152E+00 5.921E-09 3.772E-06 3.234E+01
ETOT 11 -119.78861824886 -5.485E-10 5.152E+00 5.282E-10 7.571E-07 3.234E+01
ETOT 12 -119.78861824890 -4.442E-11 5.152E+00 4.746E-11 1.242E-07 3.234E+01
At SCF step 12, forces are converged :
for the second time, max diff in force= 1.242E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.09952113E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.09952113E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.66894557E-02 sigma(2 1)= -7.64724319E-03
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 3, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -4.442E-11, res2: 4.746E-11, residm: 5.152E+00, diffor: 1.242E-07, }
etotal : -1.19788618E+02
entropy : 0.00000000E+00
fermie : 4.48107967E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.09952113E-03, -7.64724319E-03, 0.00000000E+00, ]
- [ -7.64724319E-03, 6.09952113E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.66894557E-02, ]
pressure_GPa: -2.8331E+02
xred :
- [ 5.1233E-01, 5.1233E-01, 0.0000E+00, Na]
- [ -6.2016E-02, 5.6202E-01, 5.0000E-01, Na]
- [ 5.6202E-01, -6.2016E-02, 5.0000E-01, Na]
- [ -1.2326E-02, -1.2326E-02, 0.0000E+00, Na]
- [ 4.2000E-01, 8.0000E-02, 0.0000E+00, I]
- [ 8.0000E-02, 4.2000E-01, 0.0000E+00, I]
- [ 2.2347E-01, 2.2347E-01, 5.0000E-01, I]
- [ 2.7653E-01, 2.7653E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 4.86026592E-02, 4.86026592E-02, -0.00000000E+00, ]
- [ -8.68891674E-01, 8.68891674E-01, 1.55344917E-29, ]
- [ 8.68891674E-01, -8.68891674E-01, -1.55344917E-29, ]
- [ -4.86026592E-02, -4.86026592E-02, -0.00000000E+00, ]
- [ 6.02866623E-01, -6.02866623E-01, 1.55344917E-29, ]
- [ -6.02866623E-01, 6.02866623E-01, -1.55344917E-29, ]
- [ -3.23389184E+01, -3.23389184E+01, 6.21379667E-29, ]
- [ 3.23389184E+01, 3.23389184E+01, -6.21379667E-29, ]
force_length_stats: {min: 6.87345399E-02, max: 4.57341370E+01, mean: 1.19710630E+01, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 1.285734 1.285785 2.571520 -0.000051
2 1.60199 1.089324 1.089350 2.178674 -0.000026
3 1.60199 1.089324 1.089350 2.178674 -0.000026
4 1.60199 1.285734 1.285785 2.571520 -0.000051
5 2.30022 1.131904 1.133041 2.264945 -0.001138
6 2.30022 1.131904 1.133041 2.264945 -0.001138
7 2.30022 1.412626 1.412614 2.825240 0.000012
8 2.30022 1.412626 1.412614 2.825240 0.000012
---------------------------------------------------------------------
Sum: 9.839176 9.841582 19.680758 -0.002406
Total magnetization (from the atomic spheres): -0.002406
Total magnetization (exact up - dn): -0.050000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.720702585322535
Compensation charge over fine fft grid = -0.720752107222650
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-3.56998 0.50619 -0.00230 0.00000 -0.00230 0.00026 0.00000 0.00026
0.50619 -0.06689 0.00042 0.00000 0.00042 -0.00005 0.00000 -0.00005
-0.00230 0.00042 -4.29363 0.00000 -0.00026 0.39613 0.00000 0.00003
0.00000 0.00000 0.00000 -4.29203 0.00000 0.00000 0.39597 0.00000
-0.00230 0.00042 -0.00026 0.00000 -4.29363 0.00003 0.00000 0.39613
0.00026 -0.00005 0.39613 0.00000 0.00003 -0.03584 0.00000 -0.00000
0.00000 0.00000 0.00000 0.39597 0.00000 0.00000 -0.03582 0.00000
0.00026 -0.00005 0.00003 0.00000 0.39613 -0.00000 0.00000 -0.03584
Atom # 1 - Spin component 2
-3.56998 0.50619 -0.00230 0.00000 -0.00230 0.00026 0.00000 0.00026
0.50619 -0.06689 0.00042 0.00000 0.00042 -0.00005 0.00000 -0.00005
-0.00230 0.00042 -4.29363 0.00000 -0.00026 0.39613 0.00000 0.00003
0.00000 0.00000 0.00000 -4.29203 0.00000 0.00000 0.39597 0.00000
-0.00230 0.00042 -0.00026 0.00000 -4.29363 0.00003 0.00000 0.39613
0.00026 -0.00005 0.39613 0.00000 0.00003 -0.03584 0.00000 -0.00000
0.00000 0.00000 0.00000 0.39597 0.00000 0.00000 -0.03582 0.00000
0.00026 -0.00005 0.00003 0.00000 0.39613 -0.00000 0.00000 -0.03584
Atom # 8 - Spin component 1
-0.75650 1.67710 0.08145 0.00000 0.08145 -0.35572 0.00000 -0.35572
1.67710 -5.28211 -0.20019 0.00000 -0.20019 0.87909 0.00000 0.87909
0.08145 -0.20019 -0.28455 0.00000 -0.02170 1.09068 0.00000 0.08605
0.00000 0.00000 0.00000 -0.26456 0.00000 0.00000 1.01139 0.00000
0.08145 -0.20019 -0.02170 0.00000 -0.28455 0.08605 0.00000 1.09068
-0.35572 0.87909 1.09068 0.00000 0.08605 -5.28823 0.00000 -0.34656
0.00000 0.00000 0.00000 1.01139 0.00000 0.00000 -4.96880 0.00000
-0.35572 0.87909 0.08605 0.00000 1.09068 -0.34656 0.00000 -5.28823
Atom # 8 - Spin component 2
-0.75649 1.67707 0.08145 0.00000 0.08145 -0.35571 0.00000 -0.35571
1.67707 -5.28204 -0.20019 0.00000 -0.20019 0.87907 0.00000 0.87907
0.08145 -0.20019 -0.28455 0.00000 -0.02170 1.09067 0.00000 0.08604
0.00000 0.00000 0.00000 -0.26456 0.00000 0.00000 1.01138 0.00000
0.08145 -0.20019 -0.02170 0.00000 -0.28455 0.08604 0.00000 1.09067
-0.35571 0.87907 1.09067 0.00000 0.08604 -5.28818 0.00000 -0.34655
0.00000 0.00000 0.00000 1.01138 0.00000 0.00000 -4.96875 0.00000
-0.35571 0.87907 0.08604 0.00000 1.09067 -0.34655 0.00000 -5.28818
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.78541 0.04730 -0.03239 0.00000 -0.03239 0.03409 0.00000 0.03409
0.04730 1.04631 -0.02994 0.00000 -0.02994 -0.43658 0.00000 -0.43658
-0.03239 -0.02994 0.21582 0.00000 0.02138 0.80433 0.00000 0.14772
0.00000 0.00000 0.00000 0.22054 0.00000 0.00000 0.78828 0.00000
-0.03239 -0.02994 0.02138 0.00000 0.21582 0.14772 0.00000 0.80433
0.03409 -0.43658 0.80433 0.00000 0.14772 4.12055 0.00000 0.95849
0.00000 0.00000 0.00000 0.78828 0.00000 0.00000 3.60181 0.00000
0.03409 -0.43658 0.14772 0.00000 0.80433 0.95849 0.00000 4.12055
Atom # 1 - Spin component 2
0.78540 0.04728 -0.03238 0.00000 -0.03238 0.03415 0.00000 0.03415
0.04728 1.04648 -0.02993 0.00000 -0.02993 -0.43643 0.00000 -0.43643
-0.03238 -0.02993 0.21580 0.00000 0.02139 0.80427 0.00000 0.14791
0.00000 0.00000 0.00000 0.22054 0.00000 0.00000 0.78837 0.00000
-0.03238 -0.02993 0.02139 0.00000 0.21580 0.14791 0.00000 0.80427
0.03415 -0.43643 0.80427 0.00000 0.14791 4.12156 0.00000 0.96018
0.00000 0.00000 0.00000 0.78837 0.00000 0.00000 3.60407 0.00000
0.03415 -0.43643 0.14791 0.00000 0.80427 0.96018 0.00000 4.12156
Atom # 8 - Spin component 1
0.94621 -0.09934 -0.00998 0.00000 -0.00998 0.04801 0.00000 0.04801
-0.09934 0.10589 0.02316 0.00000 0.02316 -0.03088 0.00000 -0.03088
-0.00998 0.02316 0.67197 0.00000 0.06816 0.01198 0.00000 -0.00433
0.00000 0.00000 0.00000 0.61858 0.00000 0.00000 0.01960 0.00000
-0.00998 0.02316 0.06816 0.00000 0.67197 -0.00433 0.00000 0.01198
0.04801 -0.03088 0.01198 0.00000 -0.00433 0.01271 0.00000 0.00992
0.00000 0.00000 0.00000 0.01960 0.00000 0.00000 0.00309 0.00000
0.04801 -0.03088 -0.00433 0.00000 0.01198 0.00992 0.00000 0.01271
Atom # 8 - Spin component 2
0.94617 -0.09938 -0.01002 0.00000 -0.01002 0.04801 0.00000 0.04801
-0.09938 0.10596 0.02315 0.00000 0.02315 -0.03091 0.00000 -0.03091
-0.01002 0.02315 0.67192 0.00000 0.06825 0.01198 0.00000 -0.00432
0.00000 0.00000 0.00000 0.61850 0.00000 0.00000 0.01960 0.00000
-0.01002 0.02315 0.06825 0.00000 0.67192 -0.00432 0.00000 0.01198
0.04801 -0.03091 0.01198 0.00000 -0.00432 0.01272 0.00000 0.00993
0.00000 0.00000 0.00000 0.01960 0.00000 0.00000 0.00310 0.00000
0.04801 -0.03091 -0.00432 0.00000 0.01198 0.00993 0.00000 0.01272
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 94.392E-02; max= 51.516E-01
reduced coordinates (array xred) for 8 atoms
0.512326362479 0.512326362479 0.000000000000
-0.062015997687 0.562015997687 0.500000000000
0.562015997687 -0.062015997687 0.500000000000
-0.012326362479 -0.012326362479 0.000000000000
0.420000000000 0.080000000000 0.000000000000
0.080000000000 0.420000000000 0.000000000000
0.223466296413 0.223466296413 0.500000000000
0.276533703587 0.276533703587 0.500000000000
rms dE/dt= 1.7172E+02; max dE/dt= 4.2041E+02; dE/dt below (all hartree)
1 -0.631834570189 -0.631834570189 0.000000000000
2 11.295591758572 -11.295591758572 -0.000000000000
3 -11.295591758572 11.295591758572 0.000000000000
4 0.631834570189 0.631834570189 0.000000000000
5 -7.837266100396 7.837266100396 -0.000000000000
6 7.837266100396 -7.837266100396 0.000000000000
7 420.405939565028 420.405939565029 -0.000000000000
8 -420.405939565028 -420.405939565029 0.000000000000
cartesian coordinates (angstrom) at end:
1 3.52444864698655 3.52444864698655 0.00000000000000
2 -0.42662688306952 3.86627873890452 3.43965185583500
3 3.86627873890452 -0.42662688306952 3.43965185583500
4 -0.08479679115155 -0.08479679115155 0.00000000000000
5 2.88930755890140 0.55034429693360 0.00000000000000
6 0.55034429693360 2.88930755890140 0.00000000000000
7 1.53729252234868 1.53729252234868 3.43965185583500
8 1.90235933348632 1.90235933348632 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.04860265924531 0.04860265924531 -0.00000000000000
2 -0.86889167373627 0.86889167373627 0.00000000000000
3 0.86889167373627 -0.86889167373627 -0.00000000000000
4 -0.04860265924531 -0.04860265924531 -0.00000000000000
5 0.60286662310738 -0.60286662310738 0.00000000000000
6 -0.60286662310738 0.60286662310738 -0.00000000000000
7 -32.33891842807911 -32.33891842807913 0.00000000000000
8 32.33891842807911 32.33891842807913 -0.00000000000000
frms,max,avg= 1.5250231E+01 3.2338918E+01 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 2.49924901502250 2.49924901502250 -0.00000000000000
2 -44.68020255406449 44.68020255406449 0.00000000000000
3 44.68020255406448 -44.68020255406449 -0.00000000000000
4 -2.49924901502250 -2.49924901502250 -0.00000000000000
5 31.00064558991050 -31.00064558991050 0.00000000000000
6 -31.00064558991050 31.00064558991050 -0.00000000000000
7 -1662.93390697688119 -1662.93390697688187 0.00000000000000
8 1662.93390697688119 1662.93390697688187 -0.00000000000000
frms,max,avg= 7.8419835E+02 1.6629339E+03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = 0.44811 Average Vxc (hartree)= -0.34945
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-5.79299 -4.56642 -4.43115 -3.93645 -2.95193 -1.37304 -1.27163 -1.16975
-1.01643 -0.92789 -0.77127 -0.66094 -0.54105 -0.49783 -0.41259 -0.38486
-0.28360 -0.19791 -0.10001 -0.06788 -0.01201 0.03389 0.07356 0.08906
0.13887 0.20467 0.23742 0.28310 0.29707 0.33635 0.37454 0.44811
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-5.79305 -4.56649 -4.43099 -3.93632 -2.95214 -1.37271 -1.27153 -1.16961
-1.01628 -0.92781 -0.77121 -0.66095 -0.54071 -0.49789 -0.41262 -0.38484
-0.28355 -0.19783 -0.10002 -0.06791 -0.01191 0.03389 0.07357 0.08899
0.13899 0.20470 0.23736 0.28310 0.29703 0.33629 0.37452 0.44800
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 3, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.79180366293400E+01
hartree : 7.81391456146174E+00
xc : -2.56016918793283E+01
Ewald energy : -7.04817645739837E+01
psp_core : 1.17964436789057E+01
local_psp : -5.99682048587907E+01
spherical_terms : -2.12653512837175E+01
total_energy : -1.19788617726113E+02
total_energy_eV : -3.25961405900405E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 3, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.78065256028881E+01
Ewald energy : -7.04817645739837E+01
psp_core : 1.17964436789057E+01
xc_dc : -7.13003406087403E+00
spherical_terms : 3.83326230993707E+00
total_energy_dc : -1.19788618248903E+02
total_energy_dc_eV : -3.25961407322990E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.09952113E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.09952113E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.66894557E-02 sigma(2 1)= -7.64724319E-03
-Cartesian components of stress tensor (GPa) [Pressure= -2.8331E+02 GPa]
- sigma(1 1)= 1.79454077E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.79454077E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.91020657E+02 sigma(2 1)= -2.24989625E+02
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 3, image: 1, }
comment : Linear combination of ground state results
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -1.20197698E+02
entropy : 0.00000000E+00
fermie : 4.48949146E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.13326530E-03, -7.71569283E-03, 0.00000000E+00, ]
- [ -7.71569283E-03, 6.13326530E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.69142211E-02, ]
pressure_GPa: -2.8618E+02
cartesian_forces: # hartree/bohr
- [ -2.97052682E-04, -2.97052682E-04, -2.21539781E-27, ]
- [ -8.55415531E-01, 8.55415531E-01, -3.20428757E-28, ]
- [ 8.55415531E-01, -8.55415531E-01, 9.53399560E-28, ]
- [ 2.97052682E-04, 2.97052682E-04, 3.16485401E-28, ]
- [ 5.76312321E-01, -5.76312321E-01, 5.79556765E-30, ]
- [ -5.76312321E-01, 5.76312321E-01, 6.27175235E-28, ]
- [ -3.23347888E+01, -3.23347888E+01, 3.78623368E-28, ]
- [ 3.23347888E+01, 3.23347888E+01, 2.54347434E-28, ]
force_length_stats: {min: 4.20095931E-04, max: 4.57282969E+01, mean: 1.19383715E+01, }
...
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 24, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 8, nkpt: 2, mband: 32, nsppol: 2, nspinor: 1, nspden: 2, mpw: 3667, }
cutoff_energies: {ecut: 17.0, pawecutdg: 40.0, }
electrons: {nelect: 6.40000000E+01, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 17, paral_kgb: 1, }
...
