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.Version 10.2.4.2 of ABINIT, released Nov 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Wed 6 Nov 2024.
- ( at 20h26 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_gonze-10.2/tests/Test_suite/v5_t16/t16.abi
- output file -> t16.abo
- root for input files -> t16i
- root for output files -> t16o
invars1: COMMENT -
With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
invars1: COMMENT -
With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
DATASET 1 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 1
- mband = 28 mffmem = 1 mkmem = 3
mpw = 277 nfft = 8192 nkpt = 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 32 nfftf = 8192
================================================================================
P This job should need less than 9.233 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.357 Mbytes ; DEN or POT disk file : 0.065 Mbytes.
================================================================================
DATASET 2 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 1
- mband = 28 mffmem = 1 mkmem = 3
mpw = 277 nfft = 8192 nkpt = 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 32 nfftf = 8192
================================================================================
P This job should need less than 9.233 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.357 Mbytes ; DEN or POT disk file : 0.065 Mbytes.
================================================================================
DATASET 3 : magnetic group, Shubnikov type IV
Fedorov space group R-3 m (#166)
Magnetic Bravais lattice hR_I (rhombohedral, centered magnetic, #31)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 24 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 1
- mband = 28 mffmem = 1 mkmem = 3
mpw = 277 nfft = 8192 nkpt = 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 32 nfftf = 8192
================================================================================
P This job should need less than 11.256 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.712 Mbytes ; DEN or POT disk file : 0.127 Mbytes.
================================================================================
DATASET 4 : magnetic group, Shubnikov type IV
Fedorov space group R-3 m (#166)
Magnetic Bravais lattice hR_I (rhombohedral, centered magnetic, #31)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 1
- mband = 28 mffmem = 1 mkmem = 3
mpw = 277 nfft = 8192 nkpt = 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 32 nfftf = 8192
================================================================================
P This job should need less than 10.992 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.357 Mbytes ; DEN or POT disk file : 0.065 Mbytes.
================================================================================
DATASET 5 : the space group has not been recognized
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 4 nspinor = 2
nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 1
- mband = 60 mffmem = 1 mkmem = 4
mpw = 277 nfft = 7680 nkpt = 4
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 32 nfftf = 8192
================================================================================
P This job should need less than 16.394 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.016 Mbytes ; DEN or POT disk file : 0.065 Mbytes.
================================================================================
DATASET 6 : the space group has not been recognized
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 4 nspinor = 2
nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 1
- mband = 60 mffmem = 1 mkmem = 4
mpw = 277 nfft = 7680 nkpt = 4
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 32 nfftf = 8192
================================================================================
P This job should need less than 16.394 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.016 Mbytes ; DEN or POT disk file : 0.065 Mbytes.
================================================================================
DATASET 7 : the space group has not been recognized
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 4 nspinor = 2
nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 1
- mband = 60 mffmem = 1 mkmem = 4
mpw = 277 nfft = 7680 nkpt = 4
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 32 nfftf = 8192
================================================================================
P This job should need less than 16.394 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.016 Mbytes ; DEN or POT disk file : 0.065 Mbytes.