================================================================================
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - TIME STEP 1
================================================================================
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 1/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.38804124603 -2.394E+02 5.648E-06 2.927E+00 9.594E-03 9.594E-03
ETOT 2 -239.36460480913 2.344E-02 1.034E-09 5.222E-01 5.073E-03 1.467E-02
ETOT 3 -239.36461606336 -1.125E-05 7.605E-08 8.228E-02 1.462E-03 1.321E-02
ETOT 4 -239.36507155129 -4.555E-04 4.024E-09 4.622E-03 4.449E-04 1.276E-02
ETOT 5 -239.36509918356 -2.763E-05 2.410E-09 2.547E-04 3.803E-04 1.238E-02
ETOT 6 -239.36510743799 -8.254E-06 6.321E-11 6.718E-06 7.990E-05 1.230E-02
ETOT 7 -239.36510776549 -3.275E-07 3.135E-12 9.577E-07 1.572E-06 1.230E-02
ETOT 8 -239.36510784137 -7.588E-08 1.511E-12 8.516E-08 4.202E-06 1.231E-02
ETOT 9 -239.36510784707 -5.703E-09 6.406E-14 5.139E-09 4.393E-07 1.231E-02
ETOT 10 -239.36510784735 -2.814E-10 8.456E-15 1.853E-10 2.953E-07 1.230E-02
At SCF step 10, forces are converged :
for the second time, max diff in force= 2.953E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.91691047E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.91691047E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.35178422E-05 sigma(2 1)= 6.05970407E-05
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -2.814E-10, res2: 1.853E-10, residm: 8.456E-15, diffor: 2.953E-07, }
etotal : -2.39365108E+02
entropy : 0.00000000E+00
fermie : -1.00713208E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.91691047E-05, 6.05970407E-05, 0.00000000E+00, ]
- [ 6.05970407E-05, -6.91691047E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.35178422E-05, ]
pressure_GPa: 6.3569E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Na]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Na]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Na]
- [ 4.0000E-01, 1.0000E-01, 0.0000E+00, I]
- [ 1.0000E-01, 4.0000E-01, 0.0000E+00, I]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, I]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -1.23049307E-02, -1.23049307E-02, -0.00000000E+00, ]
- [ 1.00066299E-03, -1.00066299E-03, -3.10689833E-29, ]
- [ -1.00066299E-03, 1.00066299E-03, 3.10689833E-29, ]
- [ 1.23049307E-02, 1.23049307E-02, -0.00000000E+00, ]
- [ 6.46709967E-02, -6.46709967E-02, -0.00000000E+00, ]
- [ -6.46709967E-02, 6.46709967E-02, -0.00000000E+00, ]
- [ -3.19814231E-03, -3.19814231E-03, 6.21379667E-29, ]
- [ 3.19814231E-03, 3.19814231E-03, -6.21379667E-29, ]
force_length_stats: {min: 1.41515117E-03, max: 9.14586006E-02, mean: 2.86996020E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.807692 3.807692 7.615384 -0.000000
2 1.60199 3.803141 3.803141 7.606282 -0.000000
3 1.60199 3.803141 3.803141 7.606282 -0.000000
4 1.60199 3.807692 3.807692 7.615384 0.000000
5 2.30022 2.022544 2.022544 4.045088 0.000000
6 2.30022 2.022544 2.022544 4.045088 0.000000
7 2.30022 1.994814 1.994814 3.989629 -0.000000
8 2.30022 1.994814 1.994814 3.989629 -0.000000
---------------------------------------------------------------------
Sum: 23.256383 23.256383 46.512765 0.000000
Total magnetization (from the atomic spheres): 0.000000
Total magnetization (exact up - dn): 0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.513629692987019
Compensation charge over fine fft grid = 11.513395370163352
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05021 0.22824 0.00160 0.00000 0.00160 -0.00017 0.00000 -0.00017
0.22824 -0.01901 -0.00026 0.00000 -0.00026 0.00003 0.00000 0.00003
0.00160 -0.00026 -1.63274 0.00000 0.00001 0.11236 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63280 0.00000 0.00000 0.11237 0.00000
0.00160 -0.00026 0.00001 0.00000 -1.63274 -0.00000 0.00000 0.11236
-0.00017 0.00003 0.11236 0.00000 -0.00000 -0.00590 0.00000 0.00000
0.00000 0.00000 0.00000 0.11237 0.00000 0.00000 -0.00590 0.00000
-0.00017 0.00003 -0.00000 0.00000 0.11236 0.00000 0.00000 -0.00590
Atom # 1 - Spin component 2
-2.05021 0.22824 0.00160 0.00000 0.00160 -0.00017 0.00000 -0.00017
0.22824 -0.01901 -0.00026 0.00000 -0.00026 0.00003 0.00000 0.00003
0.00160 -0.00026 -1.63274 0.00000 0.00001 0.11236 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63280 0.00000 0.00000 0.11237 0.00000
0.00160 -0.00026 0.00001 0.00000 -1.63274 -0.00000 0.00000 0.11236
-0.00017 0.00003 0.11236 0.00000 -0.00000 -0.00590 0.00000 0.00000
0.00000 0.00000 0.00000 0.11237 0.00000 0.00000 -0.00590 0.00000
-0.00017 0.00003 -0.00000 0.00000 0.11236 0.00000 0.00000 -0.00590
Atom # 8 - Spin component 1
-1.04032 2.45544 0.00001 0.00000 0.00001 -0.00010 0.00000 -0.00010
2.45544 -7.37972 -0.00006 0.00000 -0.00006 0.00037 0.00000 0.00037
0.00001 -0.00006 -0.33057 0.00000 0.00000 1.33636 0.00000 -0.00001
0.00000 0.00000 0.00000 -0.33057 0.00000 0.00000 1.33638 0.00000
0.00001 -0.00006 0.00000 0.00000 -0.33057 -0.00001 0.00000 1.33636
-0.00010 0.00037 1.33636 0.00000 -0.00001 -6.50883 0.00000 0.00003
0.00000 0.00000 0.00000 1.33638 0.00000 0.00000 -6.50891 0.00000
-0.00010 0.00037 -0.00001 0.00000 1.33636 0.00003 0.00000 -6.50883
Atom # 8 - Spin component 2
-1.04032 2.45544 0.00001 0.00000 0.00001 -0.00010 0.00000 -0.00010
2.45544 -7.37972 -0.00006 0.00000 -0.00006 0.00037 0.00000 0.00037
0.00001 -0.00006 -0.33057 0.00000 0.00000 1.33636 0.00000 -0.00001
0.00000 0.00000 0.00000 -0.33057 0.00000 0.00000 1.33638 0.00000
0.00001 -0.00006 0.00000 0.00000 -0.33057 -0.00001 0.00000 1.33636
-0.00010 0.00037 1.33636 0.00000 -0.00001 -6.50883 0.00000 0.00003
0.00000 0.00000 0.00000 1.33638 0.00000 0.00000 -6.50891 0.00000
-0.00010 0.00037 -0.00001 0.00000 1.33636 0.00003 0.00000 -6.50883
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00921 0.03894 -0.00002 0.00000 -0.00002 -0.00322 0.00000 -0.00322
0.03894 0.20930 -0.00256 0.00000 -0.00256 0.12788 0.00000 0.12788
-0.00002 -0.00256 1.00697 0.00000 0.00000 0.03924 0.00000 0.00087
0.00000 0.00000 0.00000 1.00686 0.00000 0.00000 0.03718 0.00000
-0.00002 -0.00256 0.00000 0.00000 1.00697 0.00087 0.00000 0.03924
-0.00322 0.12788 0.03924 0.00000 0.00087 0.32245 0.00000 0.03933
0.00000 0.00000 0.00000 0.03718 0.00000 0.00000 0.16776 0.00000
-0.00322 0.12788 0.00087 0.00000 0.03924 0.03933 0.00000 0.32245
Atom # 1 - Spin component 2
1.00921 0.03894 -0.00002 0.00000 -0.00002 -0.00322 0.00000 -0.00322
0.03894 0.20930 -0.00256 0.00000 -0.00256 0.12788 0.00000 0.12788
-0.00002 -0.00256 1.00697 0.00000 0.00000 0.03924 0.00000 0.00087
0.00000 0.00000 0.00000 1.00686 0.00000 0.00000 0.03718 0.00000
-0.00002 -0.00256 0.00000 0.00000 1.00697 0.00087 0.00000 0.03924
-0.00322 0.12788 0.03924 0.00000 0.00087 0.32245 0.00000 0.03933
0.00000 0.00000 0.00000 0.03718 0.00000 0.00000 0.16776 0.00000
-0.00322 0.12788 0.00087 0.00000 0.03924 0.03933 0.00000 0.32245
Atom # 8 - Spin component 1
0.97706 0.00377 -0.00428 0.00000 -0.00428 0.00000 0.00000 0.00000
0.00377 0.00008 0.00068 0.00000 0.00068 0.00000 0.00000 0.00000
-0.00428 0.00068 0.89062 0.00000 -0.00043 0.00404 0.00000 -0.00002
0.00000 0.00000 0.00000 0.89307 0.00000 0.00000 0.00396 0.00000
-0.00428 0.00068 -0.00043 0.00000 0.89062 -0.00002 0.00000 0.00404
0.00000 0.00000 0.00404 0.00000 -0.00002 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00396 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00002 0.00000 0.00404 -0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97706 0.00377 -0.00428 0.00000 -0.00428 0.00000 0.00000 0.00000
0.00377 0.00008 0.00068 0.00000 0.00068 0.00000 0.00000 0.00000
-0.00428 0.00068 0.89062 0.00000 -0.00043 0.00404 0.00000 -0.00002
0.00000 0.00000 0.00000 0.89307 0.00000 0.00000 0.00396 0.00000
-0.00428 0.00068 -0.00043 0.00000 0.89062 -0.00002 0.00000 0.00404
0.00000 0.00000 0.00404 0.00000 -0.00002 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00396 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00002 0.00000 0.00404 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.522E-17; max= 84.557E-16
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.000000000000
0.400000000000 0.100000000000 0.000000000000
0.100000000000 0.400000000000 0.000000000000
0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 3.4983E-01; max dE/dt= 8.4072E-01; dE/dt below (all hartree)
1 0.159964099406 0.159964099406 0.000000000000
2 -0.013008618873 0.013008618873 0.000000000000
3 0.013008618873 -0.013008618873 -0.000000000000
4 -0.159964099406 -0.159964099406 0.000000000000
5 -0.840722957012 0.840722957012 0.000000000000
6 0.840722957012 -0.840722957012 0.000000000000
7 0.041575850055 0.041575850055 -0.000000000000
8 -0.041575850055 -0.041575850055 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 3.43965185583500 3.43965185583500
3 3.43965185583500 0.00000000000000 3.43965185583500
4 3.43965185583500 3.43965185583500 0.00000000000000
5 2.75172148466800 0.68793037116700 0.00000000000000
6 0.68793037116700 2.75172148466800 0.00000000000000
7 0.00000000000000 0.00000000000000 3.43965185583500
8 3.43965185583500 3.43965185583500 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.01230493072352 -0.01230493072352 -0.00000000000000
2 0.00100066299025 -0.00100066299025 -0.00000000000000
3 -0.00100066299025 0.00100066299025 0.00000000000000
4 0.01230493072352 0.01230493072352 -0.00000000000000
5 0.06467099669322 -0.06467099669322 -0.00000000000000
6 -0.06467099669322 0.06467099669322 -0.00000000000000
7 -0.00319814231190 -0.00319814231190 0.00000000000000
8 0.00319814231190 0.00319814231190 -0.00000000000000
frms,max,avg= 6.0118542E-03 1.2304931E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.63274492524062 -0.63274492524062 -0.00000000000000
2 0.05145615551888 -0.05145615551888 -0.00000000000000
3 -0.05145615551888 0.05145615551888 0.00000000000000
4 0.63274492524062 0.63274492524062 -0.00000000000000
5 3.32551607866302 -3.32551607866302 -0.00000000000000
6 -3.32551607866302 3.32551607866302 -0.00000000000000
7 -0.16445507606041 -0.16445507606041 0.00000000000000
8 0.16445507606041 0.16445507606041 -0.00000000000000
frms,max,avg= 3.0914195E-01 6.3274493E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.10071 Average Vxc (hartree)= -0.25291
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03531 -2.03531 -2.02824 -2.02824 -1.00292 -1.00292 -1.00285 -1.00284
-1.00276 -1.00275 -0.99679 -0.99667 -0.99603 -0.99601 -0.99570 -0.99569
-0.57630 -0.54942 -0.54740 -0.52606 -0.24353 -0.22568 -0.21892 -0.20965
-0.19366 -0.18651 -0.18090 -0.17787 -0.16996 -0.16931 -0.16030 -0.10071
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03531 -2.03531 -2.02824 -2.02824 -1.00292 -1.00292 -1.00285 -1.00284
-1.00276 -1.00275 -0.99679 -0.99667 -0.99603 -0.99601 -0.99570 -0.99569
-0.57630 -0.54942 -0.54740 -0.52606 -0.24353 -0.22568 -0.21892 -0.20965
-0.19366 -0.18651 -0.18090 -0.17787 -0.16996 -0.16931 -0.16030 -0.10071
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.00816724431475E+01
hartree : 8.80958015765490E+01
xc : -2.78743476778652E+01
Ewald energy : -1.09346211998853E+02
psp_core : 1.17964436789057E+01
local_psp : -1.88835668134894E+02
spherical_terms : -6.32827999612529E+01
total_energy : -2.39365110074263E+02
total_energy_eV : -6.51345589292193E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91213130435590E+01
Ewald energy : -1.09346211998853E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.67821767108086E+01
spherical_terms : -5.91184977303605E+00
total_energy_dc : -2.39365107847351E+02
total_energy_dc_eV : -6.51345583232456E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.91691047E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.91691047E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.35178422E-05 sigma(2 1)= 6.05970407E-05
-Cartesian components of stress tensor (GPa) [Pressure= 6.3569E-01 GPa]
- sigma(1 1)= -2.03502498E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.03502498E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.16296923E+00 sigma(2 1)= 1.78282619E+00
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 2/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.38474280062 -2.394E+02 5.648E-06 2.862E+00 9.684E-03 9.684E-03
ETOT 2 -239.36194419224 2.280E-02 9.849E-10 5.102E-01 4.970E-03 1.465E-02
ETOT 3 -239.36200659308 -6.240E-05 7.034E-08 8.056E-02 1.429E-03 1.323E-02
ETOT 4 -239.36245875973 -4.522E-04 3.869E-09 4.486E-03 4.549E-04 1.277E-02
ETOT 5 -239.36248734465 -2.858E-05 2.341E-09 2.495E-04 3.769E-04 1.239E-02
ETOT 6 -239.36249557310 -8.228E-06 6.601E-11 6.772E-06 7.873E-05 1.231E-02
ETOT 7 -239.36249590824 -3.351E-07 3.857E-12 9.662E-07 1.542E-06 1.232E-02
ETOT 8 -239.36249598726 -7.902E-08 1.616E-12 8.515E-08 4.250E-06 1.232E-02
ETOT 9 -239.36249599308 -5.822E-09 7.387E-14 5.282E-09 4.759E-07 1.232E-02
ETOT 10 -239.36249599337 -2.844E-10 6.309E-15 2.024E-10 2.999E-07 1.232E-02
At SCF step 10, forces are converged :
for the second time, max diff in force= 2.999E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.78813827E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.78813827E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.37507928E-05 sigma(2 1)= 5.91434929E-05
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -2.844E-10, res2: 2.024E-10, residm: 6.309E-15, diffor: 2.999E-07, }
etotal : -2.39362496E+02
entropy : 0.00000000E+00
fermie : -1.01111971E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.78813827E-05, 5.91434929E-05, 0.00000000E+00, ]
- [ 5.91434929E-05, -6.78813827E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.37507928E-05, ]
pressure_GPa: 6.0815E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Na]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Na]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Na]
- [ 4.0000E-01, 1.0000E-01, 0.0000E+00, I]
- [ 1.0000E-01, 4.0000E-01, 0.0000E+00, I]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, I]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -1.23198245E-02, -1.23198245E-02, -0.00000000E+00, ]
- [ 9.99792061E-04, -9.99792061E-04, -3.10689833E-29, ]
- [ -9.99792061E-04, 9.99792061E-04, 3.10689833E-29, ]
- [ 1.23198245E-02, 1.23198245E-02, -0.00000000E+00, ]
- [ 6.38888438E-02, -6.38888438E-02, -4.97103734E-28, ]
- [ -6.38888438E-02, 6.38888438E-02, 4.97103734E-28, ]
- [ -3.20508671E-03, -3.20508671E-03, -0.00000000E+00, ]
- [ 3.20508671E-03, 3.20508671E-03, -0.00000000E+00, ]
force_length_stats: {min: 1.41391949E-03, max: 9.03524694E-02, mean: 2.84304822E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.807651 3.807667 7.615318 -0.000015
2 1.60199 3.803114 3.803116 7.606230 -0.000002
3 1.60199 3.803114 3.803116 7.606230 -0.000002
4 1.60199 3.807651 3.807667 7.615318 -0.000015
5 2.30022 2.018754 2.024667 4.043422 -0.005913
6 2.30022 2.018754 2.024667 4.043422 -0.005913
7 2.30022 1.994358 1.994529 3.988887 -0.000171
8 2.30022 1.994358 1.994529 3.988887 -0.000171
---------------------------------------------------------------------
Sum: 23.247754 23.259957 46.507711 -0.012203
Total magnetization (from the atomic spheres): -0.012203
Total magnetization (exact up - dn): -0.025000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.513851461763165
Compensation charge over fine fft grid = 11.513617225612368
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05024 0.22825 0.00160 0.00000 0.00160 -0.00017 0.00000 -0.00017
0.22825 -0.01901 -0.00026 0.00000 -0.00026 0.00003 0.00000 0.00003
0.00160 -0.00026 -1.63280 0.00000 0.00001 0.11237 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63285 0.00000 0.00000 0.11237 0.00000
0.00160 -0.00026 0.00001 0.00000 -1.63280 -0.00000 0.00000 0.11237
-0.00017 0.00003 0.11237 0.00000 -0.00000 -0.00590 0.00000 0.00000
0.00000 0.00000 0.00000 0.11237 0.00000 0.00000 -0.00590 0.00000
-0.00017 0.00003 -0.00000 0.00000 0.11237 0.00000 0.00000 -0.00590
Atom # 1 - Spin component 2
-2.05024 0.22825 0.00160 0.00000 0.00160 -0.00017 0.00000 -0.00017
0.22825 -0.01901 -0.00026 0.00000 -0.00026 0.00003 0.00000 0.00003
0.00160 -0.00026 -1.63280 0.00000 0.00001 0.11237 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63285 0.00000 0.00000 0.11237 0.00000
0.00160 -0.00026 0.00001 0.00000 -1.63280 -0.00000 0.00000 0.11237
-0.00017 0.00003 0.11237 0.00000 -0.00000 -0.00590 0.00000 0.00000
0.00000 0.00000 0.00000 0.11237 0.00000 0.00000 -0.00590 0.00000
-0.00017 0.00003 -0.00000 0.00000 0.11237 0.00000 0.00000 -0.00590
Atom # 8 - Spin component 1
-1.04043 2.45576 0.00001 0.00000 0.00001 -0.00010 0.00000 -0.00010
2.45576 -7.38057 -0.00006 0.00000 -0.00006 0.00037 0.00000 0.00037
0.00001 -0.00006 -0.33059 0.00000 0.00000 1.33648 0.00000 -0.00001
0.00000 0.00000 0.00000 -0.33059 0.00000 0.00000 1.33650 0.00000
0.00001 -0.00006 0.00000 0.00000 -0.33059 -0.00001 0.00000 1.33648
-0.00010 0.00037 1.33648 0.00000 -0.00001 -6.50939 0.00000 0.00003
0.00000 0.00000 0.00000 1.33650 0.00000 0.00000 -6.50946 0.00000
-0.00010 0.00037 -0.00001 0.00000 1.33648 0.00003 0.00000 -6.50939
Atom # 8 - Spin component 2
-1.04043 2.45575 0.00001 0.00000 0.00001 -0.00010 0.00000 -0.00010
2.45575 -7.38056 -0.00006 0.00000 -0.00006 0.00037 0.00000 0.00037
0.00001 -0.00006 -0.33059 0.00000 0.00000 1.33648 0.00000 -0.00001
0.00000 0.00000 0.00000 -0.33059 0.00000 0.00000 1.33649 0.00000
0.00001 -0.00006 0.00000 0.00000 -0.33059 -0.00001 0.00000 1.33648
-0.00010 0.00037 1.33648 0.00000 -0.00001 -6.50939 0.00000 0.00003
0.00000 0.00000 0.00000 1.33649 0.00000 0.00000 -6.50944 0.00000
-0.00010 0.00037 -0.00001 0.00000 1.33648 0.00003 0.00000 -6.50939
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00921 0.03893 -0.00002 0.00000 -0.00002 -0.00321 0.00000 -0.00321
0.03893 0.20862 -0.00255 0.00000 -0.00255 0.12807 0.00000 0.12807
-0.00002 -0.00255 1.00697 0.00000 0.00001 0.03929 0.00000 0.00090
0.00000 0.00000 0.00000 1.00685 0.00000 0.00000 0.03705 0.00000
-0.00002 -0.00255 0.00001 0.00000 1.00697 0.00090 0.00000 0.03929
-0.00321 0.12807 0.03929 0.00000 0.00090 0.32135 0.00000 0.03961
0.00000 0.00000 0.00000 0.03705 0.00000 0.00000 0.16793 0.00000
-0.00321 0.12807 0.00090 0.00000 0.03929 0.03961 0.00000 0.32135
Atom # 1 - Spin component 2
1.00921 0.03893 -0.00002 0.00000 -0.00002 -0.00321 0.00000 -0.00321
0.03893 0.20869 -0.00255 0.00000 -0.00255 0.12778 0.00000 0.12778
-0.00002 -0.00255 1.00697 0.00000 0.00001 0.03928 0.00000 0.00091
0.00000 0.00000 0.00000 1.00685 0.00000 0.00000 0.03705 0.00000
-0.00002 -0.00255 0.00001 0.00000 1.00697 0.00091 0.00000 0.03928
-0.00321 0.12778 0.03928 0.00000 0.00091 0.32174 0.00000 0.03938
0.00000 0.00000 0.00000 0.03705 0.00000 0.00000 0.16791 0.00000
-0.00321 0.12778 0.00091 0.00000 0.03928 0.03938 0.00000 0.32174
Atom # 8 - Spin component 1
0.97704 0.00378 -0.00430 0.00000 -0.00430 0.00000 0.00000 0.00000
0.00378 0.00008 0.00069 0.00000 0.00069 0.00000 0.00000 0.00000
-0.00430 0.00069 0.89047 0.00000 -0.00046 0.00404 0.00000 -0.00002
0.00000 0.00000 0.00000 0.89246 0.00000 0.00000 0.00396 0.00000
-0.00430 0.00069 -0.00046 0.00000 0.89047 -0.00002 0.00000 0.00404
0.00000 0.00000 0.00404 0.00000 -0.00002 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00396 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00002 0.00000 0.00404 -0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97704 0.00378 -0.00427 0.00000 -0.00427 0.00000 0.00000 0.00000
0.00378 0.00008 0.00068 0.00000 0.00068 0.00000 0.00000 0.00000
-0.00427 0.00068 0.89053 0.00000 -0.00044 0.00404 0.00000 -0.00002
0.00000 0.00000 0.00000 0.89269 0.00000 0.00000 0.00396 0.00000
-0.00427 0.00068 -0.00044 0.00000 0.89053 -0.00002 0.00000 0.00404
0.00000 0.00000 0.00404 0.00000 -0.00002 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00396 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00002 0.00000 0.00404 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.461E-17; max= 63.094E-16
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.000000000000
0.400000000000 0.100000000000 0.000000000000
0.100000000000 0.400000000000 0.000000000000
0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 3.4578E-01; max dE/dt= 8.3055E-01; dE/dt below (all hartree)
1 0.160157718435 0.160157718435 0.000000000000
2 -0.012997296796 0.012997296796 0.000000000000
3 0.012997296796 -0.012997296796 -0.000000000000
4 -0.160157718435 -0.160157718435 0.000000000000
5 -0.830554969608 0.830554969608 0.000000000000
6 0.830554969608 -0.830554969608 -0.000000000000
7 0.041666127223 0.041666127223 0.000000000000
8 -0.041666127223 -0.041666127223 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 3.43965185583500 3.43965185583500
3 3.43965185583500 0.00000000000000 3.43965185583500
4 3.43965185583500 3.43965185583500 0.00000000000000
5 2.75172148466800 0.68793037116700 0.00000000000000
6 0.68793037116700 2.75172148466800 0.00000000000000
7 0.00000000000000 0.00000000000000 3.43965185583500
8 3.43965185583500 3.43965185583500 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.01231982449498 -0.01231982449498 -0.00000000000000
2 0.00099979206122 -0.00099979206122 -0.00000000000000
3 -0.00099979206122 0.00099979206122 0.00000000000000
4 0.01231982449498 0.01231982449498 -0.00000000000000
5 0.06388884381602 -0.06388884381602 -0.00000000000000
6 -0.06388884381602 0.06388884381602 0.00000000000000
7 -0.00320508670947 -0.00320508670947 -0.00000000000000
8 0.00320508670947 0.00320508670947 -0.00000000000000
frms,max,avg= 6.0194175E-03 1.2319824E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.63351079369797 -0.63351079369797 -0.00000000000000
2 0.05141137055091 -0.05141137055091 -0.00000000000000
3 -0.05141137055091 0.05141137055091 0.00000000000000
4 0.63351079369797 0.63351079369797 -0.00000000000000
5 3.28529616398579 -3.28529616398579 -0.00000000000000
6 -3.28529616398579 3.28529616398579 0.00000000000000
7 -0.16481217131107 -0.16481217131107 -0.00000000000000
8 0.16481217131107 0.16481217131107 -0.00000000000000
frms,max,avg= 3.0953087E-01 6.3351079E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.10111 Average Vxc (hartree)= -0.25276
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03488 -2.03488 -2.02834 -2.02833 -1.00251 -1.00251 -1.00241 -1.00240
-1.00233 -1.00232 -0.99691 -0.99679 -0.99613 -0.99611 -0.99577 -0.99577
-0.57686 -0.54900 -0.54698 -0.52661 -0.24401 -0.22586 -0.21907 -0.20929
-0.19326 -0.18612 -0.18067 -0.17783 -0.16985 -0.16935 -0.16051 -0.10111
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03488 -2.03488 -2.02834 -2.02833 -1.00251 -1.00251 -1.00241 -1.00240
-1.00233 -1.00232 -0.99691 -0.99679 -0.99614 -0.99612 -0.99577 -0.99577
-0.57709 -0.54901 -0.54699 -0.52685 -0.24439 -0.22596 -0.21917 -0.20930
-0.19327 -0.18613 -0.18070 -0.17789 -0.16990 -0.16942 -0.16061 -0.10165
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.00742183413010E+01
hartree : 8.80968637693800E+01
xc : -2.78667835488907E+01
Ewald energy : -1.09346211998853E+02
psp_core : 1.17964436789057E+01
local_psp : -1.88836146751125E+02
spherical_terms : -6.32808820180889E+01
total_energy : -2.39362498527371E+02
total_energy_eV : -6.51338482911697E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91157656414593E+01
Ewald energy : -1.09346211998853E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.67854184714210E+01
spherical_terms : -5.91154356054161E+00
total_energy_dc : -2.39362495993369E+02
total_energy_dc_eV : -6.51338476016328E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.78813827E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.78813827E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.37507928E-05 sigma(2 1)= 5.91434929E-05
-Cartesian components of stress tensor (GPa) [Pressure= 6.0815E-01 GPa]
- sigma(1 1)= -1.99713889E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.99713889E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.16982287E+00 sigma(2 1)= 1.74006134E+00
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 3/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.38144435520 -2.394E+02 5.648E-06 2.801E+00 9.774E-03 9.774E-03
ETOT 2 -239.35927719414 2.217E-02 9.387E-10 4.988E-01 4.869E-03 1.464E-02
ETOT 3 -239.35938800030 -1.108E-04 6.473E-08 7.886E-02 1.397E-03 1.325E-02
ETOT 4 -239.35983710835 -4.491E-04 3.720E-09 4.359E-03 4.642E-04 1.278E-02
ETOT 5 -239.35986667611 -2.957E-05 2.277E-09 2.447E-04 3.737E-04 1.241E-02
ETOT 6 -239.35987489697 -8.221E-06 6.944E-11 6.871E-06 7.752E-05 1.233E-02
ETOT 7 -239.35987524101 -3.440E-07 4.643E-12 9.847E-07 1.539E-06 1.233E-02
ETOT 8 -239.35987532367 -8.266E-08 1.708E-12 8.480E-08 4.372E-06 1.234E-02
ETOT 9 -239.35987532953 -5.869E-09 9.759E-14 5.372E-09 5.236E-07 1.234E-02
ETOT 10 -239.35987532983 -2.926E-10 3.517E-15 2.360E-10 3.093E-07 1.234E-02
At SCF step 10, forces are converged :
for the second time, max diff in force= 3.093E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.65902218E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.65902218E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.39911388E-05 sigma(2 1)= 5.76840147E-05
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -2.926E-10, res2: 2.360E-10, residm: 3.517E-15, diffor: 3.093E-07, }
etotal : -2.39359875E+02
entropy : 0.00000000E+00
fermie : -1.01513127E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.65902218E-05, 5.76840147E-05, 0.00000000E+00, ]
- [ 5.76840147E-05, -6.65902218E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.39911388E-05, ]
pressure_GPa: 5.8047E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Na]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Na]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Na]
- [ 4.0000E-01, 1.0000E-01, 0.0000E+00, I]
- [ 1.0000E-01, 4.0000E-01, 0.0000E+00, I]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, I]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -1.23356106E-02, -1.23356106E-02, 3.88362292E-30, ]
- [ 9.98660863E-04, -9.98660863E-04, -8.93233271E-29, ]
- [ -9.98660863E-04, 9.98660863E-04, 6.60215896E-29, ]
- [ 1.23356106E-02, 1.23356106E-02, 3.88362292E-30, ]
- [ 6.31023956E-02, -6.31023956E-02, -4.93220111E-28, ]
- [ -6.31023956E-02, 6.31023956E-02, 5.00987356E-28, ]
- [ -3.21163939E-03, -3.21163939E-03, -5.82543438E-29, ]
- [ 3.21163939E-03, 3.21163939E-03, 6.60215896E-29, ]
force_length_stats: {min: 1.41231974E-03, max: 8.92402637E-02, mean: 2.81599288E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.807610 3.807641 7.615251 -0.000030
2 1.60199 3.803086 3.803091 7.606177 -0.000005
3 1.60199 3.803086 3.803091 7.606177 -0.000005
4 1.60199 3.807610 3.807641 7.615251 -0.000030
5 2.30022 2.014947 2.026796 4.041743 -0.011849
6 2.30022 2.014947 2.026796 4.041743 -0.011849
7 2.30022 1.993900 1.994243 3.988143 -0.000343
8 2.30022 1.993900 1.994243 3.988143 -0.000343
---------------------------------------------------------------------
Sum: 23.239089 23.263542 46.502631 -0.024453
Total magnetization (from the atomic spheres): -0.024453
Total magnetization (exact up - dn): -0.050000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.514068732272257
Compensation charge over fine fft grid = 11.513834721993810
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05027 0.22826 0.00160 0.00000 0.00160 -0.00017 0.00000 -0.00017
0.22826 -0.01901 -0.00026 0.00000 -0.00026 0.00003 0.00000 0.00003
0.00160 -0.00026 -1.63285 0.00000 0.00001 0.11237 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63290 0.00000 0.00000 0.11238 0.00000
0.00160 -0.00026 0.00001 0.00000 -1.63285 -0.00000 0.00000 0.11237
-0.00017 0.00003 0.11237 0.00000 -0.00000 -0.00590 0.00000 0.00000
0.00000 0.00000 0.00000 0.11238 0.00000 0.00000 -0.00590 0.00000
-0.00017 0.00003 -0.00000 0.00000 0.11237 0.00000 0.00000 -0.00590
Atom # 1 - Spin component 2
-2.05027 0.22826 0.00160 0.00000 0.00160 -0.00017 0.00000 -0.00017
0.22826 -0.01901 -0.00026 0.00000 -0.00026 0.00003 0.00000 0.00003
0.00160 -0.00026 -1.63286 0.00000 0.00001 0.11237 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63290 0.00000 0.00000 0.11238 0.00000
0.00160 -0.00026 0.00001 0.00000 -1.63286 -0.00000 0.00000 0.11237
-0.00017 0.00003 0.11237 0.00000 -0.00000 -0.00590 0.00000 0.00000
0.00000 0.00000 0.00000 0.11238 0.00000 0.00000 -0.00590 0.00000
-0.00017 0.00003 -0.00000 0.00000 0.11237 0.00000 0.00000 -0.00590
Atom # 8 - Spin component 1
-1.04055 2.45608 0.00001 0.00000 0.00001 -0.00010 0.00000 -0.00010
2.45608 -7.38142 -0.00006 0.00000 -0.00006 0.00037 0.00000 0.00037
0.00001 -0.00006 -0.33061 0.00000 0.00000 1.33660 0.00000 -0.00001
0.00000 0.00000 0.00000 -0.33062 0.00000 0.00000 1.33661 0.00000
0.00001 -0.00006 0.00000 0.00000 -0.33061 -0.00001 0.00000 1.33660
-0.00010 0.00037 1.33660 0.00000 -0.00001 -6.50996 0.00000 0.00003
0.00000 0.00000 0.00000 1.33661 0.00000 0.00000 -6.51001 0.00000
-0.00010 0.00037 -0.00001 0.00000 1.33660 0.00003 0.00000 -6.50996
Atom # 8 - Spin component 2
-1.04055 2.45607 0.00001 0.00000 0.00001 -0.00010 0.00000 -0.00010
2.45607 -7.38141 -0.00007 0.00000 -0.00007 0.00037 0.00000 0.00037
0.00001 -0.00007 -0.33061 0.00000 0.00000 1.33660 0.00000 -0.00001
0.00000 0.00000 0.00000 -0.33061 0.00000 0.00000 1.33661 0.00000
0.00001 -0.00007 0.00000 0.00000 -0.33061 -0.00001 0.00000 1.33660
-0.00010 0.00037 1.33660 0.00000 -0.00001 -6.50994 0.00000 0.00003
0.00000 0.00000 0.00000 1.33661 0.00000 0.00000 -6.50998 0.00000
-0.00010 0.00037 -0.00001 0.00000 1.33660 0.00003 0.00000 -6.50994
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00921 0.03893 -0.00002 0.00000 -0.00002 -0.00319 0.00000 -0.00319
0.03893 0.20796 -0.00255 0.00000 -0.00255 0.12825 0.00000 0.12825
-0.00002 -0.00255 1.00697 0.00000 0.00001 0.03933 0.00000 0.00093
0.00000 0.00000 0.00000 1.00684 0.00000 0.00000 0.03693 0.00000
-0.00002 -0.00255 0.00001 0.00000 1.00697 0.00093 0.00000 0.03933
-0.00319 0.12825 0.03933 0.00000 0.00093 0.32026 0.00000 0.03990
0.00000 0.00000 0.00000 0.03693 0.00000 0.00000 0.16809 0.00000
-0.00319 0.12825 0.00093 0.00000 0.03933 0.03990 0.00000 0.32026
Atom # 1 - Spin component 2
1.00921 0.03893 -0.00002 0.00000 -0.00002 -0.00319 0.00000 -0.00319
0.03893 0.20808 -0.00254 0.00000 -0.00254 0.12769 0.00000 0.12769
-0.00002 -0.00254 1.00697 0.00000 0.00001 0.03931 0.00000 0.00094
0.00000 0.00000 0.00000 1.00684 0.00000 0.00000 0.03692 0.00000
-0.00002 -0.00254 0.00001 0.00000 1.00697 0.00094 0.00000 0.03931
-0.00319 0.12769 0.03931 0.00000 0.00094 0.32103 0.00000 0.03943
0.00000 0.00000 0.00000 0.03692 0.00000 0.00000 0.16806 0.00000
-0.00319 0.12769 0.00094 0.00000 0.03931 0.03943 0.00000 0.32103
Atom # 8 - Spin component 1
0.97701 0.00378 -0.00431 0.00000 -0.00431 0.00000 0.00000 0.00000
0.00378 0.00008 0.00069 0.00000 0.00069 0.00000 0.00000 0.00000
-0.00431 0.00069 0.89032 0.00000 -0.00048 0.00403 0.00000 -0.00002
0.00000 0.00000 0.00000 0.89186 0.00000 0.00000 0.00396 0.00000
-0.00431 0.00069 -0.00048 0.00000 0.89032 -0.00002 0.00000 0.00403
0.00000 0.00000 0.00403 0.00000 -0.00002 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00396 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00002 0.00000 0.00403 -0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97702 0.00378 -0.00427 0.00000 -0.00427 0.00000 0.00000 0.00000
0.00378 0.00008 0.00068 0.00000 0.00068 0.00000 0.00000 0.00000
-0.00427 0.00068 0.89045 0.00000 -0.00045 0.00403 0.00000 -0.00002
0.00000 0.00000 0.00000 0.89231 0.00000 0.00000 0.00396 0.00000
-0.00427 0.00068 -0.00045 0.00000 0.89045 -0.00002 0.00000 0.00403
0.00000 0.00000 0.00403 0.00000 -0.00002 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00396 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00002 0.00000 0.00403 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 77.882E-18; max= 35.168E-16
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.000000000000
0.400000000000 0.100000000000 0.000000000000
0.100000000000 0.400000000000 0.000000000000
0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 3.4170E-01; max dE/dt= 8.2033E-01; dE/dt below (all hartree)
1 0.160362937574 0.160362937574 0.000000000000
2 -0.012982591224 0.012982591224 0.000000000000
3 0.012982591224 -0.012982591224 -0.000000000000
4 -0.160362937574 -0.160362937574 0.000000000000
5 -0.820331143298 0.820331143298 0.000000000000
6 0.820331143298 -0.820331143298 -0.000000000000
7 0.041751312129 0.041751312129 0.000000000000
8 -0.041751312129 -0.041751312129 -0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 3.43965185583500 3.43965185583500
3 3.43965185583500 0.00000000000000 3.43965185583500
4 3.43965185583500 3.43965185583500 0.00000000000000
5 2.75172148466800 0.68793037116700 0.00000000000000
6 0.68793037116700 2.75172148466800 0.00000000000000
7 0.00000000000000 0.00000000000000 3.43965185583500
8 3.43965185583500 3.43965185583500 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.01233561058264 -0.01233561058264 0.00000000000000
2 0.00099866086341 -0.00099866086341 -0.00000000000000
3 -0.00099866086341 0.00099866086341 0.00000000000000
4 0.01233561058264 0.01233561058264 0.00000000000000
5 0.06310239563831 -0.06310239563831 -0.00000000000000
6 -0.06310239563831 0.06310239563831 0.00000000000000
7 -0.00321163939455 -0.00321163939455 -0.00000000000000
8 0.00321163939455 0.00321163939455 0.00000000000000
frms,max,avg= 6.0273311E-03 1.2335611E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.63432254689528 -0.63432254689528 0.00000000000000
2 0.05135320202573 -0.05135320202573 -0.00000000000000
3 -0.05135320202573 0.05135320202573 0.00000000000000
4 0.63432254689528 0.63432254689528 0.00000000000000
5 3.24485537609392 -3.24485537609392 -0.00000000000000
6 -3.24485537609392 3.24485537609392 0.00000000000000
7 -0.16514912389696 -0.16514912389696 -0.00000000000000
8 0.16514912389696 0.16514912389696 0.00000000000000
frms,max,avg= 3.0993780E-01 6.3432255E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.10151 Average Vxc (hartree)= -0.25261
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03445 -2.03444 -2.02843 -2.02843 -1.00210 -1.00210 -1.00197 -1.00196
-1.00189 -1.00188 -0.99702 -0.99690 -0.99624 -0.99622 -0.99585 -0.99585
-0.57742 -0.54859 -0.54657 -0.52718 -0.24451 -0.22605 -0.21923 -0.20892
-0.19286 -0.18573 -0.18043 -0.17784 -0.16974 -0.16937 -0.16072 -0.10151
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03445 -2.03445 -2.02844 -2.02843 -1.00211 -1.00210 -1.00197 -1.00196
-1.00189 -1.00188 -0.99703 -0.99691 -0.99624 -0.99622 -0.99585 -0.99585
-0.57789 -0.54860 -0.54658 -0.52766 -0.24526 -0.22625 -0.21942 -0.20895
-0.19288 -0.18576 -0.18049 -0.17797 -0.16984 -0.16950 -0.16092 -0.10259
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.00667444030174E+01
hartree : 8.80978990449740E+01
xc : -2.78592199192305E+01
Ewald energy : -1.09346211998853E+02
psp_core : 1.17964436789057E+01
local_psp : -1.88836574924714E+02
spherical_terms : -6.32789587785944E+01
total_energy : -2.39359878494495E+02
total_energy_eV : -6.51331353439666E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91102371100467E+01
Ewald energy : -1.09346211998853E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.67886324245966E+01
spherical_terms : -5.91123747523610E+00
total_energy_dc : -2.39359875329827E+02
total_energy_dc_eV : -6.51331344828166E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.65902218E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.65902218E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.39911388E-05 sigma(2 1)= 5.76840147E-05
-Cartesian components of stress tensor (GPa) [Pressure= 5.8047E-01 GPa]
- sigma(1 1)= -1.95915164E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.95915164E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.17689409E+00 sigma(2 1)= 1.69712202E+00
------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES:
Moving images of the cell...
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 1, }
comment : Linear combination of ground state results
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -2.39260810E+02
entropy : 0.00000000E+00
fermie : -1.16615862E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.77289998E-05, 2.57373585E-06, 0.00000000E+00, ]
- [ 2.57373585E-06, -1.77289998E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.26879584E-05, ]
pressure_GPa: -4.6318E-01
cartesian_forces: # hartree/bohr
- [ -1.28828353E-02, -1.28828353E-02, -7.76724584E-29, ]
- [ 9.71031204E-04, -9.71031204E-04, 1.13401789E-27, ]
- [ -9.71031204E-04, 9.71031204E-04, -6.67983142E-28, ]
- [ 1.28828353E-02, 1.28828353E-02, -7.76724584E-29, ]
- [ 3.34707876E-02, -3.34707876E-02, -2.99038965E-26, ]
- [ -3.34707876E-02, 3.34707876E-02, 2.97485516E-26, ]
- [ -3.48375246E-03, -3.48375246E-03, -2.50105316E-27, ]
- [ 3.48375246E-03, 3.48375246E-03, 2.34570824E-27, ]
force_length_stats: {min: 1.37324550E-03, max: 4.73348418E-02, mean: 1.79634844E-02, }
...