================================================================================
DATASET 8 : magnetic group, Shubnikov type IV
Fedorov space group R3 2 (#155)
Magnetic Bravais lattice hR_I (rhombohedral, centered magnetic, #31)
================================================================================
Values of the parameters that define the memory need for DATASET 8.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 1 nspinor = 2
nsppol = 1 nsym = 12 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 1
- mband = 60 mffmem = 1 mkmem = 4
mpw = 277 nfft = 8192 nkpt = 4
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 32 nfftf = 8192
================================================================================
P This job should need less than 12.223 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.016 Mbytes ; DEN or POT disk file : 0.065 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 7.9200000000E+00 7.9200000000E+00 7.9200000000E+00 Bohr
amu 5.86900000E+01 1.59994000E+01
bs_loband1 0
bs_loband2 0
bs_loband3 0 0
bs_loband4 0
bs_loband5 0
bs_loband6 0
bs_loband7 0
bs_loband8 0
chkprim1 0
chkprim2 0
chkprim3 1
chkprim4 1
chkprim5 1
chkprim6 1
chkprim7 1
chkprim8 1
chksymbreak 0
diemix 5.00000000E-01
diemixmag1 5.00000000E-01
diemixmag2 5.00000000E-01
diemixmag3 5.00000000E-01
diemixmag4 5.00000000E-01
diemixmag5 -1.00000000E+00
diemixmag6 -1.00000000E+00
diemixmag7 -1.00000000E+00
diemixmag8 -1.00000000E+00
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0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
dmatpawu4 1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
dmatpawu5 1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
dmatpawu6 1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
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dmatpawu7 1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
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dmatpawu8 1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
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ecut 8.00000000E+00 Hartree
- fftalg 512
ixc 7
jdtset 1 2 3 4 5 6 7 8
jpawu1 0.00000000E+00 0.00000000E+00 Hartree
jpawu2 3.50000000E-02 0.00000000E+00 Hartree
jpawu3 3.50000000E-02 0.00000000E+00 Hartree
jpawu4 3.50000000E-02 0.00000000E+00 Hartree
jpawu5 0.00000000E+00 0.00000000E+00 Hartree
jpawu6 3.50000000E-02 0.00000000E+00 Hartree
jpawu7 3.50000000E-02 0.00000000E+00 Hartree
jpawu8 3.50000000E-02 0.00000000E+00 Hartree
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt3 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt4 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt5 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt6 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt7 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt8 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kptopt1 1
kptopt2 1
kptopt3 1
kptopt4 1
kptopt5 4
kptopt6 4
kptopt7 4
kptopt8 4
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.12005714E+01
lpawu1 -1 -1
lpawu2 2 -1
lpawu3 2 -1
lpawu4 2 -1
lpawu5 2 -1
lpawu6 2 -1
lpawu7 2 -1
lpawu8 2 -1
P mkmem1 3
P mkmem2 3
P mkmem3 3
P mkmem4 3
P mkmem5 4
P mkmem6 4
P mkmem7 4
P mkmem8 4
natom 4
nband1 28
nband2 28
nband3 28
nband4 28
nband5 60
nband6 60
nband7 60
nband8 60
ndtset 8
ngfft1 16 16 32
ngfft2 16 16 32
ngfft3 16 16 32
ngfft4 16 16 32
ngfft5 16 16 30
ngfft6 16 16 30
ngfft7 16 16 30
ngfft8 16 16 32
ngfftdg 16 16 32
nkpt1 3
nkpt2 3
nkpt3 3
nkpt4 3
nkpt5 4
nkpt6 4
nkpt7 4
nkpt8 4
nspden1 1
nspden2 1
nspden3 2
nspden4 2
nspden5 4
nspden6 4
nspden7 4
nspden8 1
nspinor1 1
nspinor2 1
nspinor3 1
nspinor4 1
nspinor5 2
nspinor6 2
nspinor7 2
nspinor8 2
nsppol1 1
nsppol2 1
nsppol3 2
nsppol4 1