================================================================================
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - TIME STEP 2
================================================================================
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 1/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 2, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.36564593075 -2.394E+02 8.143E-06 6.840E-04 1.196E-02 1.196E-02
ETOT 2 -239.36578421443 -1.383E-04 1.011E-10 1.835E-04 1.024E-04 1.189E-02
ETOT 3 -239.36578503685 -8.224E-07 2.428E-11 1.492E-05 6.556E-05 1.195E-02
ETOT 4 -239.36578526749 -2.306E-07 4.505E-13 9.368E-07 3.444E-05 1.199E-02
ETOT 5 -239.36578528921 -2.172E-08 8.130E-14 1.375E-07 5.937E-06 1.199E-02
ETOT 6 -239.36578529268 -3.472E-09 1.720E-13 1.376E-08 1.025E-06 1.199E-02
ETOT 7 -239.36578529348 -7.994E-10 1.069E-14 8.505E-10 2.844E-07 1.199E-02
ETOT 8 -239.36578529354 -5.866E-11 6.474E-16 7.679E-11 8.841E-08 1.199E-02
At SCF step 8, forces are converged :
for the second time, max diff in force= 8.841E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.67616943E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.67616943E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.38339439E-05 sigma(2 1)= 6.11794410E-05
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 2, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -5.866E-11, res2: 7.679E-11, residm: 6.474E-16, diffor: 8.841E-08, }
etotal : -2.39365785E+02
entropy : 0.00000000E+00
fermie : -1.00651370E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.67616943E-05, 6.11794410E-05, 0.00000000E+00, ]
- [ 6.11794410E-05, -6.67616943E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.38339439E-05, ]
pressure_GPa: 5.8537E-01
xred :
- [ -9.9099E-04, -9.9099E-04, -5.9748E-30, Na]
- [ 7.4695E-05, 4.9993E-01, 5.0000E-01, Na]
- [ 4.9993E-01, 7.4695E-05, 5.0000E-01, Na]
- [ 5.0099E-01, 5.0099E-01, -5.9748E-30, Na]
- [ 4.0000E-01, 1.0000E-01, 0.0000E+00, I]
- [ 1.0000E-01, 4.0000E-01, 0.0000E+00, I]
- [ -2.6798E-04, -2.6798E-04, 5.0000E-01, I]
- [ 5.0027E-01, 5.0027E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -1.19914718E-02, -1.19914718E-02, 3.10689833E-29, ]
- [ 1.01842003E-03, -1.01842003E-03, 1.55344917E-29, ]
- [ -1.01842003E-03, 1.01842003E-03, -1.55344917E-29, ]
- [ 1.19914718E-02, 1.19914718E-02, -3.10689833E-29, ]
- [ 6.42962958E-02, -6.42962958E-02, 3.10689833E-29, ]
- [ -6.42962958E-02, 6.42962958E-02, -3.10689833E-29, ]
- [ -3.18293076E-03, -3.18293076E-03, -0.00000000E+00, ]
- [ 3.18293076E-03, 3.18293076E-03, -0.00000000E+00, ]
force_length_stats: {min: 1.44026343E-03, max: 9.09286936E-02, mean: 2.84572007E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.808743 3.808743 7.617486 0.000000
2 1.60199 3.803142 3.803142 7.606285 0.000000
3 1.60199 3.803142 3.803142 7.606285 0.000000
4 1.60199 3.808743 3.808743 7.617486 0.000000
5 2.30022 2.021977 2.021977 4.043954 -0.000000
6 2.30022 2.021977 2.021977 4.043954 -0.000000
7 2.30022 1.994472 1.994472 3.988945 0.000000
8 2.30022 1.994472 1.994472 3.988945 0.000000
---------------------------------------------------------------------
Sum: 23.256669 23.256669 46.513339 -0.000000
Total magnetization (from the atomic spheres): -0.000000
Total magnetization (exact up - dn): 0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.513446206803533
Compensation charge over fine fft grid = 11.513231672039842
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05027 0.22826 0.00159 0.00000 0.00159 -0.00017 0.00000 -0.00017
0.22826 -0.01901 -0.00026 0.00000 -0.00026 0.00003 0.00000 0.00003
0.00159 -0.00026 -1.63285 0.00000 0.00001 0.11237 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63291 0.00000 0.00000 0.11238 0.00000
0.00159 -0.00026 0.00001 0.00000 -1.63285 -0.00000 0.00000 0.11237
-0.00017 0.00003 0.11237 0.00000 -0.00000 -0.00590 0.00000 0.00000
0.00000 0.00000 0.00000 0.11238 0.00000 0.00000 -0.00590 0.00000
-0.00017 0.00003 -0.00000 0.00000 0.11237 0.00000 0.00000 -0.00590
Atom # 1 - Spin component 2
-2.05027 0.22826 0.00159 0.00000 0.00159 -0.00017 0.00000 -0.00017
0.22826 -0.01901 -0.00026 0.00000 -0.00026 0.00003 0.00000 0.00003
0.00159 -0.00026 -1.63285 0.00000 0.00001 0.11237 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63291 0.00000 0.00000 0.11238 0.00000
0.00159 -0.00026 0.00001 0.00000 -1.63285 -0.00000 0.00000 0.11237
-0.00017 0.00003 0.11237 0.00000 -0.00000 -0.00590 0.00000 0.00000
0.00000 0.00000 0.00000 0.11238 0.00000 0.00000 -0.00590 0.00000
-0.00017 0.00003 -0.00000 0.00000 0.11237 0.00000 0.00000 -0.00590
Atom # 8 - Spin component 1
-1.04031 2.45544 0.00001 0.00000 0.00001 -0.00010 0.00000 -0.00010
2.45544 -7.37971 -0.00006 0.00000 -0.00006 0.00037 0.00000 0.00037
0.00001 -0.00006 -0.33057 0.00000 0.00000 1.33636 0.00000 -0.00001
0.00000 0.00000 0.00000 -0.33057 0.00000 0.00000 1.33638 0.00000
0.00001 -0.00006 0.00000 0.00000 -0.33057 -0.00001 0.00000 1.33636
-0.00010 0.00037 1.33636 0.00000 -0.00001 -6.50883 0.00000 0.00003
0.00000 0.00000 0.00000 1.33638 0.00000 0.00000 -6.50890 0.00000
-0.00010 0.00037 -0.00001 0.00000 1.33636 0.00003 0.00000 -6.50883
Atom # 8 - Spin component 2
-1.04031 2.45544 0.00001 0.00000 0.00001 -0.00010 0.00000 -0.00010
2.45544 -7.37971 -0.00006 0.00000 -0.00006 0.00037 0.00000 0.00037
0.00001 -0.00006 -0.33057 0.00000 0.00000 1.33636 0.00000 -0.00001
0.00000 0.00000 0.00000 -0.33057 0.00000 0.00000 1.33638 0.00000
0.00001 -0.00006 0.00000 0.00000 -0.33057 -0.00001 0.00000 1.33636
-0.00010 0.00037 1.33636 0.00000 -0.00001 -6.50883 0.00000 0.00003
0.00000 0.00000 0.00000 1.33638 0.00000 0.00000 -6.50890 0.00000
-0.00010 0.00037 -0.00001 0.00000 1.33636 0.00003 0.00000 -6.50883
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00921 0.03891 -0.00002 0.00000 -0.00002 -0.00325 0.00000 -0.00325
0.03891 0.20713 -0.00256 0.00000 -0.00256 0.12494 0.00000 0.12494
-0.00002 -0.00256 1.00695 0.00000 0.00000 0.03896 0.00000 0.00083
0.00000 0.00000 0.00000 1.00685 0.00000 0.00000 0.03695 0.00000
-0.00002 -0.00256 0.00000 0.00000 1.00695 0.00083 0.00000 0.03896
-0.00325 0.12494 0.03896 0.00000 0.00083 0.31644 0.00000 0.03931
0.00000 0.00000 0.00000 0.03695 0.00000 0.00000 0.16703 0.00000
-0.00325 0.12494 0.00083 0.00000 0.03896 0.03931 0.00000 0.31644
Atom # 1 - Spin component 2
1.00921 0.03891 -0.00002 0.00000 -0.00002 -0.00325 0.00000 -0.00325
0.03891 0.20713 -0.00256 0.00000 -0.00256 0.12494 0.00000 0.12494
-0.00002 -0.00256 1.00695 0.00000 0.00000 0.03896 0.00000 0.00083
0.00000 0.00000 0.00000 1.00685 0.00000 0.00000 0.03695 0.00000
-0.00002 -0.00256 0.00000 0.00000 1.00695 0.00083 0.00000 0.03896
-0.00325 0.12494 0.03896 0.00000 0.00083 0.31644 0.00000 0.03931
0.00000 0.00000 0.00000 0.03695 0.00000 0.00000 0.16703 0.00000
-0.00325 0.12494 0.00083 0.00000 0.03896 0.03931 0.00000 0.31644
Atom # 8 - Spin component 1
0.97707 0.00377 -0.00429 0.00000 -0.00429 0.00000 0.00000 0.00000
0.00377 0.00008 0.00069 0.00000 0.00069 0.00000 0.00000 0.00000
-0.00429 0.00069 0.89064 0.00000 -0.00043 0.00404 0.00000 -0.00002
0.00000 0.00000 0.00000 0.89300 0.00000 0.00000 0.00396 0.00000
-0.00429 0.00069 -0.00043 0.00000 0.89064 -0.00002 0.00000 0.00404
0.00000 0.00000 0.00404 0.00000 -0.00002 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00396 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00002 0.00000 0.00404 -0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97707 0.00377 -0.00429 0.00000 -0.00429 0.00000 0.00000 0.00000
0.00377 0.00008 0.00069 0.00000 0.00069 0.00000 0.00000 0.00000
-0.00429 0.00069 0.89064 0.00000 -0.00043 0.00404 0.00000 -0.00002
0.00000 0.00000 0.00000 0.89300 0.00000 0.00000 0.00396 0.00000
-0.00429 0.00069 -0.00043 0.00000 0.89064 -0.00002 0.00000 0.00404
0.00000 0.00000 0.00404 0.00000 -0.00002 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00396 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00002 0.00000 0.00404 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.470E-18; max= 64.741E-17
reduced coordinates (array xred) for 8 atoms
-0.000990987328 -0.000990987328 -0.000000000000
0.000074694708 0.499925305292 0.500000000000
0.499925305292 0.000074694708 0.500000000000
0.500990987328 0.500990987328 -0.000000000000
0.400000000000 0.100000000000 0.000000000000
0.100000000000 0.400000000000 0.000000000000
-0.000267980959 -0.000267980959 0.500000000000
0.500267980959 0.500267980959 0.500000000000
rms dE/dt= 3.4757E-01; max dE/dt= 8.3585E-01; dE/dt below (all hartree)
1 0.155889133196 0.155889133196 -0.000000000000
2 -0.013239460452 0.013239460452 -0.000000000000
3 0.013239460452 -0.013239460452 0.000000000000
4 -0.155889133196 -0.155889133196 0.000000000000
5 -0.835851845966 0.835851845966 -0.000000000000
6 0.835851845966 -0.835851845966 0.000000000000
7 0.041378099887 0.041378099887 0.000000000000
8 -0.041378099887 -0.041378099887 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.00681730280059 -0.00681730280059 -0.00000000000000
2 0.00051384758210 3.43913800825290 3.43965185583500
3 3.43913800825290 0.00051384758210 3.43965185583500
4 3.44646915863559 3.44646915863559 -0.00000000000000
5 2.75172148466800 0.68793037116700 0.00000000000000
6 0.68793037116700 2.75172148466800 0.00000000000000
7 -0.00184352240465 -0.00184352240465 3.43965185583500
8 3.44149537823965 3.44149537823965 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.01199147178434 -0.01199147178434 0.00000000000000
2 0.00101842003481 -0.00101842003481 0.00000000000000
3 -0.00101842003481 0.00101842003481 -0.00000000000000
4 0.01199147178434 0.01199147178434 -0.00000000000000
5 0.06429629584358 -0.06429629584358 0.00000000000000
6 -0.06429629584358 0.06429629584358 -0.00000000000000
7 -0.00318293076052 -0.00318293076052 -0.00000000000000
8 0.00318293076052 0.00318293076052 -0.00000000000000
frms,max,avg= 5.8682502E-03 1.1991472E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.61662621986196 -0.61662621986196 0.00000000000000
2 0.05236925938600 -0.05236925938600 0.00000000000000
3 -0.05236925938600 0.05236925938600 -0.00000000000000
4 0.61662621986196 0.61662621986196 -0.00000000000000
5 3.30624818789432 -3.30624818789432 0.00000000000000
6 -3.30624818789432 3.30624818789432 -0.00000000000000
7 -0.16367286670405 -0.16367286670405 -0.00000000000000
8 0.16367286670405 0.16367286670405 -0.00000000000000
frms,max,avg= 3.0175753E-01 6.1662622E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.10065 Average Vxc (hartree)= -0.25298
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03527 -2.03526 -2.02841 -2.02841 -1.00288 -1.00288 -1.00281 -1.00280
-1.00272 -1.00271 -0.99692 -0.99681 -0.99619 -0.99617 -0.99587 -0.99587
-0.57615 -0.54942 -0.54740 -0.52594 -0.24343 -0.22557 -0.21877 -0.20963
-0.19369 -0.18649 -0.18091 -0.17776 -0.16993 -0.16921 -0.16023 -0.10065
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03527 -2.03526 -2.02841 -2.02841 -1.00288 -1.00288 -1.00281 -1.00280
-1.00272 -1.00271 -0.99692 -0.99681 -0.99619 -0.99617 -0.99587 -0.99587
-0.57615 -0.54942 -0.54740 -0.52594 -0.24343 -0.22557 -0.21877 -0.20963
-0.19369 -0.18649 -0.18091 -0.17776 -0.16993 -0.16921 -0.16023 -0.10065
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 2, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.00778190570357E+01
hartree : 8.80053330124928E+01
xc : -2.78728154152287E+01
Ewald energy : -1.09437260013605E+02
psp_core : 1.17964436789057E+01
local_psp : -1.88653215175716E+02
spherical_terms : -6.32820902480069E+01
total_energy : -2.39365785104123E+02
total_energy_eV : -6.51347426141856E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 2, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91212551789591E+01
Ewald energy : -1.09437260013605E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.66921602663566E+01
spherical_terms : -5.91155351352233E+00
total_energy_dc : -2.39365785293538E+02
total_energy_dc_eV : -6.51347426657280E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.67616943E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.67616943E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.38339439E-05 sigma(2 1)= 6.11794410E-05
-Cartesian components of stress tensor (GPa) [Pressure= 5.8537E-01 GPa]
- sigma(1 1)= -1.96419653E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.96419653E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.17226926E+00 sigma(2 1)= 1.79996099E+00
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 2/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 2, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.36303683951 -2.394E+02 8.048E-06 6.776E-04 1.197E-02 1.197E-02
ETOT 2 -239.36317312207 -1.363E-04 9.833E-11 1.779E-04 1.016E-04 1.190E-02
ETOT 3 -239.36317400875 -8.867E-07 2.368E-11 1.456E-05 6.535E-05 1.197E-02
ETOT 4 -239.36317424130 -2.326E-07 4.505E-13 9.155E-07 3.430E-05 1.200E-02
ETOT 5 -239.36317426318 -2.188E-08 8.437E-14 1.336E-07 5.789E-06 1.201E-02
ETOT 6 -239.36317426673 -3.546E-09 1.718E-13 1.364E-08 1.013E-06 1.201E-02
ETOT 7 -239.36317426753 -8.050E-10 1.149E-14 8.454E-10 2.758E-07 1.201E-02
ETOT 8 -239.36317426760 -6.150E-11 6.662E-16 7.571E-11 8.840E-08 1.200E-02
At SCF step 8, forces are converged :
for the second time, max diff in force= 8.840E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.54763678E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.54763678E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.40697339E-05 sigma(2 1)= 5.97307276E-05
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 2, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -6.150E-11, res2: 7.571E-11, residm: 6.662E-16, diffor: 8.840E-08, }
etotal : -2.39363174E+02
entropy : 0.00000000E+00
fermie : -1.01048766E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.54763678E-05, 5.97307276E-05, 0.00000000E+00, ]
- [ 5.97307276E-05, -6.54763678E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.40697339E-05, ]
pressure_GPa: 5.5785E-01
xred :
- [ -9.9099E-04, -9.9099E-04, -5.9748E-30, Na]
- [ 7.4695E-05, 4.9993E-01, 5.0000E-01, Na]
- [ 4.9993E-01, 7.4695E-05, 5.0000E-01, Na]
- [ 5.0099E-01, 5.0099E-01, -5.9748E-30, Na]
- [ 4.0000E-01, 1.0000E-01, 0.0000E+00, I]
- [ 1.0000E-01, 4.0000E-01, 0.0000E+00, I]
- [ -2.6798E-04, -2.6798E-04, 5.0000E-01, I]
- [ 5.0027E-01, 5.0027E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -1.20049724E-02, -1.20049724E-02, 1.56207733E-31, ]
- [ 1.01761371E-03, -1.01761371E-03, 1.56207733E-31, ]
- [ -1.01761371E-03, 1.01761371E-03, 1.56207733E-31, ]
- [ 1.20049724E-02, 1.20049724E-02, -1.09345413E-30, ]
- [ 6.35150036E-02, -6.35150036E-02, 1.56207733E-31, ]
- [ -6.35150036E-02, 6.35150036E-02, 1.56207733E-31, ]
- [ -3.19007564E-03, -3.19007564E-03, 1.56207733E-31, ]
- [ 3.19007564E-03, 3.19007564E-03, 1.56207733E-31, ]
force_length_stats: {min: 1.43912310E-03, max: 8.98237795E-02, mean: 2.81879864E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.808702 3.808717 7.617418 -0.000015
2 1.60199 3.803115 3.803117 7.606232 -0.000002
3 1.60199 3.803115 3.803117 7.606232 -0.000002
4 1.60199 3.808702 3.808717 7.617418 -0.000015
5 2.30022 2.018193 2.024098 4.042292 -0.005905
6 2.30022 2.018193 2.024098 4.042292 -0.005905
7 2.30022 1.994015 1.994187 3.988202 -0.000172
8 2.30022 1.994015 1.994187 3.988202 -0.000172
---------------------------------------------------------------------
Sum: 23.248050 23.260240 46.508290 -0.012191
Total magnetization (from the atomic spheres): -0.012191
Total magnetization (exact up - dn): -0.025000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.513669763704767
Compensation charge over fine fft grid = 11.513455236428623
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05030 0.22826 0.00159 0.00000 0.00159 -0.00017 0.00000 -0.00017
0.22826 -0.01901 -0.00026 0.00000 -0.00026 0.00003 0.00000 0.00003
0.00159 -0.00026 -1.63291 0.00000 0.00001 0.11238 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63295 0.00000 0.00000 0.11239 0.00000
0.00159 -0.00026 0.00001 0.00000 -1.63291 -0.00000 0.00000 0.11238
-0.00017 0.00003 0.11238 0.00000 -0.00000 -0.00590 0.00000 0.00000
0.00000 0.00000 0.00000 0.11239 0.00000 0.00000 -0.00590 0.00000
-0.00017 0.00003 -0.00000 0.00000 0.11238 0.00000 0.00000 -0.00590
Atom # 1 - Spin component 2
-2.05030 0.22826 0.00159 0.00000 0.00159 -0.00017 0.00000 -0.00017
0.22826 -0.01901 -0.00026 0.00000 -0.00026 0.00003 0.00000 0.00003
0.00159 -0.00026 -1.63291 0.00000 0.00001 0.11238 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63295 0.00000 0.00000 0.11239 0.00000
0.00159 -0.00026 0.00001 0.00000 -1.63291 -0.00000 0.00000 0.11238
-0.00017 0.00003 0.11238 0.00000 -0.00000 -0.00590 0.00000 0.00000
0.00000 0.00000 0.00000 0.11239 0.00000 0.00000 -0.00590 0.00000
-0.00017 0.00003 -0.00000 0.00000 0.11238 0.00000 0.00000 -0.00590
Atom # 8 - Spin component 1
-1.04043 2.45575 0.00001 0.00000 0.00001 -0.00010 0.00000 -0.00010
2.45575 -7.38056 -0.00006 0.00000 -0.00006 0.00037 0.00000 0.00037
0.00001 -0.00006 -0.33059 0.00000 0.00000 1.33648 0.00000 -0.00001
0.00000 0.00000 0.00000 -0.33059 0.00000 0.00000 1.33649 0.00000
0.00001 -0.00006 0.00000 0.00000 -0.33059 -0.00001 0.00000 1.33648
-0.00010 0.00037 1.33648 0.00000 -0.00001 -6.50939 0.00000 0.00003
0.00000 0.00000 0.00000 1.33649 0.00000 0.00000 -6.50945 0.00000
-0.00010 0.00037 -0.00001 0.00000 1.33648 0.00003 0.00000 -6.50939
Atom # 8 - Spin component 2
-1.04043 2.45575 0.00001 0.00000 0.00001 -0.00010 0.00000 -0.00010
2.45575 -7.38055 -0.00007 0.00000 -0.00007 0.00037 0.00000 0.00037
0.00001 -0.00007 -0.33059 0.00000 0.00000 1.33648 0.00000 -0.00001
0.00000 0.00000 0.00000 -0.33059 0.00000 0.00000 1.33649 0.00000
0.00001 -0.00007 0.00000 0.00000 -0.33059 -0.00001 0.00000 1.33648
-0.00010 0.00037 1.33648 0.00000 -0.00001 -6.50938 0.00000 0.00003
0.00000 0.00000 0.00000 1.33649 0.00000 0.00000 -6.50944 0.00000
-0.00010 0.00037 -0.00001 0.00000 1.33648 0.00003 0.00000 -6.50938
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00921 0.03890 -0.00002 0.00000 -0.00002 -0.00324 0.00000 -0.00324
0.03890 0.20645 -0.00256 0.00000 -0.00256 0.12514 0.00000 0.12514
-0.00002 -0.00256 1.00695 0.00000 0.00000 0.03900 0.00000 0.00086
0.00000 0.00000 0.00000 1.00684 0.00000 0.00000 0.03683 0.00000
-0.00002 -0.00256 0.00000 0.00000 1.00695 0.00086 0.00000 0.03900
-0.00324 0.12514 0.03900 0.00000 0.00086 0.31535 0.00000 0.03958
0.00000 0.00000 0.00000 0.03683 0.00000 0.00000 0.16720 0.00000
-0.00324 0.12514 0.00086 0.00000 0.03900 0.03958 0.00000 0.31535
Atom # 1 - Spin component 2
1.00921 0.03890 -0.00002 0.00000 -0.00002 -0.00324 0.00000 -0.00324
0.03890 0.20652 -0.00255 0.00000 -0.00255 0.12485 0.00000 0.12485
-0.00002 -0.00255 1.00695 0.00000 0.00000 0.03899 0.00000 0.00086
0.00000 0.00000 0.00000 1.00684 0.00000 0.00000 0.03683 0.00000
-0.00002 -0.00255 0.00000 0.00000 1.00695 0.00086 0.00000 0.03899
-0.00324 0.12485 0.03899 0.00000 0.00086 0.31574 0.00000 0.03936