nsppol5 1
nsppol6 1
nsppol7 1
nsppol8 1
nstep1 15
nstep2 15
nstep3 15
nstep4 15
nstep5 15
nstep6 10
nstep7 16
nstep8 16
nsym1 24
nsym2 24
nsym3 24
nsym4 24
nsym5 4
nsym6 4
nsym7 4
nsym8 12
ntypat 2
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000 0.000000 0.000000
occ3 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000
occ5 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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occ6 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ7 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ8 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
optforces 1
pawcpxocc1 1
pawcpxocc2 1
pawcpxocc3 1
pawcpxocc4 1
pawcpxocc5 2
pawcpxocc6 2
pawcpxocc7 2
pawcpxocc8 2
pawecutdg 1.00000000E+01 Hartree
pawprtvol 3
pawspnorb1 0
pawspnorb2 0
pawspnorb3 0
pawspnorb4 0
pawspnorb5 0
pawspnorb6 0
pawspnorb7 1
pawspnorb8 1
prtden 0
prteig 0
prtwf 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
1.0000000000E+00 1.0000000000E+00 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 0
spgroup2 0
spgroup3 166
spgroup4 166
spgroup5 0
spgroup6 0
spgroup7 0
spgroup8 155
spinat1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat3 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat4 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat5 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat6 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat7 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat8 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm2 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm3 1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1
symafm4 1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1
symafm5 1 -1 -1 1
symafm6 1 -1 -1 1
symafm7 1 -1 -1 1
symafm8 1 -1 1 -1 1 -1 1 -1 1 -1
1 -1
symrel1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 -1 0 0 -2 1 0 -1 0 1 -1 0 0 -2 1
0 1 0 -1 1 0 0 2 -1 0 1 0 -1 1 0 0 2 -1
1 -1 0 0 -1 0 0 -2 1 1 -1 0 0 -1 0 0 -2 1
-1 1 0 0 1 0 0 2 -1 -1 1 0 0 1 0 0 2 -1
-1 1 0 -1 0 0 -2 0 1 -1 1 0 -1 0 0 -2 0 1
1 -1 0 1 0 0 2 0 -1 1 -1 0 1 0 0 2 0 -1
-1 0 0 -1 1 0 -2 0 1 -1 0 0 -1 1 0 -2 0 1
1 0 0 1 -1 0 2 0 -1 1 0 0 1 -1 0 2 0 -1
symrel2 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 -1 0 0 -2 1 0 -1 0 1 -1 0 0 -2 1
0 1 0 -1 1 0 0 2 -1 0 1 0 -1 1 0 0 2 -1
1 -1 0 0 -1 0 0 -2 1 1 -1 0 0 -1 0 0 -2 1
-1 1 0 0 1 0 0 2 -1 -1 1 0 0 1 0 0 2 -1
-1 1 0 -1 0 0 -2 0 1 -1 1 0 -1 0 0 -2 0 1
1 -1 0 1 0 0 2 0 -1 1 -1 0 1 0 0 2 0 -1
-1 0 0 -1 1 0 -2 0 1 -1 0 0 -1 1 0 -2 0 1
1 0 0 1 -1 0 2 0 -1 1 0 0 1 -1 0 2 0 -1
symrel3 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 -1 0 0 -2 1 0 -1 0 1 -1 0 0 -2 1
0 1 0 -1 1 0 0 2 -1 0 1 0 -1 1 0 0 2 -1
1 -1 0 0 -1 0 0 -2 1 1 -1 0 0 -1 0 0 -2 1
-1 1 0 0 1 0 0 2 -1 -1 1 0 0 1 0 0 2 -1
-1 1 0 -1 0 0 -2 0 1 -1 1 0 -1 0 0 -2 0 1
1 -1 0 1 0 0 2 0 -1 1 -1 0 1 0 0 2 0 -1
-1 0 0 -1 1 0 -2 0 1 -1 0 0 -1 1 0 -2 0 1
1 0 0 1 -1 0 2 0 -1 1 0 0 1 -1 0 2 0 -1
symrel4 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 -1 0 0 -2 1 0 -1 0 1 -1 0 0 -2 1
0 1 0 -1 1 0 0 2 -1 0 1 0 -1 1 0 0 2 -1
1 -1 0 0 -1 0 0 -2 1 1 -1 0 0 -1 0 0 -2 1
-1 1 0 0 1 0 0 2 -1 -1 1 0 0 1 0 0 2 -1
-1 1 0 -1 0 0 -2 0 1 -1 1 0 -1 0 0 -2 0 1
1 -1 0 1 0 0 2 0 -1 1 -1 0 1 0 0 2 0 -1
-1 0 0 -1 1 0 -2 0 1 -1 0 0 -1 1 0 -2 0 1
1 0 0 1 -1 0 2 0 -1 1 0 0 1 -1 0 2 0 -1
symrel5 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
symrel6 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
symrel7 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
symrel8 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 -1 0 0 -2 1 0 -1 0 1 -1 0 0 -2 1
-1 1 0 0 1 0 0 2 -1 -1 1 0 0 1 0 0 2 -1
-1 1 0 -1 0 0 -2 0 1 -1 1 0 -1 0 0 -2 0 1
1 0 0 1 -1 0 2 0 -1 1 0 0 1 -1 0 2 0 -1