0.00000 0.00000 0.00000 0.03683 0.00000 0.00000 0.16718 0.00000
-0.00324 0.12485 0.00086 0.00000 0.03899 0.03936 0.00000 0.31574
Atom # 8 - Spin component 1
0.97704 0.00377 -0.00431 0.00000 -0.00431 0.00000 0.00000 0.00000
0.00377 0.00008 0.00069 0.00000 0.00069 0.00000 0.00000 0.00000
-0.00431 0.00069 0.89048 0.00000 -0.00045 0.00403 0.00000 -0.00002
0.00000 0.00000 0.00000 0.89239 0.00000 0.00000 0.00396 0.00000
-0.00431 0.00069 -0.00045 0.00000 0.89048 -0.00002 0.00000 0.00403
0.00000 0.00000 0.00403 0.00000 -0.00002 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00396 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00002 0.00000 0.00403 -0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97705 0.00378 -0.00429 0.00000 -0.00429 0.00000 0.00000 0.00000
0.00378 0.00008 0.00069 0.00000 0.00069 0.00000 0.00000 0.00000
-0.00429 0.00069 0.89055 0.00000 -0.00044 0.00404 0.00000 -0.00002
0.00000 0.00000 0.00000 0.89262 0.00000 0.00000 0.00396 0.00000
-0.00429 0.00069 -0.00044 0.00000 0.89055 -0.00002 0.00000 0.00404
0.00000 0.00000 0.00404 0.00000 -0.00002 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00396 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00002 0.00000 0.00404 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.456E-18; max= 66.619E-17
reduced coordinates (array xred) for 8 atoms
-0.000990987328 -0.000990987328 -0.000000000000
0.000074694708 0.499925305292 0.500000000000
0.499925305292 0.000074694708 0.500000000000
0.500990987328 0.500990987328 -0.000000000000
0.400000000000 0.100000000000 0.000000000000
0.100000000000 0.400000000000 0.000000000000
-0.000267980959 -0.000267980959 0.500000000000
0.500267980959 0.500267980959 0.500000000000
rms dE/dt= 3.4352E-01; max dE/dt= 8.2570E-01; dE/dt below (all hartree)
1 0.156064641402 0.156064641402 0.000000000000
2 -0.013228978178 0.013228978178 0.000000000000
3 0.013228978178 -0.013228978178 0.000000000000
4 -0.156064641402 -0.156064641402 0.000000000000
5 -0.825695047029 0.825695047029 0.000000000000
6 0.825695047029 -0.825695047029 0.000000000000
7 0.041470983377 0.041470983377 0.000000000000
8 -0.041470983377 -0.041470983377 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.00681730280059 -0.00681730280059 -0.00000000000000
2 0.00051384758210 3.43913800825290 3.43965185583500
3 3.43913800825290 0.00051384758210 3.43965185583500
4 3.44646915863559 3.44646915863559 -0.00000000000000
5 2.75172148466800 0.68793037116700 0.00000000000000
6 0.68793037116700 2.75172148466800 0.00000000000000
7 -0.00184352240465 -0.00184352240465 3.43965185583500
8 3.44149537823965 3.44149537823965 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.01200497241552 -0.01200497241552 0.00000000000000
2 0.00101761370600 -0.00101761370600 0.00000000000000
3 -0.00101761370600 0.00101761370600 0.00000000000000
4 0.01200497241552 0.01200497241552 -0.00000000000000
5 0.06351500361761 -0.06351500361761 0.00000000000000
6 -0.06351500361761 0.06351500361761 0.00000000000000
7 -0.00319007564439 -0.00319007564439 0.00000000000000
8 0.00319007564439 0.00319007564439 0.00000000000000
frms,max,avg= 5.8752113E-03 1.2004972E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.61732045017202 -0.61732045017202 0.00000000000000
2 0.05232779629535 -0.05232779629535 0.00000000000000
3 -0.05232779629535 0.05232779629535 0.00000000000000
4 0.61732045017202 0.61732045017202 -0.00000000000000
5 3.26607252967923 -3.26607252967923 0.00000000000000
6 -3.26607252967923 3.26607252967923 0.00000000000000
7 -0.16404027137374 -0.16404027137374 0.00000000000000
8 0.16404027137374 0.16404027137374 0.00000000000000
frms,max,avg= 3.0211548E-01 6.1732045E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.10105 Average Vxc (hartree)= -0.25283
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03484 -2.03483 -2.02851 -2.02850 -1.00247 -1.00247 -1.00237 -1.00236
-1.00229 -1.00227 -0.99703 -0.99692 -0.99630 -0.99628 -0.99595 -0.99594
-0.57670 -0.54901 -0.54698 -0.52649 -0.24391 -0.22575 -0.21893 -0.20926
-0.19330 -0.18611 -0.18068 -0.17771 -0.16982 -0.16926 -0.16045 -0.10105
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03484 -2.03483 -2.02851 -2.02850 -1.00247 -1.00247 -1.00237 -1.00236
-1.00229 -1.00227 -0.99704 -0.99693 -0.99630 -0.99628 -0.99595 -0.99594
-0.57694 -0.54901 -0.54699 -0.52673 -0.24429 -0.22584 -0.21902 -0.20927
-0.19330 -0.18612 -0.18071 -0.17777 -0.16987 -0.16933 -0.16055 -0.10159
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 2, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.00703690656739E+01
hartree : 8.80064181854924E+01
xc : -2.78652525783461E+01
Ewald energy : -1.09437260013605E+02
psp_core : 1.17964436789057E+01
local_psp : -1.88653720370848E+02
spherical_terms : -6.32801720932618E+01
total_energy : -2.39363174125989E+02
total_energy_eV : -6.51340321309031E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 2, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91156861756917E+01
Ewald energy : -1.09437260013605E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.66954244218614E+01
spherical_terms : -5.91124733534269E+00
total_energy_dc : -2.39363174267595E+02
total_energy_dc_eV : -6.51340321694361E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.54763678E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.54763678E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.40697339E-05 sigma(2 1)= 5.97307276E-05
-Cartesian components of stress tensor (GPa) [Pressure= 5.5785E-01 GPa]
- sigma(1 1)= -1.92638092E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.92638092E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.17920644E+00 sigma(2 1)= 1.75733838E+00
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 3/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 2, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.36041890838 -2.394E+02 7.955E-06 6.714E-04 1.198E-02 1.198E-02
ETOT 2 -239.36055326121 -1.344E-04 9.563E-11 1.725E-04 1.009E-04 1.191E-02
ETOT 3 -239.36055421054 -9.493E-07 2.308E-11 1.421E-05 6.514E-05 1.198E-02
ETOT 4 -239.36055444489 -2.343E-07 4.535E-13 8.945E-07 3.415E-05 1.201E-02
ETOT 5 -239.36055446695 -2.206E-08 8.723E-14 1.299E-07 5.647E-06 1.202E-02
ETOT 6 -239.36055447057 -3.618E-09 1.715E-13 1.351E-08 9.997E-07 1.202E-02
ETOT 7 -239.36055447138 -8.177E-10 1.227E-14 8.398E-10 2.673E-07 1.202E-02
At SCF step 7, forces are converged :
for the second time, max diff in force= 2.673E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.41833243E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.41833243E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.43170745E-05 sigma(2 1)= 5.82757661E-05
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 2, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -8.177E-10, res2: 8.398E-10, residm: 1.227E-14, diffor: 2.673E-07, }
etotal : -2.39360554E+02
entropy : 0.00000000E+00
fermie : -1.01448663E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.41833243E-05, 5.82757661E-05, 0.00000000E+00, ]
- [ 5.82757661E-05, -6.41833243E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.43170745E-05, ]
pressure_GPa: 5.3006E-01
xred :
- [ -9.9099E-04, -9.9099E-04, -5.9748E-30, Na]
- [ 7.4695E-05, 4.9993E-01, 5.0000E-01, Na]
- [ 4.9993E-01, 7.4695E-05, 5.0000E-01, Na]
- [ 5.0099E-01, 5.0099E-01, -5.9748E-30, Na]
- [ 4.0000E-01, 1.0000E-01, 0.0000E+00, I]
- [ 1.0000E-01, 4.0000E-01, 0.0000E+00, I]
- [ -2.6798E-04, -2.6798E-04, 5.0000E-01, I]
- [ 5.0027E-01, 5.0027E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -1.20194438E-02, -1.20194438E-02, 4.04006769E-30, ]
- [ 1.01655953E-03, -1.01655953E-03, 4.04006769E-30, ]
- [ -1.01655953E-03, 1.01655953E-03, 4.04006769E-30, ]
- [ 1.20194438E-02, 1.20194438E-02, -2.82804738E-29, ]
- [ 6.27294053E-02, -6.27294053E-02, -1.20235866E-28, ]
- [ -6.27294053E-02, 6.27294053E-02, 1.28316001E-28, ]
- [ -3.19684917E-03, -3.19684917E-03, 4.04006769E-30, ]
- [ 3.19684917E-03, 3.19684917E-03, 4.04006769E-30, ]
force_length_stats: {min: 1.43763227E-03, max: 8.87127758E-02, mean: 2.79173740E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.808661 3.808691 7.617352 -0.000031
2 1.60199 3.803088 3.803092 7.606180 -0.000005
3 1.60199 3.803088 3.803092 7.606180 -0.000005
4 1.60199 3.808661 3.808691 7.617352 -0.000031
5 2.30022 2.014392 2.026226 4.040617 -0.011834
6 2.30022 2.014392 2.026226 4.040617 -0.011834
7 2.30022 1.993556 1.993902 3.987459 -0.000346
8 2.30022 1.993556 1.993902 3.987459 -0.000346
---------------------------------------------------------------------
Sum: 23.239393 23.263822 46.503216 -0.024429
Total magnetization (from the atomic spheres): -0.024429
Total magnetization (exact up - dn): -0.050000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.513887849666672
Compensation charge over fine fft grid = 11.513675241557614
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05033 0.22827 0.00158 0.00000 0.00158 -0.00017 0.00000 -0.00017
0.22827 -0.01902 -0.00026 0.00000 -0.00026 0.00003 0.00000 0.00003
0.00158 -0.00026 -1.63296 0.00000 0.00001 0.11239 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63300 0.00000 0.00000 0.11239 0.00000
0.00158 -0.00026 0.00001 0.00000 -1.63296 -0.00000 0.00000 0.11239
-0.00017 0.00003 0.11239 0.00000 -0.00000 -0.00590 0.00000 0.00000
0.00000 0.00000 0.00000 0.11239 0.00000 0.00000 -0.00590 0.00000
-0.00017 0.00003 -0.00000 0.00000 0.11239 0.00000 0.00000 -0.00590
Atom # 1 - Spin component 2
-2.05033 0.22827 0.00158 0.00000 0.00158 -0.00017 0.00000 -0.00017
0.22827 -0.01902 -0.00026 0.00000 -0.00026 0.00003 0.00000 0.00003
0.00158 -0.00026 -1.63296 0.00000 0.00001 0.11239 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63300 0.00000 0.00000 0.11239 0.00000
0.00158 -0.00026 0.00001 0.00000 -1.63296 -0.00000 0.00000 0.11239
-0.00017 0.00003 0.11239 0.00000 -0.00000 -0.00590 0.00000 0.00000
0.00000 0.00000 0.00000 0.11239 0.00000 0.00000 -0.00590 0.00000
-0.00017 0.00003 -0.00000 0.00000 0.11239 0.00000 0.00000 -0.00590
Atom # 8 - Spin component 1
-1.04055 2.45607 0.00001 0.00000 0.00001 -0.00010 0.00000 -0.00010
2.45607 -7.38141 -0.00006 0.00000 -0.00006 0.00037 0.00000 0.00037
0.00001 -0.00006 -0.33061 0.00000 0.00000 1.33660 0.00000 -0.00001
0.00000 0.00000 0.00000 -0.33061 0.00000 0.00000 1.33661 0.00000
0.00001 -0.00006 0.00000 0.00000 -0.33061 -0.00001 0.00000 1.33660
-0.00010 0.00037 1.33660 0.00000 -0.00001 -6.50995 0.00000 0.00003
0.00000 0.00000 0.00000 1.33661 0.00000 0.00000 -6.51000 0.00000
-0.00010 0.00037 -0.00001 0.00000 1.33660 0.00003 0.00000 -6.50995
Atom # 8 - Spin component 2
-1.04055 2.45607 0.00001 0.00000 0.00001 -0.00010 0.00000 -0.00010
2.45607 -7.38140 -0.00007 0.00000 -0.00007 0.00037 0.00000 0.00037
0.00001 -0.00007 -0.33061 0.00000 0.00000 1.33660 0.00000 -0.00001
0.00000 0.00000 0.00000 -0.33061 0.00000 0.00000 1.33660 0.00000
0.00001 -0.00007 0.00000 0.00000 -0.33061 -0.00001 0.00000 1.33660
-0.00010 0.00037 1.33660 0.00000 -0.00001 -6.50994 0.00000 0.00003
0.00000 0.00000 0.00000 1.33660 0.00000 0.00000 -6.50998 0.00000
-0.00010 0.00037 -0.00001 0.00000 1.33660 0.00003 0.00000 -6.50994
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00920 0.03890 -0.00002 0.00000 -0.00002 -0.00322 0.00000 -0.00322
0.03890 0.20578 -0.00255 0.00000 -0.00255 0.12533 0.00000 0.12533
-0.00002 -0.00255 1.00695 0.00000 0.00001 0.03904 0.00000 0.00089
0.00000 0.00000 0.00000 1.00683 0.00000 0.00000 0.03671 0.00000
-0.00002 -0.00255 0.00001 0.00000 1.00695 0.00089 0.00000 0.03904
-0.00322 0.12533 0.03904 0.00000 0.00089 0.31427 0.00000 0.03985
0.00000 0.00000 0.00000 0.03671 0.00000 0.00000 0.16736 0.00000
-0.00322 0.12533 0.00089 0.00000 0.03904 0.03985 0.00000 0.31427
Atom # 1 - Spin component 2
1.00920 0.03890 -0.00002 0.00000 -0.00002 -0.00323 0.00000 -0.00323
0.03890 0.20592 -0.00254 0.00000 -0.00254 0.12476 0.00000 0.12476
-0.00002 -0.00254 1.00695 0.00000 0.00001 0.03903 0.00000 0.00089
0.00000 0.00000 0.00000 1.00683 0.00000 0.00000 0.03670 0.00000
-0.00002 -0.00254 0.00001 0.00000 1.00695 0.00089 0.00000 0.03903
-0.00323 0.12476 0.03903 0.00000 0.00089 0.31503 0.00000 0.03940
0.00000 0.00000 0.00000 0.03670 0.00000 0.00000 0.16733 0.00000
-0.00323 0.12476 0.00089 0.00000 0.03903 0.03940 0.00000 0.31503
Atom # 8 - Spin component 1
0.97701 0.00378 -0.00433 0.00000 -0.00433 0.00000 0.00000 0.00000
0.00378 0.00008 0.00069 0.00000 0.00069 0.00000 0.00000 0.00000
-0.00433 0.00069 0.89033 0.00000 -0.00048 0.00403 0.00000 -0.00002
0.00000 0.00000 0.00000 0.89178 0.00000 0.00000 0.00396 0.00000
-0.00433 0.00069 -0.00048 0.00000 0.89033 -0.00002 0.00000 0.00403
0.00000 0.00000 0.00403 0.00000 -0.00002 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00396 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00002 0.00000 0.00403 -0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97703 0.00378 -0.00428 0.00000 -0.00428 0.00000 0.00000 0.00000
0.00378 0.00008 0.00069 0.00000 0.00069 0.00000 0.00000 0.00000
-0.00428 0.00069 0.89046 0.00000 -0.00045 0.00403 0.00000 -0.00002
0.00000 0.00000 0.00000 0.89224 0.00000 0.00000 0.00396 0.00000
-0.00428 0.00069 -0.00045 0.00000 0.89046 -0.00002 0.00000 0.00403
0.00000 0.00000 0.00403 0.00000 -0.00002 0.00002 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00396 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00002 0.00000 0.00403 -0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 22.286E-17; max= 12.275E-15
reduced coordinates (array xred) for 8 atoms
-0.000990987328 -0.000990987328 -0.000000000000
0.000074694708 0.499925305292 0.500000000000
0.499925305292 0.000074694708 0.500000000000
0.500990987328 0.500990987328 -0.000000000000
0.400000000000 0.100000000000 0.000000000000
0.100000000000 0.400000000000 0.000000000000
-0.000267980959 -0.000267980959 0.500000000000
0.500267980959 0.500267980959 0.500000000000
rms dE/dt= 3.3944E-01; max dE/dt= 8.1548E-01; dE/dt below (all hartree)
1 0.156252769740 0.156252769740 0.000000000000
2 -0.013215273862 0.013215273862 0.000000000000
3 0.013215273862 -0.013215273862 0.000000000000
4 -0.156252769740 -0.156252769740 0.000000000000
5 -0.815482269300 0.815482269300 0.000000000000
6 0.815482269300 -0.815482269300 -0.000000000000
7 0.041559039260 0.041559039260 0.000000000000
8 -0.041559039260 -0.041559039260 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.00681730280059 -0.00681730280059 -0.00000000000000
2 0.00051384758210 3.43913800825290 3.43965185583500
3 3.43913800825290 0.00051384758210 3.43965185583500
4 3.44646915863559 3.44646915863559 -0.00000000000000
5 2.75172148466800 0.68793037116700 0.00000000000000
6 0.68793037116700 2.75172148466800 0.00000000000000
7 -0.00184352240465 -0.00184352240465 3.43965185583500
8 3.44149537823965 3.44149537823965 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.01201944382614 -0.01201944382614 0.00000000000000
2 0.00101655952782 -0.00101655952782 0.00000000000000
3 -0.00101655952782 0.00101655952782 0.00000000000000
4 0.01201944382614 0.01201944382614 -0.00000000000000
5 0.06272940533077 -0.06272940533077 -0.00000000000000
6 -0.06272940533077 0.06272940533077 0.00000000000000
7 -0.00319684917385 -0.00319684917385 0.00000000000000
8 0.00319684917385 0.00319684917385 0.00000000000000
frms,max,avg= 5.8825593E-03 1.2019444E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.61806459996316 -0.61806459996316 0.00000000000000
2 0.05227358827812 -0.05227358827812 0.00000000000000
3 -0.05227358827812 0.05227358827812 0.00000000000000
4 0.61806459996316 0.61806459996316 -0.00000000000000
5 3.22567544492963 -3.22567544492963 -0.00000000000000
6 -3.22567544492963 3.22567544492963 0.00000000000000
7 -0.16438858023357 -0.16438858023357 0.00000000000000
8 0.16438858023357 0.16438858023357 0.00000000000000
frms,max,avg= 3.0249334E-01 6.1806460E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.10145 Average Vxc (hartree)= -0.25268
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03441 -2.03440 -2.02860 -2.02860 -1.00206 -1.00206 -1.00193 -1.00192
-1.00185 -1.00184 -0.99715 -0.99704 -0.99640 -0.99638 -0.99602 -0.99602
-0.57726 -0.54859 -0.54657 -0.52705 -0.24441 -0.22594 -0.21908 -0.20890
-0.19290 -0.18572 -0.18045 -0.17771 -0.16971 -0.16928 -0.16066 -0.10145
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03441 -2.03440 -2.02860 -2.02860 -1.00206 -1.00206 -1.00193 -1.00192
-1.00185 -1.00184 -0.99715 -0.99704 -0.99640 -0.99638 -0.99602 -0.99602
-0.57773 -0.54861 -0.54658 -0.52754 -0.24516 -0.22613 -0.21927 -0.20892
-0.19291 -0.18574 -0.18051 -0.17784 -0.16981 -0.16941 -0.16085 -0.10253
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 2, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.00629002722032E+01
hartree : 8.80074685866740E+01
xc : -2.78576900875420E+01
Ewald energy : -1.09437260013605E+02
psp_core : 1.17964436789057E+01
local_psp : -1.88654167737079E+02
spherical_terms : -6.32782487415650E+01
total_energy : -2.39360554042008E+02
total_energy_eV : -6.51333191697937E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 2, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91101452046667E+01
Ewald energy : -1.09437260013605E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.66986530655669E+01
spherical_terms : -5.91093986645098E+00
total_energy_dc : -2.39360554471384E+02
total_energy_dc_eV : -6.51333192866327E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.41833243E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.41833243E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.43170745E-05 sigma(2 1)= 5.82757661E-05
-Cartesian components of stress tensor (GPa) [Pressure= 5.3006E-01 GPa]
- sigma(1 1)= -1.88833828E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.88833828E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.18648345E+00 sigma(2 1)= 1.71453194E+00
------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 6.783E-04 Hartree
Moving images of the cell...
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 2, image: 1, }
comment : Linear combination of ground state results
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -2.39261520E+02
entropy : 0.00000000E+00
fermie : -1.16497195E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.55029682E-05, 3.35586780E-06, 0.00000000E+00, ]
- [ 3.35586780E-06, -1.55029682E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.30345327E-05, ]
pressure_GPa: -5.1024E-01
cartesian_forces: # hartree/bohr
- [ -1.25120814E-02, -1.25120814E-02, -1.90137475E-27, ]
- [ 9.91123870E-04, -9.91123870E-04, -9.84839744E-28, ]
- [ -9.91123870E-04, 9.91123870E-04, 8.48230274E-28, ]
- [ 1.25120814E-02, 1.25120814E-02, 2.31120316E-27, ]
- [ 3.31307280E-02, -3.31307280E-02, 5.84143915E-28, ]
- [ -3.31307280E-02, 3.31307280E-02, -7.20753385E-28, ]
- [ -3.47615320E-03, -3.47615320E-03, -6.83047351E-29, ]
- [ 3.47615320E-03, 3.47615320E-03, -6.83047351E-29, ]
force_length_stats: {min: 1.40166082E-03, max: 4.68539249E-02, mean: 1.77165910E-02, }
...
================================================================================
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - TIME STEP 3
================================================================================
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 1/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 3, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.36343204228 -2.394E+02 9.821E-06 7.023E-01 1.585E-02 1.585E-02
ETOT 2 -239.37379036826 -1.036E-02 7.180E-10 6.746E-02 1.591E-02 2.211E-03
ETOT 3 -239.37668713076 -2.897E-03 5.018E-09 3.126E-03 4.998E-04 2.390E-03
ETOT 4 -239.37709451653 -4.074E-04 6.220E-10 2.180E-04 2.071E-04 2.331E-03
ETOT 5 -239.37713258946 -3.807E-05 2.066E-12 2.098E-05 1.288E-05 2.318E-03
ETOT 6 -239.37713606711 -3.478E-06 2.181E-12 2.290E-06 7.381E-06 2.311E-03
ETOT 7 -239.37713638353 -3.164E-07 2.187E-13 1.522E-07 2.023E-06 2.312E-03
ETOT 8 -239.37713641255 -2.902E-08 9.931E-15 1.286E-08 5.495E-07 2.312E-03
ETOT 9 -239.37713641514 -2.592E-09 2.314E-16 1.083E-09 1.103E-07 2.312E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 1.103E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.11486496E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.11486496E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.15101408E-05 sigma(2 1)= 6.64005625E-05
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 3, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -2.592E-09, res2: 1.083E-09, residm: 2.314E-16, diffor: 1.103E-07, }
etotal : -2.39377136E+02
entropy : 0.00000000E+00
fermie : -1.00152045E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.11486496E-05, 6.64005625E-05, 0.00000000E+00, ]
- [ 6.64005625E-05, -1.11486496E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.15101408E-05, ]
pressure_GPa: -5.8070E-01
xred :
- [ -3.7096E-02, -3.7096E-02, -5.4812E-27, Na]
- [ 2.9344E-03, 4.9707E-01, 5.0000E-01, Na]
- [ 4.9707E-01, 2.9344E-03, 5.0000E-01, Na]
- [ 5.3710E-01, 5.3710E-01, 6.6483E-27, Na]
- [ 4.0000E-01, 1.0000E-01, 0.0000E+00, I]
- [ 1.0000E-01, 4.0000E-01, 0.0000E+00, I]
- [ -1.0298E-02, -1.0298E-02, 5.0000E-01, I]
- [ 5.1030E-01, 5.1030E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -2.22610627E-04, -2.22610627E-04, -0.00000000E+00, ]
- [ 1.53536802E-03, -1.53536802E-03, -0.00000000E+00, ]
- [ -1.53536802E-03, 1.53536802E-03, -0.00000000E+00, ]
- [ 2.22610627E-04, 2.22610627E-04, -0.00000000E+00, ]
- [ 5.56191959E-02, -5.56191959E-02, -0.00000000E+00, ]
- [ -5.56191959E-02, 5.56191959E-02, -0.00000000E+00, ]
- [ -2.31240176E-03, -2.31240176E-03, 7.95365974E-27, ]
- [ 2.31240176E-03, 2.31240176E-03, -7.95365974E-27, ]
force_length_stats: {min: 3.14818969E-04, max: 7.86574212E-02, mean: 2.11034521E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.803551 3.803551 7.607102 -0.000000
2 1.60199 3.808099 3.808099 7.616197 -0.000000
3 1.60199 3.808099 3.808099 7.616197 -0.000000
4 1.60199 3.803551 3.803551 7.607102 -0.000000
5 2.30022 2.006499 2.006499 4.012998 0.000000
6 2.30022 2.006499 2.006499 4.012998 0.000000
7 2.30022 1.999185 1.999185 3.998369 -0.000000
8 2.30022 1.999185 1.999185 3.998369 -0.000000
---------------------------------------------------------------------
Sum: 23.234666 23.234666 46.469333 0.000000
Total magnetization (from the atomic spheres): 0.000000
Total magnetization (exact up - dn): -0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.507684952214415
Compensation charge over fine fft grid = 11.507528015372808
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05252 0.22866 0.00103 0.00000 0.00103 -0.00011 0.00000 -0.00011
0.22866 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00103 -0.00017 -1.63673 0.00000 0.00002 0.11278 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63671 0.00000 0.00000 0.11278 0.00000
0.00103 -0.00017 0.00002 0.00000 -1.63673 -0.00000 0.00000 0.11278
-0.00011 0.00002 0.11278 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594
Atom # 1 - Spin component 2
-2.05252 0.22866 0.00103 0.00000 0.00103 -0.00011 0.00000 -0.00011
0.22866 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00103 -0.00017 -1.63673 0.00000 0.00002 0.11278 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63671 0.00000 0.00000 0.11278 0.00000
0.00103 -0.00017 0.00002 0.00000 -1.63673 -0.00000 0.00000 0.11278
-0.00011 0.00002 0.11278 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594
Atom # 8 - Spin component 1
-1.04030 2.45541 0.00002 0.00000 0.00002 -0.00012 0.00000 -0.00012
2.45541 -7.37962 -0.00008 0.00000 -0.00008 0.00044 0.00000 0.00044
0.00002 -0.00008 -0.33057 0.00000 0.00000 1.33636 0.00000 -0.00001
0.00000 0.00000 0.00000 -0.33056 0.00000 0.00000 1.33636 0.00000
0.00002 -0.00008 0.00000 0.00000 -0.33057 -0.00001 0.00000 1.33636
-0.00012 0.00044 1.33636 0.00000 -0.00001 -6.50882 0.00000 0.00002
0.00000 0.00000 0.00000 1.33636 0.00000 0.00000 -6.50880 0.00000
-0.00012 0.00044 -0.00001 0.00000 1.33636 0.00002 0.00000 -6.50882
Atom # 8 - Spin component 2
-1.04030 2.45541 0.00002 0.00000 0.00002 -0.00012 0.00000 -0.00012
2.45541 -7.37962 -0.00008 0.00000 -0.00008 0.00044 0.00000 0.00044
0.00002 -0.00008 -0.33057 0.00000 0.00000 1.33636 0.00000 -0.00001
0.00000 0.00000 0.00000 -0.33056 0.00000 0.00000 1.33636 0.00000
0.00002 -0.00008 0.00000 0.00000 -0.33057 -0.00001 0.00000 1.33636
-0.00012 0.00044 1.33636 0.00000 -0.00001 -6.50882 0.00000 0.00002
0.00000 0.00000 0.00000 1.33636 0.00000 0.00000 -6.50880 0.00000
-0.00012 0.00044 -0.00001 0.00000 1.33636 0.00002 0.00000 -6.50882
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00914 0.03816 -0.00006 0.00000 -0.00006 -0.00336 0.00000 -0.00336
0.03816 0.15899 -0.00227 0.00000 -0.00227 0.04362 0.00000 0.04362
-0.00006 -0.00227 1.00646 0.00000 0.00001 0.03248 0.00000 0.00056
0.00000 0.00000 0.00000 1.00640 0.00000 0.00000 0.03127 0.00000
-0.00006 -0.00227 0.00001 0.00000 1.00646 0.00056 0.00000 0.03248
-0.00336 0.04362 0.03248 0.00000 0.00056 0.17477 0.00000 0.02705
0.00000 0.00000 0.00000 0.03127 0.00000 0.00000 0.14968 0.00000
-0.00336 0.04362 0.00056 0.00000 0.03248 0.02705 0.00000 0.17477
Atom # 1 - Spin component 2
1.00914 0.03816 -0.00006 0.00000 -0.00006 -0.00336 0.00000 -0.00336
0.03816 0.15899 -0.00227 0.00000 -0.00227 0.04362 0.00000 0.04362
-0.00006 -0.00227 1.00646 0.00000 0.00001 0.03248 0.00000 0.00056
0.00000 0.00000 0.00000 1.00640 0.00000 0.00000 0.03127 0.00000
-0.00006 -0.00227 0.00001 0.00000 1.00646 0.00056 0.00000 0.03248
-0.00336 0.04362 0.03248 0.00000 0.00056 0.17477 0.00000 0.02705
0.00000 0.00000 0.00000 0.03127 0.00000 0.00000 0.14968 0.00000
-0.00336 0.04362 0.00056 0.00000 0.03248 0.02705 0.00000 0.17477
Atom # 8 - Spin component 1
0.97726 0.00372 -0.00464 0.00000 -0.00464 0.00002 0.00000 0.00002
0.00372 0.00008 0.00081 0.00000 0.00081 0.00000 0.00000 0.00000
-0.00464 0.00081 0.89115 0.00000 -0.00028 0.00401 0.00000 -0.00003
0.00000 0.00000 0.00000 0.89044 0.00000 0.00000 0.00395 0.00000
-0.00464 0.00081 -0.00028 0.00000 0.89115 -0.00003 0.00000 0.00401
0.00002 0.00000 0.00401 0.00000 -0.00003 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00395 0.00000 0.00000 0.00002 0.00000
0.00002 0.00000 -0.00003 0.00000 0.00401 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97726 0.00372 -0.00464 0.00000 -0.00464 0.00002 0.00000 0.00002
0.00372 0.00008 0.00081 0.00000 0.00081 0.00000 0.00000 0.00000
-0.00464 0.00081 0.89115 0.00000 -0.00028 0.00401 0.00000 -0.00003
0.00000 0.00000 0.00000 0.89044 0.00000 0.00000 0.00395 0.00000
-0.00464 0.00081 -0.00028 0.00000 0.89115 -0.00003 0.00000 0.00401
0.00002 0.00000 0.00401 0.00000 -0.00003 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00395 0.00000 0.00000 0.00002 0.00000
0.00002 0.00000 -0.00003 0.00000 0.00401 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.451E-18; max= 23.136E-17
reduced coordinates (array xred) for 8 atoms
-0.037096145493 -0.037096145493 -0.000000000000
0.002934403555 0.497065596445 0.500000000000
0.497065596445 0.002934403555 0.500000000000
0.537096145493 0.537096145493 0.000000000000
0.400000000000 0.100000000000 0.000000000000
0.100000000000 0.400000000000 0.000000000000
-0.010298269044 -0.010298269044 0.500000000000
0.510298269044 0.510298269044 0.500000000000
rms dE/dt= 2.9555E-01; max dE/dt= 7.2305E-01; dE/dt below (all hartree)
1 0.002893938157 0.002893938157 0.000000000000
2 -0.019959784207 0.019959784207 0.000000000000
3 0.019959784207 -0.019959784207 0.000000000000
4 -0.002893938157 -0.002893938157 0.000000000000
5 -0.723049546836 0.723049546836 0.000000000000
6 0.723049546836 -0.723049546836 0.000000000000
7 0.030061222855 0.030061222855 -0.000000000000
8 -0.030061222855 -0.030061222855 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.25519565138048 -0.25519565138047 -0.00000000000000
2 0.02018665326677 3.41946520256823 3.43965185583500
3 3.41946520256822 0.02018665326678 3.43965185583500
4 3.69484750721547 3.69484750721548 0.00000000000000
5 2.75172148466800 0.68793037116700 0.00000000000000
6 0.68793037116700 2.75172148466800 0.00000000000000
7 -0.07084492045809 -0.07084492045808 3.43965185583500
8 3.51049677629308 3.51049677629309 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.00022261062748 -0.00022261062748 -0.00000000000000
2 0.00153536801591 -0.00153536801591 -0.00000000000000
3 -0.00153536801591 0.00153536801591 -0.00000000000000
4 0.00022261062748 0.00022261062748 -0.00000000000000
5 0.05561919591048 -0.05561919591048 -0.00000000000000
6 -0.05561919591048 0.05561919591048 -0.00000000000000
7 -0.00231240175811 -0.00231240175811 0.00000000000000
8 0.00231240175811 0.00231240175811 -0.00000000000000
frms,max,avg= 1.3126828E-03 2.3124018E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.01144709775361 -0.01144709775361 -0.00000000000000
2 0.07895179113729 -0.07895179113729 -0.00000000000000
3 -0.07895179113729 0.07895179113729 -0.00000000000000
4 0.01144709775361 0.01144709775361 -0.00000000000000
5 2.86005380680931 -2.86005380680931 -0.00000000000000
6 -2.86005380680931 2.86005380680931 -0.00000000000000
7 -0.11890846933110 -0.11890846933110 0.00000000000000
8 0.11890846933110 0.11890846933110 -0.00000000000000
frms,max,avg= 6.7500857E-02 1.1890847E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.10015 Average Vxc (hartree)= -0.25491
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03493 -2.03493 -2.03398 -2.03397 -1.00280 -1.00271 -1.00249 -1.00248
-1.00241 -1.00240 -1.00156 -1.00155 -1.00154 -1.00153 -1.00146 -1.00144
-0.57151 -0.54949 -0.54720 -0.52264 -0.24101 -0.22110 -0.21360 -0.20879
-0.19547 -0.18536 -0.18115 -0.17507 -0.16886 -0.16488 -0.15823 -0.10015
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03493 -2.03493 -2.03398 -2.03397 -1.00280 -1.00271 -1.00249 -1.00248
-1.00241 -1.00240 -1.00156 -1.00155 -1.00154 -1.00153 -1.00146 -1.00144
-0.57151 -0.54949 -0.54720 -0.52264 -0.24101 -0.22110 -0.21360 -0.20879
-0.19547 -0.18536 -0.18115 -0.17507 -0.16886 -0.16488 -0.15823 -0.10015
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 3, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.99745971358985E+01
hartree : 8.55422833503929E+01
xc : -2.78299063167676E+01
Ewald energy : -1.11884441108234E+02
psp_core : 1.17964436789057E+01
local_psp : -1.83711947703065E+02
spherical_terms : -6.32641675821590E+01
total_energy : -2.39377138545028E+02
total_energy_eV : -6.51378320425717E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 3, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91425247172600E+01
Ewald energy : -1.11884441108234E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.42420064773605E+01
spherical_terms : -5.90460779119335E+00
total_energy_dc : -2.39377136415142E+02
total_energy_dc_eV : -6.51378314630001E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.11486496E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.11486496E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.15101408E-05 sigma(2 1)= 6.64005625E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.8070E-01 GPa]
- sigma(1 1)= -3.28004541E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.28004541E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.39811073E+00 sigma(2 1)= 1.95357167E+00
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 2/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 3, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.36086265300 -2.394E+02 9.726E-06 7.023E-01 1.603E-02 1.603E-02
ETOT 2 -239.37116532314 -1.030E-02 7.513E-10 6.751E-02 1.613E-02 2.220E-03
ETOT 3 -239.37406033348 -2.895E-03 5.245E-09 3.150E-03 5.081E-04 2.406E-03
ETOT 4 -239.37446829133 -4.080E-04 6.355E-10 2.186E-04 2.063E-04 2.346E-03
ETOT 5 -239.37450643027 -3.814E-05 2.162E-12 2.086E-05 1.351E-05 2.333E-03
ETOT 6 -239.37450991413 -3.484E-06 2.411E-12 2.288E-06 7.288E-06 2.325E-03
ETOT 7 -239.37451023110 -3.170E-07 2.441E-13 1.520E-07 2.004E-06 2.326E-03
ETOT 8 -239.37451026018 -2.908E-08 1.183E-14 1.272E-08 5.415E-07 2.326E-03
ETOT 9 -239.37451026278 -2.601E-09 9.172E-16 1.067E-09 1.142E-07 2.327E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 1.142E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.93971519E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.93971519E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.18401804E-05 sigma(2 1)= 6.51324949E-05
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 3, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -2.601E-09, res2: 1.067E-09, residm: 9.172E-16, diffor: 1.142E-07, }
etotal : -2.39374510E+02
entropy : 0.00000000E+00
fermie : -1.00510103E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -9.93971519E-06, 6.51324949E-05, 0.00000000E+00, ]
- [ 6.51324949E-05, -9.93971519E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.18401804E-05, ]
pressure_GPa: -6.0765E-01
xred :
- [ -3.7096E-02, -3.7096E-02, -5.4812E-27, Na]
- [ 2.9344E-03, 4.9707E-01, 5.0000E-01, Na]
- [ 4.9707E-01, 2.9344E-03, 5.0000E-01, Na]
- [ 5.3710E-01, 5.3710E-01, 6.6483E-27, Na]
- [ 4.0000E-01, 1.0000E-01, 0.0000E+00, I]
- [ 1.0000E-01, 4.0000E-01, 0.0000E+00, I]
- [ -1.0298E-02, -1.0298E-02, 5.0000E-01, I]
- [ 5.1030E-01, 5.1030E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -1.89056829E-04, -1.89056829E-04, -0.00000000E+00, ]
- [ 1.53676067E-03, -1.53676067E-03, 2.48551867E-28, ]
- [ -1.53676067E-03, 1.53676067E-03, -2.48551867E-28, ]
- [ 1.89056829E-04, 1.89056829E-04, -0.00000000E+00, ]
- [ 5.48647844E-02, -5.48647844E-02, -0.00000000E+00, ]
- [ -5.48647844E-02, 5.48647844E-02, -0.00000000E+00, ]
- [ -2.32650856E-03, -2.32650856E-03, 7.95365974E-27, ]
- [ 2.32650856E-03, 2.32650856E-03, -7.95365974E-27, ]
force_length_stats: {min: 2.67366731E-04, max: 7.75905222E-02, mean: 2.08303442E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.803502 3.803527 7.607029 -0.000025
2 1.60199 3.808071 3.808073 7.616144 -0.000002
3 1.60199 3.808071 3.808073 7.616144 -0.000002
4 1.60199 3.803502 3.803527 7.607029 -0.000025
5 2.30022 2.002902 2.008534 4.011436 -0.005632
6 2.30022 2.002902 2.008534 4.011436 -0.005632
7 2.30022 1.998690 1.998913 3.997603 -0.000223
8 2.30022 1.998690 1.998913 3.997603 -0.000223
---------------------------------------------------------------------
Sum: 23.226331 23.238095 46.464426 -0.011764
Total magnetization (from the atomic spheres): -0.011764
Total magnetization (exact up - dn): -0.025000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.507957770684145
Compensation charge over fine fft grid = 11.507800842106814
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05256 0.22867 0.00104 0.00000 0.00104 -0.00011 0.00000 -0.00011
0.22867 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00104 -0.00017 -1.63680 0.00000 0.00002 0.11279 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63677 0.00000 0.00000 0.11279 0.00000
0.00104 -0.00017 0.00002 0.00000 -1.63680 -0.00000 0.00000 0.11279
-0.00011 0.00002 0.11279 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594
Atom # 1 - Spin component 2
-2.05256 0.22867 0.00104 0.00000 0.00104 -0.00011 0.00000 -0.00011
0.22867 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00104 -0.00017 -1.63680 0.00000 0.00002 0.11279 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63677 0.00000 0.00000 0.11279 0.00000
0.00104 -0.00017 0.00002 0.00000 -1.63680 -0.00000 0.00000 0.11279
-0.00011 0.00002 0.11279 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594
Atom # 8 - Spin component 1
-1.04042 2.45571 0.00002 0.00000 0.00002 -0.00012 0.00000 -0.00012
2.45571 -7.38043 -0.00008 0.00000 -0.00008 0.00044 0.00000 0.00044
0.00002 -0.00008 -0.33059 0.00000 0.00000 1.33648 0.00000 -0.00001
0.00000 0.00000 0.00000 -0.33059 0.00000 0.00000 1.33647 0.00000
0.00002 -0.00008 0.00000 0.00000 -0.33059 -0.00001 0.00000 1.33648
-0.00012 0.00044 1.33648 0.00000 -0.00001 -6.50936 0.00000 0.00002
0.00000 0.00000 0.00000 1.33647 0.00000 0.00000 -6.50932 0.00000
-0.00012 0.00044 -0.00001 0.00000 1.33648 0.00002 0.00000 -6.50936
Atom # 8 - Spin component 2
-1.04041 2.45571 0.00002 0.00000 0.00002 -0.00013 0.00000 -0.00013
2.45571 -7.38043 -0.00008 0.00000 -0.00008 0.00045 0.00000 0.00045
0.00002 -0.00008 -0.33059 0.00000 0.00000 1.33648 0.00000 -0.00001
0.00000 0.00000 0.00000 -0.33059 0.00000 0.00000 1.33647 0.00000
0.00002 -0.00008 0.00000 0.00000 -0.33059 -0.00001 0.00000 1.33648
-0.00013 0.00045 1.33648 0.00000 -0.00001 -6.50935 0.00000 0.00002
0.00000 0.00000 0.00000 1.33647 0.00000 0.00000 -6.50931 0.00000
-0.00013 0.00045 -0.00001 0.00000 1.33648 0.00002 0.00000 -6.50935
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00914 0.03816 -0.00006 0.00000 -0.00006 -0.00339 0.00000 -0.00339
0.03816 0.15799 -0.00229 0.00000 -0.00229 0.04415 0.00000 0.04415
-0.00006 -0.00229 1.00646 0.00000 0.00001 0.03252 0.00000 0.00058
0.00000 0.00000 0.00000 1.00639 0.00000 0.00000 0.03114 0.00000
-0.00006 -0.00229 0.00001 0.00000 1.00646 0.00058 0.00000 0.03252
-0.00339 0.04415 0.03252 0.00000 0.00058 0.17361 0.00000 0.02703
0.00000 0.00000 0.00000 0.03114 0.00000 0.00000 0.14986 0.00000
-0.00339 0.04415 0.00058 0.00000 0.03252 0.02703 0.00000 0.17361
Atom # 1 - Spin component 2
1.00914 0.03815 -0.00006 0.00000 -0.00006 -0.00339 0.00000 -0.00339
0.03815 0.15838 -0.00229 0.00000 -0.00229 0.04368 0.00000 0.04368
-0.00006 -0.00229 1.00646 0.00000 0.00001 0.03251 0.00000 0.00058
0.00000 0.00000 0.00000 1.00639 0.00000 0.00000 0.03114 0.00000
-0.00006 -0.00229 0.00001 0.00000 1.00646 0.00058 0.00000 0.03251