tnons1 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
tnons2 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
tnons3 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
tnons4 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
tnons5 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
tnons6 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
tnons7 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
tnons8 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
tolvrs 1.00000000E-07
tsmear 1.50000000E-02 Hartree
typat 1 1 2 2
upawu1 0.00000000E+00 0.00000000E+00 Hartree
upawu2 3.00000000E-01 0.00000000E+00 Hartree
upawu3 3.00000000E-01 0.00000000E+00 Hartree
upawu4 3.00000000E-01 0.00000000E+00 Hartree
upawu5 0.00000000E+00 0.00000000E+00 Hartree
upawu6 3.00000000E-01 0.00000000E+00 Hartree
upawu7 3.00000000E-01 0.00000000E+00 Hartree
upawu8 3.00000000E-01 0.00000000E+00 Hartree
usedmatpu1 0
usedmatpu2 3
usedmatpu3 3
usedmatpu4 3
usedmatpu5 3
usedmatpu6 3
usedmatpu7 3
usedmatpu8 3
usepawu1 0
usepawu2 1
usepawu3 1
usepawu4 1
usepawu5 1
usepawu6 1
usepawu7 1
usepawu8 1
useylm 1
wtk1 0.25000 0.50000 0.25000
wtk2 0.25000 0.50000 0.25000
wtk3 0.25000 0.50000 0.25000
wtk4 0.25000 0.50000 0.25000
wtk5 0.25000 0.25000 0.25000 0.25000
wtk6 0.25000 0.25000 0.25000 0.25000
wtk7 0.25000 0.25000 0.25000 0.25000
wtk8 0.25000 0.25000 0.25000 0.25000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0955417460E+00 2.0955417460E+00 -2.0880793867E-33
2.0955417460E+00 2.0955417460E+00 2.0955417460E+00
4.1910834920E+00 4.1910834920E+00 2.0955417460E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.9600000000E+00 3.9600000000E+00 -3.9458981845E-33
3.9600000000E+00 3.9600000000E+00 3.9600000000E+00
7.9200000000E+00 7.9200000000E+00 3.9600000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-2.7710718120E-17 2.7710718120E-17 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 2.5000000000E-01
5.0000000000E-01 5.0000000000E-01 7.5000000000E-01
znucl 28.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
chkinp: Checking input parameters for consistency, jdtset= 7.
chkinp: Checking input parameters for consistency, jdtset= 8.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 4, nkpt: 3, mband: 28, nsppol: 1, nspinor: 1, nspden: 1, mpw: 277, }
cutoff_energies: {ecut: 8.0, pawecutdg: 10.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.50000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.9600000 3.9600000 G(1)= -0.1262626 0.1262626 0.1262626
R(2)= 3.9600000 0.0000000 3.9600000 G(2)= 0.1262626 -0.1262626 0.1262626
R(3)= 7.9200000 7.9200000 0.0000000 G(3)= 0.0631313 0.0631313 -0.0631313
Unit cell volume ucvol= 2.4839654E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
ecut(hartree)= 8.000 => boxcut(ratio)= 2.24388
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 10.069997 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00699
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_gonze-10.2/tests/Pspdir/28ni.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_gonze-10.2/tests/Pspdir/28ni.paw
- Paw atomic data for element Ni - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.0.5
- 28.00000 18.00000 20061204 znucl, zion, pspdat
7 7 2 0 350 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
Spheres core radius: rc_sph= 2.30000000
3 radial meshes are used:
- mesh 1: r(i)=AA*exp(BB*(i-2)), size= 350 , AA= 0.11804E-04 BB= 0.35000E-01
- mesh 2: r(i)=step*(i-1), size= 921 , step= 0.25000E-02
- mesh 3: r(i)=AA*exp(BB*(i-2)), size= 391 , AA= 0.11804E-04 BB= 0.35000E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 3
Compensation charge density is 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/ABINIT3/eos_gnu_13.2_mpich/trunk_gonze-10.2/tests/Pspdir/8o.2.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_gonze-10.2/tests/Pspdir/8o.2.paw
- Paw atomic data extracted from US-psp (D.Vanderbilt): Oxygen
- 8.00000 6.00000 20050722 znucl, zion, pspdat
7 11 2 0 489 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 1.21105161
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 489 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 548 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 509 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 613 , AA= 0.30984E-03 BB= 0.16949E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
5.32753584E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 270.500 270.474
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 15, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -366.02601880461 -3.660E+02 8.116E+00 2.310E+01 1.992E-31 1.992E-31
ETOT 2 -371.14366813364 -5.118E+00 3.594E-02 1.319E+01 1.660E-31 3.320E-32
ETOT 3 -370.94071489513 2.030E-01 2.020E-03 4.627E+00 3.320E-32 0.000E+00
ETOT 4 -370.82617163685 1.145E-01 3.047E-03 5.531E-01 0.000E+00 0.000E+00
ETOT 5 -370.82796460054 -1.793E-03 2.099E-03 3.007E-01 4.980E-32 4.980E-32
ETOT 6 -370.81666896979 1.130E-02 6.765E-04 6.366E-03 4.980E-32 0.000E+00
ETOT 7 -370.81679295471 -1.240E-04 1.866E-04 1.586E-03 0.000E+00 0.000E+00
ETOT 8 -370.81679741850 -4.464E-06 7.589E-05 2.274E-03 0.000E+00 0.000E+00
ETOT 9 -370.81676254269 3.488E-05 2.671E-05 1.137E-05 6.640E-32 6.640E-32
ETOT 10 -370.81676275356 -2.109E-07 9.990E-06 1.247E-06 1.660E-31 9.960E-32
ETOT 11 -370.81676277130 -1.774E-08 3.519E-06 1.717E-06 8.300E-32 4.980E-32
ETOT 12 -370.81676274993 2.137E-08 1.358E-06 2.865E-08 3.320E-32 4.980E-32
At SCF step 12 nres2 = 2.87E-08 < tolvrs= 1.00E-07 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.52754257E-02 sigma(3 2)= -1.64468508E-04
sigma(2 2)= 2.52754257E-02 sigma(3 1)= -1.64468508E-04
sigma(3 3)= 2.52754257E-02 sigma(2 1)= 1.64468508E-04
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.9600000, 3.9600000, ]
- [ 3.9600000, 0.0000000, 3.9600000, ]
- [ 7.9200000, 7.9200000, 0.0000000, ]
lattice_lengths: [ 5.60029, 5.60029, 11.20057, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.4839654E+02
convergence: {deltae: 2.137E-08, res2: 2.865E-08, residm: 1.358E-06, diffor: 3.320E-32, }
etotal : -3.70816763E+02
entropy : 0.00000000E+00
fermie : 1.79476968E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.52754257E-02, 1.64468508E-04, -1.64468508E-04, ]
- [ 1.64468508E-04, 2.52754257E-02, -1.64468508E-04, ]
- [ -1.64468508E-04, -1.64468508E-04, 2.52754257E-02, ]
pressure_GPa: -7.4363E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
- [ -2.7711E-17, 2.7711E-17, 5.0000E-01, Ni]
- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, O]
- [ 5.0000E-01, 5.0000E-01, 7.5000E-01, O]
cartesian_forces: # hartree/bohr
- [ -1.66006083E-32, -1.66006083E-32, 1.66006083E-32, ]
- [ -1.66006083E-32, -1.66006083E-32, 1.66006083E-32, ]
- [ -1.66006083E-32, -1.66006083E-32, 1.66006083E-32, ]
- [ 4.98018248E-32, 4.98018248E-32, -4.98018248E-32, ]
force_length_stats: {min: 2.87530970E-32, max: 8.62592909E-32, mean: 4.31296455E-32, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.30000 17.20375487
2 2.30000 17.20375487
3 1.21105 3.41872968
4 1.21105 3.41872968
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 21.863430214404705
Compensation charge over fft grid = 21.864841401311359
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-2.93105 -0.97736 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00079 0.00079 0.00000 0.00079 ...
-0.97736 -0.57339 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00024 0.00000 0.00024 ...