-0.00339 0.04368 0.03251 0.00000 0.00058 0.17413 0.00000 0.02703
0.00000 0.00000 0.00000 0.03114 0.00000 0.00000 0.14987 0.00000
-0.00339 0.04368 0.00058 0.00000 0.03251 0.02703 0.00000 0.17413
Atom # 8 - Spin component 1
0.97723 0.00373 -0.00468 0.00000 -0.00468 0.00002 0.00000 0.00002
0.00373 0.00008 0.00081 0.00000 0.00081 0.00000 0.00000 0.00000
-0.00468 0.00081 0.89100 0.00000 -0.00032 0.00401 0.00000 -0.00002
0.00000 0.00000 0.00000 0.88976 0.00000 0.00000 0.00395 0.00000
-0.00468 0.00081 -0.00032 0.00000 0.89100 -0.00002 0.00000 0.00401
0.00002 0.00000 0.00401 0.00000 -0.00002 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00395 0.00000 0.00000 0.00002 0.00000
0.00002 0.00000 -0.00002 0.00000 0.00401 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97724 0.00373 -0.00465 0.00000 -0.00465 0.00002 0.00000 0.00002
0.00373 0.00008 0.00081 0.00000 0.00081 0.00000 0.00000 0.00000
-0.00465 0.00081 0.89108 0.00000 -0.00030 0.00401 0.00000 -0.00002
0.00000 0.00000 0.00000 0.89006 0.00000 0.00000 0.00395 0.00000
-0.00465 0.00081 -0.00030 0.00000 0.89108 -0.00002 0.00000 0.00401
0.00002 0.00000 0.00401 0.00000 -0.00002 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00395 0.00000 0.00000 0.00002 0.00000
0.00002 0.00000 -0.00002 0.00000 0.00401 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.939E-18; max= 91.717E-17
reduced coordinates (array xred) for 8 atoms
-0.037096145493 -0.037096145493 -0.000000000000
0.002934403555 0.497065596445 0.500000000000
0.497065596445 0.002934403555 0.500000000000
0.537096145493 0.537096145493 0.000000000000
0.400000000000 0.100000000000 0.000000000000
0.100000000000 0.400000000000 0.000000000000
-0.010298269044 -0.010298269044 0.500000000000
0.510298269044 0.510298269044 0.500000000000
rms dE/dt= 2.9156E-01; max dE/dt= 7.1324E-01; dE/dt below (all hartree)
1 0.002457738773 0.002457738773 0.000000000000
2 -0.019977888691 0.019977888691 -0.000000000000
3 0.019977888691 -0.019977888691 0.000000000000
4 -0.002457738773 -0.002457738773 0.000000000000
5 -0.713242197050 0.713242197050 0.000000000000
6 0.713242197050 -0.713242197050 0.000000000000
7 0.030244611246 0.030244611246 -0.000000000000
8 -0.030244611246 -0.030244611246 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.25519565138048 -0.25519565138047 -0.00000000000000
2 0.02018665326677 3.41946520256823 3.43965185583500
3 3.41946520256822 0.02018665326678 3.43965185583500
4 3.69484750721547 3.69484750721548 0.00000000000000
5 2.75172148466800 0.68793037116700 0.00000000000000
6 0.68793037116700 2.75172148466800 0.00000000000000
7 -0.07084492045809 -0.07084492045808 3.43965185583500
8 3.51049677629308 3.51049677629309 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.00018905682869 -0.00018905682869 -0.00000000000000
2 0.00153676066857 -0.00153676066857 0.00000000000000
3 -0.00153676066857 0.00153676066857 -0.00000000000000
4 0.00018905682869 0.00018905682869 -0.00000000000000
5 0.05486478438843 -0.05486478438843 -0.00000000000000
6 -0.05486478438843 0.05486478438843 -0.00000000000000
7 -0.00232650855739 -0.00232650855739 0.00000000000000
8 0.00232650855739 0.00232650855739 -0.00000000000000
frms,max,avg= 1.3174064E-03 2.3265086E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00972169219177 -0.00972169219177 -0.00000000000000
2 0.07902340421029 -0.07902340421029 0.00000000000000
3 -0.07902340421029 0.07902340421029 -0.00000000000000
4 0.00972169219177 0.00972169219177 -0.00000000000000
5 2.82126040984959 -2.82126040984959 -0.00000000000000
6 -2.82126040984959 2.82126040984959 -0.00000000000000
7 -0.11963387005560 -0.11963387005560 0.00000000000000
8 0.11963387005560 0.11963387005560 -0.00000000000000
frms,max,avg= 6.7743753E-02 1.1963387E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.10051 Average Vxc (hartree)= -0.25477
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03506 -2.03505 -2.03355 -2.03354 -1.00294 -1.00285 -1.00262 -1.00262
-1.00251 -1.00250 -1.00115 -1.00114 -1.00111 -1.00110 -1.00103 -1.00101
-0.57201 -0.54909 -0.54681 -0.52315 -0.24145 -0.22120 -0.21373 -0.20842
-0.19508 -0.18500 -0.18096 -0.17479 -0.16874 -0.16510 -0.15846 -0.10051
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03506 -2.03506 -2.03355 -2.03354 -1.00295 -1.00285 -1.00263 -1.00262
-1.00251 -1.00251 -1.00115 -1.00114 -1.00111 -1.00110 -1.00103 -1.00101
-0.57224 -0.54910 -0.54682 -0.52338 -0.24181 -0.22129 -0.21382 -0.20843
-0.19509 -0.18502 -0.18099 -0.17481 -0.16880 -0.16520 -0.15857 -0.10103
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 3, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.99672258497668E+01
hartree : 8.55434836056173E+01
xc : -2.78223554051735E+01
Ewald energy : -1.11884441108234E+02
psp_core : 1.17964436789057E+01
local_psp : -1.83712629097798E+02
spherical_terms : -6.32622398009021E+01
total_energy : -2.39374512277817E+02
total_energy_eV : -6.51371173989197E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 3, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91368383835162E+01
Ewald energy : -1.11884441108234E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.42453744142126E+01
spherical_terms : -5.90430003572406E+00
total_energy_dc : -2.39374510262781E+02
total_energy_dc_eV : -6.51371168506004E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.93971519E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.93971519E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.18401804E-05 sigma(2 1)= 6.51324949E-05
-Cartesian components of stress tensor (GPa) [Pressure= -6.0765E-01 GPa]
- sigma(1 1)= -2.92436468E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.92436468E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.40782083E+00 sigma(2 1)= 1.91626384E+00
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 3/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 3, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.35828255705 -2.394E+02 9.631E-06 7.022E-01 1.623E-02 1.623E-02
ETOT 2 -239.36853292982 -1.025E-02 7.871E-10 6.756E-02 1.637E-02 2.229E-03
ETOT 3 -239.37142585094 -2.893E-03 5.449E-09 3.172E-03 5.145E-04 2.421E-03
ETOT 4 -239.37183441574 -4.086E-04 6.447E-10 2.192E-04 2.054E-04 2.361E-03
ETOT 5 -239.37187262564 -3.821E-05 2.254E-12 2.075E-05 1.410E-05 2.347E-03
ETOT 6 -239.37187611691 -3.491E-06 2.675E-12 2.288E-06 7.372E-06 2.339E-03
ETOT 7 -239.37187643470 -3.178E-07 2.747E-13 1.523E-07 1.983E-06 2.340E-03
ETOT 8 -239.37187646393 -2.923E-08 1.769E-14 1.271E-08 5.342E-07 2.340E-03
ETOT 9 -239.37187646655 -2.624E-09 1.887E-15 1.083E-09 1.232E-07 2.340E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 1.232E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.72893066E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.72893066E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.21779673E-05 sigma(2 1)= 6.38608048E-05
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 3, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -2.624E-09, res2: 1.083E-09, residm: 1.887E-15, diffor: 1.232E-07, }
etotal : -2.39371876E+02
entropy : 0.00000000E+00
fermie : -1.00869585E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.72893066E-06, 6.38608048E-05, 0.00000000E+00, ]
- [ 6.38608048E-05, -8.72893066E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.21779673E-05, ]
pressure_GPa: -6.3471E-01
xred :
- [ -3.7096E-02, -3.7096E-02, -5.4812E-27, Na]
- [ 2.9344E-03, 4.9707E-01, 5.0000E-01, Na]
- [ 4.9707E-01, 2.9344E-03, 5.0000E-01, Na]
- [ 5.3710E-01, 5.3710E-01, 6.6483E-27, Na]
- [ 4.0000E-01, 1.0000E-01, 0.0000E+00, I]
- [ 1.0000E-01, 4.0000E-01, 0.0000E+00, I]
- [ -1.0298E-02, -1.0298E-02, 5.0000E-01, I]
- [ 5.1030E-01, 5.1030E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -1.56052300E-04, -1.56052300E-04, -0.00000000E+00, ]
- [ 1.53793687E-03, -1.53793687E-03, -0.00000000E+00, ]
- [ -1.53793687E-03, 1.53793687E-03, -0.00000000E+00, ]
- [ 1.56052300E-04, 1.56052300E-04, -0.00000000E+00, ]
- [ 5.41063931E-02, -5.41063931E-02, 1.24275933E-28, ]
- [ -5.41063931E-02, 5.41063931E-02, -1.24275933E-28, ]
- [ -2.34028854E-03, -2.34028854E-03, 7.95365974E-27, ]
- [ 2.34028854E-03, 2.34028854E-03, -7.95365974E-27, ]
force_length_stats: {min: 2.20691279E-04, max: 7.65179949E-02, mean: 2.05558313E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.803454 3.803503 7.606957 -0.000049
2 1.60199 3.808044 3.808048 7.616092 -0.000004
3 1.60199 3.808044 3.808048 7.616092 -0.000004
4 1.60199 3.803454 3.803503 7.606957 -0.000049
5 2.30022 1.999288 2.010575 4.009864 -0.011287
6 2.30022 1.999288 2.010575 4.009864 -0.011287
7 2.30022 1.998194 1.998642 3.996836 -0.000448
8 2.30022 1.998194 1.998642 3.996836 -0.000448
---------------------------------------------------------------------
Sum: 23.217961 23.241537 46.459498 -0.023576
Total magnetization (from the atomic spheres): -0.023576
Total magnetization (exact up - dn): -0.050000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.508226831047367
Compensation charge over fine fft grid = 11.508069870119462
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05260 0.22868 0.00105 0.00000 0.00105 -0.00011 0.00000 -0.00011
0.22868 -0.01909 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00105 -0.00017 -1.63687 0.00000 0.00002 0.11280 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63683 0.00000 0.00000 0.11280 0.00000
0.00105 -0.00017 0.00002 0.00000 -1.63687 -0.00000 0.00000 0.11280
-0.00011 0.00002 0.11280 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11280 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11280 0.00000 0.00000 -0.00594
Atom # 1 - Spin component 2
-2.05260 0.22868 0.00105 0.00000 0.00105 -0.00011 0.00000 -0.00011
0.22868 -0.01909 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00105 -0.00017 -1.63687 0.00000 0.00002 0.11280 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63683 0.00000 0.00000 0.11280 0.00000
0.00105 -0.00017 0.00002 0.00000 -1.63687 -0.00000 0.00000 0.11280
-0.00011 0.00002 0.11280 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11280 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11280 0.00000 0.00000 -0.00594
Atom # 8 - Spin component 1
-1.04053 2.45601 0.00002 0.00000 0.00002 -0.00012 0.00000 -0.00012
2.45601 -7.38124 -0.00008 0.00000 -0.00008 0.00044 0.00000 0.00044
0.00002 -0.00008 -0.33061 0.00000 0.00000 1.33659 0.00000 -0.00001
0.00000 0.00000 0.00000 -0.33061 0.00000 0.00000 1.33658 0.00000
0.00002 -0.00008 0.00000 0.00000 -0.33061 -0.00001 0.00000 1.33659
-0.00012 0.00044 1.33659 0.00000 -0.00001 -6.50990 0.00000 0.00002
0.00000 0.00000 0.00000 1.33658 0.00000 0.00000 -6.50985 0.00000
-0.00012 0.00044 -0.00001 0.00000 1.33659 0.00002 0.00000 -6.50990
Atom # 8 - Spin component 2
-1.04053 2.45601 0.00002 0.00000 0.00002 -0.00013 0.00000 -0.00013
2.45601 -7.38123 -0.00008 0.00000 -0.00008 0.00045 0.00000 0.00045
0.00002 -0.00008 -0.33061 0.00000 0.00000 1.33659 0.00000 -0.00001
0.00000 0.00000 0.00000 -0.33061 0.00000 0.00000 1.33657 0.00000
0.00002 -0.00008 0.00000 0.00000 -0.33061 -0.00001 0.00000 1.33659
-0.00013 0.00045 1.33659 0.00000 -0.00001 -6.50988 0.00000 0.00003
0.00000 0.00000 0.00000 1.33657 0.00000 0.00000 -6.50982 0.00000
-0.00013 0.00045 -0.00001 0.00000 1.33659 0.00003 0.00000 -6.50988
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00914 0.03815 -0.00006 0.00000 -0.00006 -0.00342 0.00000 -0.00342
0.03815 0.15700 -0.00231 0.00000 -0.00231 0.04466 0.00000 0.04466
-0.00006 -0.00231 1.00646 0.00000 0.00002 0.03255 0.00000 0.00061
0.00000 0.00000 0.00000 1.00638 0.00000 0.00000 0.03101 0.00000
-0.00006 -0.00231 0.00002 0.00000 1.00646 0.00061 0.00000 0.03255
-0.00342 0.04466 0.03255 0.00000 0.00061 0.17245 0.00000 0.02701
0.00000 0.00000 0.00000 0.03101 0.00000 0.00000 0.15004 0.00000
-0.00342 0.04466 0.00061 0.00000 0.03255 0.02701 0.00000 0.17245
Atom # 1 - Spin component 2
1.00914 0.03815 -0.00006 0.00000 -0.00006 -0.00342 0.00000 -0.00342
0.03815 0.15777 -0.00230 0.00000 -0.00230 0.04374 0.00000 0.04374
-0.00006 -0.00230 1.00647 0.00000 0.00002 0.03255 0.00000 0.00061
0.00000 0.00000 0.00000 1.00638 0.00000 0.00000 0.03101 0.00000
-0.00006 -0.00230 0.00002 0.00000 1.00647 0.00061 0.00000 0.03255
-0.00342 0.04374 0.03255 0.00000 0.00061 0.17349 0.00000 0.02701
0.00000 0.00000 0.00000 0.03101 0.00000 0.00000 0.15005 0.00000
-0.00342 0.04374 0.00061 0.00000 0.03255 0.02701 0.00000 0.17349
Atom # 8 - Spin component 1
0.97721 0.00373 -0.00471 0.00000 -0.00471 0.00002 0.00000 0.00002
0.00373 0.00008 0.00081 0.00000 0.00081 0.00000 0.00000 0.00000
-0.00471 0.00081 0.89085 0.00000 -0.00035 0.00400 0.00000 -0.00002
0.00000 0.00000 0.00000 0.88907 0.00000 0.00000 0.00395 0.00000
-0.00471 0.00081 -0.00035 0.00000 0.89085 -0.00002 0.00000 0.00400
0.00002 0.00000 0.00400 0.00000 -0.00002 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00395 0.00000 0.00000 0.00002 0.00000
0.00002 0.00000 -0.00002 0.00000 0.00400 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97723 0.00373 -0.00466 0.00000 -0.00466 0.00002 0.00000 0.00002
0.00373 0.00008 0.00081 0.00000 0.00081 0.00000 0.00000 0.00000
-0.00466 0.00081 0.89101 0.00000 -0.00031 0.00400 0.00000 -0.00002
0.00000 0.00000 0.00000 0.88967 0.00000 0.00000 0.00395 0.00000
-0.00466 0.00081 -0.00031 0.00000 0.89101 -0.00002 0.00000 0.00400
0.00002 0.00000 0.00400 0.00000 -0.00002 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00395 0.00000 0.00000 0.00002 0.00000
0.00002 0.00000 -0.00002 0.00000 0.00400 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.467E-18; max= 18.874E-16
reduced coordinates (array xred) for 8 atoms
-0.037096145493 -0.037096145493 -0.000000000000
0.002934403555 0.497065596445 0.500000000000
0.497065596445 0.002934403555 0.500000000000
0.537096145493 0.537096145493 0.000000000000
0.400000000000 0.100000000000 0.000000000000
0.100000000000 0.400000000000 0.000000000000
-0.010298269044 -0.010298269044 0.500000000000
0.510298269044 0.510298269044 0.500000000000
rms dE/dt= 2.8754E-01; max dE/dt= 7.0338E-01; dE/dt below (all hartree)
1 0.002028679898 0.002028679898 0.000000000000
2 -0.019993179284 0.019993179284 0.000000000000
3 0.019993179284 -0.019993179284 0.000000000000
4 -0.002028679898 -0.002028679898 0.000000000000
5 -0.703383109961 0.703383109961 -0.000000000000
6 0.703383109961 -0.703383109961 0.000000000000
7 0.030423750963 0.030423750963 -0.000000000000
8 -0.030423750963 -0.030423750963 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.25519565138048 -0.25519565138047 -0.00000000000000
2 0.02018665326677 3.41946520256823 3.43965185583500
3 3.41946520256822 0.02018665326678 3.43965185583500
4 3.69484750721547 3.69484750721548 0.00000000000000
5 2.75172148466800 0.68793037116700 0.00000000000000
6 0.68793037116700 2.75172148466800 0.00000000000000
7 -0.07084492045809 -0.07084492045808 3.43965185583500
8 3.51049677629308 3.51049677629309 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.00015605229983 -0.00015605229983 -0.00000000000000
2 0.00153793686797 -0.00153793686797 -0.00000000000000
3 -0.00153793686797 0.00153793686797 -0.00000000000000
4 0.00015605229983 0.00015605229983 -0.00000000000000
5 0.05410639307393 -0.05410639307393 0.00000000000000
6 -0.05410639307393 0.05410639307393 -0.00000000000000
7 -0.00234028853564 -0.00234028853564 0.00000000000000
8 0.00234028853564 0.00234028853564 -0.00000000000000
frms,max,avg= 1.3221659E-03 2.3402885E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00802453122294 -0.00802453122294 -0.00000000000000
2 0.07908388681036 -0.07908388681036 -0.00000000000000
3 -0.07908388681036 0.07908388681036 -0.00000000000000
4 0.00802453122294 0.00802453122294 -0.00000000000000
5 2.78226236375076 -2.78226236375076 0.00000000000000
6 -2.78226236375076 2.78226236375075 -0.00000000000000
7 -0.12034246496753 -0.12034246496753 0.00000000000000
8 0.12034246496753 0.12034246496753 -0.00000000000000
frms,max,avg= 6.7988501E-02 1.2034246E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.10087 Average Vxc (hartree)= -0.25463
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03518 -2.03518 -2.03311 -2.03311 -1.00309 -1.00299 -1.00276 -1.00275
-1.00261 -1.00261 -1.00073 -1.00073 -1.00067 -1.00066 -1.00059 -1.00057
-0.57252 -0.54869 -0.54641 -0.52366 -0.24189 -0.22131 -0.21387 -0.20805
-0.19470 -0.18464 -0.18076 -0.17452 -0.16863 -0.16531 -0.15870 -0.10087
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03519 -2.03518 -2.03311 -2.03311 -1.00309 -1.00300 -1.00276 -1.00275
-1.00261 -1.00261 -1.00073 -1.00073 -1.00067 -1.00066 -1.00059 -1.00057
-0.57298 -0.54871 -0.54643 -0.52413 -0.24262 -0.22148 -0.21405 -0.20807
-0.19471 -0.18467 -0.18083 -0.17458 -0.16873 -0.16550 -0.15890 -0.10192
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 3, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.99598402477612E+01
hartree : 8.55446791418431E+01
xc : -2.78148071130346E+01
Ewald energy : -1.11884441108234E+02
psp_core : 1.17964436789057E+01
local_psp : -1.83713285260433E+02
spherical_terms : -6.32603076705113E+01
total_energy : -2.39371878083703E+02
total_energy_eV : -6.51364005982475E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 3, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91311503002702E+01
Ewald energy : -1.11884441108234E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.42487362231990E+01
spherical_terms : -5.90399251375643E+00
total_energy_dc : -2.39371876466553E+02
total_energy_dc_eV : -6.51364001581988E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.72893066E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.72893066E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.21779673E-05 sigma(2 1)= 6.38608048E-05
-Cartesian components of stress tensor (GPa) [Pressure= -6.3471E-01 GPa]
- sigma(1 1)= -2.56813963E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.56813963E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.41775886E+00 sigma(2 1)= 1.87884943E+00
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 3, image: 1, }
comment : Linear combination of ground state results
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -2.39272243E+02
entropy : 0.00000000E+00
fermie : -1.14445923E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.71717257E-05, 1.57503084E-05, 0.00000000E+00, ]
- [ 1.57503084E-05, 3.71717257E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.45567760E-05, ]
pressure_GPa: -1.6564E+00
cartesian_forces: # hartree/bohr
- [ 1.13052672E-03, 1.13052672E-03, 0.00000000E+00, ]