0.00000 0.00000 -2.37092 0.00072 -0.00072 -0.53071 0.00018 -0.00018 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00072 -2.37092 0.00072 0.00018 -0.53071 0.00018 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00072 0.00072 -2.37092 -0.00018 0.00018 -0.53071 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.53071 0.00018 -0.00018 -0.32444 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00018 -0.53071 0.00018 0.00005 -0.32444 0.00005 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00018 0.00018 -0.53071 -0.00005 0.00005 -0.32444 0.00000 0.00000 0.00000 0.00000 ...
-0.00079 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.43389 0.00044 0.00049 0.00044 ...
0.00079 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 -0.43389 0.00025 -0.00044 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00049 0.00025 -0.43960 0.00025 ...
0.00079 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 -0.00044 0.00025 -0.43389 ...
... only 12 components have been written...
Atom # 4
0.65282 1.09997 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 ...
1.09997 1.85033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 ...
0.00000 0.00000 -0.32634 -0.00006 0.00006 -0.38032 -0.00009 0.00009 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00006 -0.32634 -0.00006 -0.00009 -0.38032 -0.00009 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00006 -0.00006 -0.32634 0.00009 -0.00009 -0.38032 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.38032 -0.00009 0.00009 -0.41179 -0.00013 0.00013 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00009 -0.38032 -0.00009 -0.00013 -0.41179 -0.00013 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00009 -0.00009 -0.38032 0.00013 -0.00013 -0.41179 0.00000 0.00000 0.00000 0.00000 ...
-0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01867 -0.00001 -0.00001 -0.00001 ...
0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.01867 -0.00000 0.00001 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.01879 -0.00000 ...
0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.01867 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
2.00707 -0.06779 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00061 -0.00061 0.00000 -0.00061 ...
-0.06779 0.30117 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00078 0.00078 0.00000 0.00078 ...
0.00000 0.00000 1.70657 0.00137 -0.00137 0.42748 -0.00212 0.00212 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00137 1.70657 0.00137 -0.00212 0.42748 -0.00212 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00137 0.00137 1.70657 0.00212 -0.00212 0.42748 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.42748 -0.00212 0.00212 0.27961 0.00040 -0.00040 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00212 0.42748 -0.00212 0.00040 0.27961 0.00040 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00212 -0.00212 0.42748 -0.00040 0.00040 0.27961 0.00000 0.00000 0.00000 0.00000 ...
0.00061 -0.00078 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.82431 0.00615 0.00607 0.00615 ...
-0.00061 0.00078 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00615 1.82431 0.00303 -0.00615 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00607 0.00303 1.36186 0.00303 ...
-0.00061 0.00078 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00615 -0.00615 0.00303 1.82431 ...
... only 12 components have been written...
Atom # 4
2.46108 -0.22718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01786 -0.01786 0.00000 -0.01786 ...
-0.22718 0.07711 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00438 0.00438 0.00000 0.00438 ...
0.00000 0.00000 4.19740 -0.02891 0.02891 -1.40373 0.01395 -0.01395 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02891 4.19740 -0.02891 0.01395 -1.40373 0.01395 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02891 -0.02891 4.19740 -0.01395 0.01395 -1.40373 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.40373 0.01395 -0.01395 0.48414 -0.00690 0.00690 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.01395 -1.40373 0.01395 -0.00690 0.48414 -0.00690 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01395 0.01395 -1.40373 0.00690 -0.00690 0.48414 0.00000 0.00000 0.00000 0.00000 ...
0.01786 -0.00438 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33385 0.02033 -0.00582 0.02033 ...
-0.01786 0.00438 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02033 0.33385 -0.00291 -0.02033 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00582 -0.00291 0.67470 -0.00291 ...