- [ 1.59540319E-03, -1.59540319E-03, 1.98841493E-26, ]
- [ -1.59540319E-03, 1.59540319E-03, -1.98841493E-26, ]
- [ -1.13052672E-03, -1.13052672E-03, 0.00000000E+00, ]
- [ 2.55223309E-02, -2.55223309E-02, -2.48551867E-27, ]
- [ -2.55223309E-02, 2.55223309E-02, 2.48551867E-27, ]
- [ -2.88321015E-03, -2.88321015E-03, 7.95365974E-27, ]
- [ 2.88321015E-03, 2.88321015E-03, -7.95365974E-27, ]
force_length_stats: {min: 1.59880622E-03, max: 3.60940265E-02, mean: 1.10066371E-02, }
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.3000000000E+01 1.3000000000E+01 1.3000000000E+01 Bohr
amu 2.29897680E+01 1.26904470E+02
bandpp 16
cellcharge1 0.0000000000E+00
cellcharge_2img1 2.5000000000E-02
cellcharge_3img1 5.0000000000E-02
cellcharge2 0.0000000000E+00
cellcharge_2img2 2.5000000000E-02
cellcharge_3img2 5.0000000000E-02
cellcharge3 0.0000000000E+00
cellcharge_2img3 2.5000000000E-02
cellcharge_3img3 5.0000000000E-02
cellcharge4 0.0000000000E+00
cellcharge_2img4 2.5000000000E-02
cellcharge_3img4 5.0000000000E-02
cellcharge5 0.0000000000E+00
cellcharge_2img5 2.5000000000E-02
cellcharge_3img5 5.0000000000E-02
densfor_pred 6
diemac 2.00000000E+00
ecut 1.70000000E+01 Hartree
etotal1 -2.3945019014E+02
etotal_2img1 -2.3944602701E+02
etotal_3img1 -2.3944186210E+02
etotal2 -2.3944128542E+02
etotal_2img2 -2.3943727348E+02
etotal_3img2 -2.3943325993E+02
etotal3 -2.3938881310E+02
etotal_2img3 -2.3938486222E+02
etotal_3img3 -2.3938090304E+02
etotal4 -1.1976715774E+02
etotal_2img4 -1.1977790463E+02
etotal_3img4 -1.1978861825E+02
etotal5 -2.3937713642E+02
etotal_2img5 -2.3937451026E+02
etotal_3img5 -2.3937187647E+02
fcart1 1.4406157776E-05 1.4406157776E-05 -0.0000000000E+00
2.7808356145E-04 -2.7808356145E-04 -1.9418114590E-30
-2.7808356145E-04 2.7808356145E-04 1.9418114590E-30
-1.4406157776E-05 -1.4406157776E-05 -0.0000000000E+00
2.9495703246E-03 -2.9495703246E-03 -3.8836229180E-30
-2.9495703246E-03 2.9495703246E-03 3.8836229180E-30
-8.8654156927E-04 -8.8654156927E-04 -1.5534491672E-29
8.8654156927E-04 8.8654156927E-04 1.5534491672E-29
fcart_2img1 7.2275730220E-06 7.2275730220E-06 -0.0000000000E+00
2.7713114793E-04 -2.7713114793E-04 -1.9418114590E-30
-2.7713114793E-04 2.7713114793E-04 1.9418114590E-30
-7.2275730220E-06 -7.2275730220E-06 -0.0000000000E+00
2.8975062325E-03 -2.8975062325E-03 -0.0000000000E+00
-2.8975062325E-03 2.8975062325E-03 -0.0000000000E+00
-8.7786112056E-04 -8.7786112056E-04 -0.0000000000E+00
8.7786112056E-04 8.7786112056E-04 -0.0000000000E+00
fcart_3img1 8.3779652664E-08 8.3779652664E-08 -0.0000000000E+00
2.7620224415E-04 -2.7620224415E-04 1.9418114590E-30
-2.7620224415E-04 2.7620224415E-04 -1.9418114590E-30
-8.3779652664E-08 -8.3779652664E-08 -0.0000000000E+00
2.8463546363E-03 -2.8463546363E-03 -3.8836229180E-30
-2.8463546363E-03 2.8463546363E-03 3.8836229180E-30
-8.6907672843E-04 -8.6907672843E-04 -0.0000000000E+00
8.6907672843E-04 8.6907672843E-04 -0.0000000000E+00
fcart2 1.2776050337E-03 1.2776050337E-03 -0.0000000000E+00
5.0291538394E-04 -5.0291538394E-04 -0.0000000000E+00
-5.0291538394E-04 5.0291538394E-04 -0.0000000000E+00
-1.2776050337E-03 -1.2776050337E-03 -0.0000000000E+00
4.8191630059E-03 -4.8191630059E-03 3.9768298680E-27
-4.8191630059E-03 4.8191630059E-03 -3.9768298680E-27
5.1514832041E-03 5.1514832041E-03 -0.0000000000E+00
-5.1514832041E-03 -5.1514832041E-03 -0.0000000000E+00
fcart_2img2 1.2855822453E-03 1.2855822453E-03 -0.0000000000E+00
5.1062470330E-04 -5.1062470330E-04 2.4855186675E-28
-5.1062470330E-04 5.1062470330E-04 -2.4855186675E-28
-1.2855822453E-03 -1.2855822453E-03 -0.0000000000E+00
4.7125540598E-03 -4.7125540598E-03 -0.0000000000E+00
-4.7125540598E-03 4.7125540598E-03 -0.0000000000E+00
5.0481728426E-03 5.0481728426E-03 -0.0000000000E+00
-5.0481728426E-03 -5.0481728426E-03 -0.0000000000E+00
fcart_3img2 1.2935123126E-03 1.2935123126E-03 -0.0000000000E+00
5.1840076462E-04 -5.1840076462E-04 -0.0000000000E+00
-5.1840076462E-04 5.1840076462E-04 -0.0000000000E+00
-1.2935123126E-03 -1.2935123126E-03 -0.0000000000E+00
4.6060472569E-03 -4.6060472569E-03 3.9768298680E-27
-4.6060472569E-03 4.6060472569E-03 -3.9768298680E-27
4.9448935972E-03 4.9448935972E-03 -0.0000000000E+00
-4.9448935972E-03 -4.9448935972E-03 -0.0000000000E+00
fcart3 -2.5922632937E-02 -2.5922632937E-02 -0.0000000000E+00
1.0308696862E-03 -1.0308696862E-03 9.9420746701E-28
-1.0308696862E-03 1.0308696862E-03 -9.9420746701E-28
2.5922632937E-02 2.5922632937E-02 -0.0000000000E+00
3.8285756512E-02 -3.8285756512E-02 -0.0000000000E+00
-3.8285756512E-02 3.8285756512E-02 -0.0000000000E+00
-8.3295400108E-03 -8.3295400108E-03 -0.0000000000E+00
8.3295400108E-03 8.3295400108E-03 -0.0000000000E+00
fcart_2img3 -2.6010339791E-02 -2.6010339791E-02 -0.0000000000E+00
1.0177153677E-03 -1.0177153677E-03 -0.0000000000E+00
-1.0177153677E-03 1.0177153677E-03 -0.0000000000E+00
2.6010339791E-02 2.6010339791E-02 -0.0000000000E+00
3.7992386452E-02 -3.7992386452E-02 -0.0000000000E+00
-3.7992386452E-02 3.7992386452E-02 -0.0000000000E+00
-8.3180031867E-03 -8.3180031867E-03 -0.0000000000E+00
8.3180031867E-03 8.3180031867E-03 -0.0000000000E+00
fcart_3img3 -2.6097067320E-02 -2.6097067320E-02 -0.0000000000E+00
1.0038380555E-03 -1.0038380555E-03 -0.0000000000E+00
-1.0038380555E-03 1.0038380555E-03 -0.0000000000E+00
2.6097067320E-02 2.6097067320E-02 -0.0000000000E+00
3.7707188566E-02 -3.7707188566E-02 1.9884149340E-27
-3.7707188566E-02 3.7707188566E-02 -1.9884149340E-27
-8.3057540125E-03 -8.3057540125E-03 -0.0000000000E+00
8.3057540125E-03 8.3057540125E-03 -0.0000000000E+00
fcart4 5.1111937693E-02 5.1111937693E-02 3.7549115383E-29
-8.6958808458E-01 8.6958808458E-01 -2.0898651013E-29
8.6958808458E-01 -8.6958808458E-01 1.0170332332E-29
-5.1111937693E-02 -5.1111937693E-02 -5.3641593405E-30
6.0424369149E-01 -6.0424369149E-01 -5.3641593405E-30
-6.0424369149E-01 6.0424369149E-01 -5.3641593405E-30
-3.2339121270E+01 -3.2339121270E+01 5.6773807348E-29
3.2339121270E+01 3.2339121270E+01 -6.7502126029E-29
fcart_2img4 4.9842005702E-02 4.9842005702E-02 -0.0000000000E+00
-8.6923682495E-01 8.6923682495E-01 -1.5534491672E-29
8.6923682495E-01 -8.6923682495E-01 1.5534491672E-29
-4.9842005702E-02 -4.9842005702E-02 -0.0000000000E+00
6.0355028226E-01 -6.0355028226E-01 -0.0000000000E+00
-6.0355028226E-01 6.0355028226E-01 -0.0000000000E+00
-3.2339016404E+01 -3.2339016404E+01 6.2137966688E-29
3.2339016404E+01 3.2339016404E+01 -6.2137966688E-29
fcart_3img4 4.8602659245E-02 4.8602659245E-02 -0.0000000000E+00
-8.6889167374E-01 8.6889167374E-01 1.5534491672E-29
8.6889167374E-01 -8.6889167374E-01 -1.5534491672E-29
-4.8602659245E-02 -4.8602659245E-02 -0.0000000000E+00
6.0286662311E-01 -6.0286662311E-01 1.5534491672E-29
-6.0286662311E-01 6.0286662311E-01 -1.5534491672E-29
-3.2338918428E+01 -3.2338918428E+01 6.2137966688E-29
3.2338918428E+01 3.2338918428E+01 -6.2137966688E-29
fcart5 -2.2261062748E-04 -2.2261062748E-04 -0.0000000000E+00
1.5353680159E-03 -1.5353680159E-03 -0.0000000000E+00
-1.5353680159E-03 1.5353680159E-03 -0.0000000000E+00
2.2261062748E-04 2.2261062748E-04 -0.0000000000E+00
5.5619195910E-02 -5.5619195910E-02 -0.0000000000E+00
-5.5619195910E-02 5.5619195910E-02 -0.0000000000E+00
-2.3124017581E-03 -2.3124017581E-03 7.9536597361E-27
2.3124017581E-03 2.3124017581E-03 -7.9536597361E-27
fcart_2img5 -1.8905682869E-04 -1.8905682869E-04 -0.0000000000E+00
1.5367606686E-03 -1.5367606686E-03 2.4855186675E-28
-1.5367606686E-03 1.5367606686E-03 -2.4855186675E-28
1.8905682869E-04 1.8905682869E-04 -0.0000000000E+00
5.4864784388E-02 -5.4864784388E-02 -0.0000000000E+00
-5.4864784388E-02 5.4864784388E-02 -0.0000000000E+00
-2.3265085574E-03 -2.3265085574E-03 7.9536597361E-27
2.3265085574E-03 2.3265085574E-03 -7.9536597361E-27
fcart_3img5 -1.5605229983E-04 -1.5605229983E-04 -0.0000000000E+00
1.5379368680E-03 -1.5379368680E-03 -0.0000000000E+00
-1.5379368680E-03 1.5379368680E-03 -0.0000000000E+00
1.5605229983E-04 1.5605229983E-04 -0.0000000000E+00
5.4106393074E-02 -5.4106393074E-02 1.2427593338E-28
-5.4106393074E-02 5.4106393074E-02 -1.2427593338E-28
-2.3402885356E-03 -2.3402885356E-03 7.9536597361E-27
2.3402885356E-03 2.3402885356E-03 -7.9536597361E-27
- fftalg 312
iatfix 5 6
imgmov 6
ionmov 2
ixc -101130
jdtset 1 2 3 4 5
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 2.60000000E+01
mixesimgf -5.90000000E+01 8.00000000E+01 -2.00000000E+01
P mkmem 1
natfix 2
natom 8
nband 32
ndtset 5
ndynimage 3
ngfft 50 50 50
ngfftdg 80 80 80
nimage 3
nkpt 2
- npband 2
- npimage 3
- np_spkpt 4
nspden 2
nsppol 2
nstep 20
nsym 8
ntimimage 3
ntypat 2
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
occ_2img 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.975000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
occ_3img 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.950000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
occopt 0
optforces 1
paral_kgb 1
pawecutdg 4.00000000E+01 Hartree
prtden 0
prtebands 0
prteig 0
prtgsr 0
prtvol 1
prtwf 0
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 65
strten1 7.3099437628E-05 7.3099437628E-05 7.6141279527E-05
0.0000000000E+00 0.0000000000E+00 7.6299886418E-07
strten_2img1 7.3548105106E-05 7.3548105106E-05 7.6578902652E-05
0.0000000000E+00 0.0000000000E+00 3.5091196404E-07
strten_3img1 7.3997636242E-05 7.3997636242E-05 7.7018160196E-05
0.0000000000E+00 0.0000000000E+00 -5.9660268214E-08
strten2 6.6113771079E-05 6.6113771079E-05 8.3618303971E-05
0.0000000000E+00 0.0000000000E+00 -4.8052131758E-06
strten_2img2 6.6694465048E-05 6.6694465048E-05 8.3948633696E-05
0.0000000000E+00 0.0000000000E+00 -4.7651416765E-06
strten_3img2 6.7275820103E-05 6.7275820103E-05 8.4280298694E-05
0.0000000000E+00 0.0000000000E+00 -4.7248115010E-06
strten3 -8.2826302105E-05 -8.2826302105E-05 5.9438341273E-05
0.0000000000E+00 0.0000000000E+00 1.1839662836E-05
strten_2img3 -8.2075835634E-05 -8.2075835634E-05 5.9784707743E-05
0.0000000000E+00 0.0000000000E+00 1.1007573532E-05
strten_3img3 -8.1335314153E-05 -8.1335314153E-05 6.0148357674E-05
0.0000000000E+00 0.0000000000E+00 1.0193578442E-05
strten4 6.0976829955E-03 6.0976829955E-03 1.6677827471E-02
0.0000000000E+00 0.0000000000E+00 -7.6435358998E-03
strten_2img4 6.0985873071E-03 6.0985873071E-03 1.6683689453E-02
0.0000000000E+00 0.0000000000E+00 -7.6453646844E-03
strten_3img4 6.0995211265E-03 6.0995211265E-03 1.6689455717E-02
0.0000000000E+00 0.0000000000E+00 -7.6472431917E-03
strten5 -1.1148649622E-05 -1.1148649622E-05 8.1510140799E-05
0.0000000000E+00 0.0000000000E+00 6.6400562488E-05
strten_2img5 -9.9397151900E-06 -9.9397151900E-06 8.1840180370E-05
0.0000000000E+00 0.0000000000E+00 6.5132494878E-05
strten_3img5 -8.7289306591E-06 -8.7289306591E-06 8.2177967322E-05
0.0000000000E+00 0.0000000000E+00 6.3860804752E-05
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
toldff 1.00000000E-06
tolimg 5.00000000E-06 Hartree
tolmxf 1.00000000E-05
typat 1 1 1 1 2 2 2 2
use_gemm_nonlop 1
useylm 1
wfoptalg 114
wtk 0.50000 0.50000
xangst1 -1.4340557596E-04 -1.4340557596E-04 1.3070593314E-27
1.2508818505E-04 3.4395267676E+00 3.4396518558E+00
3.4395267676E+00 1.2508818505E-04 3.4396518558E+00
3.4397952614E+00 3.4397952614E+00 -1.3070593314E-27
3.3020657816E+00 1.3758607423E-01 0.0000000000E+00
1.3758607423E-01 3.3020657816E+00 0.0000000000E+00
-2.8876022030E-04 -2.8876022030E-04 3.4396518558E+00
3.4399406161E+00 3.4399406161E+00 3.4396518558E+00
xangst2 -2.6171596581E-01 -2.6171596581E-01 0.0000000000E+00
9.2385149950E-02 3.3472667059E+00 3.4396518558E+00
3.3472667059E+00 9.2385149950E-02 3.4396518558E+00
3.7013678216E+00 3.7013678216E+00 0.0000000000E+00
3.1644797074E+00 2.7517214847E-01 0.0000000000E+00
2.7517214847E-01 3.1644797074E+00 0.0000000000E+00
-2.9132016048E-01 -2.9132016048E-01 3.4396518558E+00
3.7309720163E+00 3.7309720163E+00 3.4396518558E+00
xangst3 3.8990978578E-01 3.8990978578E-01 -7.7119661814E-44
-7.5052394062E-02 3.5147042499E+00 3.4396518558E+00
3.5147042499E+00 -7.5052394062E-02 3.4396518558E+00
3.0497420701E+00 3.0497420701E+00 7.7119661814E-44
3.0268936331E+00 4.1275822270E-01 0.0000000000E+00
4.1275822270E-01 3.0268936331E+00 0.0000000000E+00
2.7721430997E-01 2.7721430997E-01 3.4396518558E+00
3.1624375459E+00 3.1624375459E+00 3.4396518558E+00
xangst4 3.5244486470E+00 3.5244486470E+00 0.0000000000E+00
-4.2662688307E-01 3.8662787389E+00 3.4396518558E+00
3.8662787389E+00 -4.2662688307E-01 3.4396518558E+00
-8.4796791152E-02 -8.4796791152E-02 0.0000000000E+00
2.8893075589E+00 5.5034429693E-01 0.0000000000E+00
5.5034429693E-01 2.8893075589E+00 0.0000000000E+00
1.5372925223E+00 1.5372925223E+00 3.4396518558E+00
1.9023593335E+00 1.9023593335E+00 3.4396518558E+00
xangst5 -2.5519565138E-01 -2.5519565138E-01 -3.7706574215E-26
2.0186653267E-02 3.4194652026E+00 3.4396518558E+00
3.4194652026E+00 2.0186653267E-02 3.4396518558E+00
3.6948475072E+00 3.6948475072E+00 4.5735686216E-26
2.7517214847E+00 6.8793037117E-01 0.0000000000E+00
6.8793037117E-01 2.7517214847E+00 0.0000000000E+00
-7.0844920458E-02 -7.0844920458E-02 3.4396518558E+00
3.5104967763E+00 3.5104967763E+00 3.4396518558E+00
xcart1 -2.7099726449E-04 -2.7099726449E-04 2.4699841759E-27
2.3638241220E-04 6.4997636176E+00 6.5000000000E+00
6.4997636176E+00 2.3638241220E-04 6.5000000000E+00
6.5002709973E+00 6.5002709973E+00 -2.4699841759E-27
6.2400000000E+00 2.6000000000E-01 0.0000000000E+00
2.6000000000E-01 6.2400000000E+00 0.0000000000E+00
-5.4567773443E-04 -5.4567773443E-04 6.5000000000E+00
6.5005456777E+00 6.5005456777E+00 6.5000000000E+00
xcart2 -4.9457149998E-01 -4.9457149998E-01 0.0000000000E+00
1.7458263215E-01 6.3254173678E+00 6.5000000000E+00
6.3254173678E+00 1.7458263215E-01 6.5000000000E+00
6.9945715000E+00 6.9945715000E+00 0.0000000000E+00
5.9800000000E+00 5.2000000000E-01 0.0000000000E+00
5.2000000000E-01 5.9800000000E+00 0.0000000000E+00
-5.5051532030E-01 -5.5051532030E-01 6.5000000000E+00
7.0505153203E+00 7.0505153203E+00 6.5000000000E+00
xcart3 7.3682271165E-01 7.3682271165E-01 -1.4573504029E-43
-1.4182847040E-01 6.6418284704E+00 6.5000000000E+00
6.6418284704E+00 -1.4182847040E-01 6.5000000000E+00
5.7631772883E+00 5.7631772883E+00 1.4573504029E-43
5.7200000000E+00 7.8000000000E-01 0.0000000000E+00
7.8000000000E-01 5.7200000000E+00 0.0000000000E+00
5.2385912595E-01 5.2385912595E-01 6.5000000000E+00
5.9761408740E+00 5.9761408740E+00 6.5000000000E+00
xcart4 6.6602427122E+00 6.6602427122E+00 0.0000000000E+00
-8.0620796993E-01 7.3062079699E+00 6.5000000000E+00
7.3062079699E+00 -8.0620796993E-01 6.5000000000E+00
-1.6024271222E-01 -1.6024271222E-01 0.0000000000E+00
5.4600000000E+00 1.0400000000E+00 0.0000000000E+00
1.0400000000E+00 5.4600000000E+00 0.0000000000E+00
2.9050618534E+00 2.9050618534E+00 6.5000000000E+00
3.5949381466E+00 3.5949381466E+00 6.5000000000E+00
xcart5 -4.8224989141E-01 -4.8224989141E-01 -7.1255098676E-26
3.8147246214E-02 6.4618527538E+00 6.5000000000E+00
6.4618527538E+00 3.8147246214E-02 6.5000000000E+00
6.9822498914E+00 6.9822498914E+00 8.6427921448E-26
5.2000000000E+00 1.3000000000E+00 0.0000000000E+00
1.3000000000E+00 5.2000000000E+00 0.0000000000E+00
-1.3387749757E-01 -1.3387749757E-01 6.5000000000E+00
6.6338774976E+00 6.6338774976E+00 6.5000000000E+00
xred1 -2.0845943422E-05 -2.0845943422E-05 1.8999878276E-28
1.8183262477E-05 4.9998181674E-01 5.0000000000E-01
4.9998181674E-01 1.8183262477E-05 5.0000000000E-01
5.0002084594E-01 5.0002084594E-01 -1.8999878276E-28
4.8000000000E-01 2.0000000000E-02 0.0000000000E+00
2.0000000000E-02 4.8000000000E-01 0.0000000000E+00
-4.1975210341E-05 -4.1975210341E-05 5.0000000000E-01
5.0004197521E-01 5.0004197521E-01 5.0000000000E-01
xred2 -3.8043961537E-02 -3.8043961537E-02 0.0000000000E+00
1.3429433242E-02 4.8657056676E-01 5.0000000000E-01
4.8657056676E-01 1.3429433242E-02 5.0000000000E-01
5.3804396154E-01 5.3804396154E-01 0.0000000000E+00
4.6000000000E-01 4.0000000000E-02 0.0000000000E+00
4.0000000000E-02 4.6000000000E-01 0.0000000000E+00
-4.2347332330E-02 -4.2347332330E-02 5.0000000000E-01
5.4234733233E-01 5.4234733233E-01 5.0000000000E-01
xred3 5.6678670127E-02 5.6678670127E-02 -1.1210387715E-44
-1.0909882338E-02 5.1090988234E-01 5.0000000000E-01
5.1090988234E-01 -1.0909882338E-02 5.0000000000E-01
4.4332132987E-01 4.4332132987E-01 1.1210387715E-44
4.4000000000E-01 6.0000000000E-02 0.0000000000E+00
6.0000000000E-02 4.4000000000E-01 0.0000000000E+00
4.0296855842E-02 4.0296855842E-02 5.0000000000E-01
4.5970314416E-01 4.5970314416E-01 5.0000000000E-01
xred4 5.1232636248E-01 5.1232636248E-01 0.0000000000E+00
-6.2015997687E-02 5.6201599769E-01 5.0000000000E-01
5.6201599769E-01 -6.2015997687E-02 5.0000000000E-01
-1.2326362479E-02 -1.2326362479E-02 0.0000000000E+00
4.2000000000E-01 8.0000000000E-02 0.0000000000E+00
8.0000000000E-02 4.2000000000E-01 0.0000000000E+00
2.2346629641E-01 2.2346629641E-01 5.0000000000E-01
2.7653370359E-01 2.7653370359E-01 5.0000000000E-01
xred5 -3.7096145493E-02 -3.7096145493E-02 -5.4811614366E-27
2.9344035549E-03 4.9706559645E-01 5.0000000000E-01
4.9706559645E-01 2.9344035549E-03 5.0000000000E-01
5.3709614549E-01 5.3709614549E-01 6.6483016498E-27
4.0000000000E-01 1.0000000000E-01 0.0000000000E+00
1.0000000000E-01 4.0000000000E-01 0.0000000000E+00
-1.0298269044E-02 -1.0298269044E-02 5.0000000000E-01
5.1029826904E-01 5.1029826904E-01 5.0000000000E-01
znucl 11.00000 53.00000
================================================================================
- 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] Specification of an extensible and portable file format for electronic structure and crystallographic data
- X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,
- Comput. Material Science 43, 1056 (2008).
- Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008
-
- [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [3] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [4] Large scale ab initio calculations based on three levels of parallelization
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
- Strong suggestion to cite this paper in your publications.
- This paper is also available at http://www.arxiv.org/abs/0707.3405
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
-
- [5] 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
-
- [6] 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
-
- [7] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 318.4 wall= 318.6
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 7644.7 wall= 7645.6
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