-0.01786 0.00438 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02033 -0.02033 -0.00291 0.33385 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.829E-09; max= 13.582E-07
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
-0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.250000000000
0.500000000000 0.500000000000 0.750000000000
rms dE/dt= 3.0363E-31; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 -0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.09554174601640 2.09554174601640 -0.00000000000000
3 2.09554174601640 2.09554174601640 2.09554174601640
4 4.19108349203280 4.19108349203280 2.09554174601640
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000000000
2 -0.00000000000000 -0.00000000000000 0.00000000000000
3 -0.00000000000000 -0.00000000000000 0.00000000000000
4 0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 2.8753097E-32 4.9801825E-32 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000000000
2 -0.00000000000000 -0.00000000000000 0.00000000000000
3 -0.00000000000000 -0.00000000000000 0.00000000000000
4 0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 1.4785436E-30 2.5609126E-30 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.920000000000 7.920000000000 7.920000000000 bohr
= 4.191083492033 4.191083492033 4.191083492033 angstroms
Fermi (or HOMO) energy (hartree) = 0.17948 Average Vxc (hartree)= -0.52303
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 28, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-3.58797 -3.58142 -2.18457 -2.18256 -2.18138 -2.17836 -2.17383 -2.16618
-0.52707 -0.49622 -0.03770 -0.01130 0.00315 0.00509 0.03640 0.04216
0.08624 0.10859 0.12406 0.13001 0.13515 0.15164 0.16364 0.17530
0.18148 0.22928 0.40217 0.59825
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.99997 1.99133 1.86459 1.30606
0.85032 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.47271041076822E+01
hartree : 5.42426739098564E+01
xc : -3.18980710692590E+01
Ewald energy : -2.38122809319194E+02
psp_core : 2.14477051759375E+01
local_psp : -1.48792735037639E+02
spherical_terms : -7.24076145530609E+01
internal : -3.70803746785677E+02
'-kT*entropy' : -1.29981869392900E-02
total_energy : -3.70816744972616E+02
total_energy_eV : -1.00904367891656E+04
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.03434079024290E+01
Ewald energy : -2.38122809319194E+02
psp_core : 2.14477051759375E+01
xc_dc : -4.42681167449389E+01
spherical_terms : -6.95171357723636E+01
internal : -3.70803764562988E+02
'-kT*entropy' : -1.29981869392900E-02
total_energy_dc : -3.70816762749927E+02
total_energy_dc_eV : -1.00904372729108E+04
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.52754257E-02 sigma(3 2)= -1.64468508E-04
sigma(2 2)= 2.52754257E-02 sigma(3 1)= -1.64468508E-04
sigma(3 3)= 2.52754257E-02 sigma(2 1)= 1.64468508E-04
-Cartesian components of stress tensor (GPa) [Pressure= -7.4363E+02 GPa]
- sigma(1 1)= 7.43628573E+02 sigma(3 2)= -4.83882976E+00
- sigma(2 2)= 7.43628573E+02 sigma(3 1)= -4.83882976E+00
- sigma(3 3)= 7.43628573E+02 sigma(2 1)= 4.83882976E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 4, nkpt: 3, mband: 28, nsppol: 1, nspinor: 1, nspden: 1, mpw: 277, }
cutoff_energies: {ecut: 8.0, pawecutdg: 10.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.50000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.9600000 3.9600000 G(1)= -0.1262626 0.1262626 0.1262626
R(2)= 3.9600000 0.0000000 3.9600000 G(2)= 0.1262626 -0.1262626 0.1262626
R(3)= 7.9200000 7.9200000 0.0000000 G(3)= 0.0631313 0.0631313 -0.0631313
Unit cell volume ucvol= 2.4839654E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
ecut(hartree)= 8.000 => boxcut(ratio)= 2.24388
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 10.069997 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00699
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 270.500 270.474
******************************************
DFT+U Method used: FLL
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 15, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -365.84981834461 -3.658E+02 8.535E+00 2.589E+01 3.818E-31 3.818E-31
ETOT 2 -370.79656958070 -4.947E+00 2.243E-02 1.403E+01 3.818E-31 0.000E+00
ETOT 3 -370.61008110344 1.865E-01 2.964E-03 4.718E+00 6.225E-32 6.225E-32
ETOT 4 -370.47284525847 1.372E-01 1.464E-02 1.202E+00 6.225E-32 0.000E+00
ETOT 5 -370.42737374873 4.547E-02 7.608E-03 4.762E-01 0.000E+00 0.000E+00
ETOT 6 -370.42030745622 7.066E-03 7.015E-04 8.345E-03 0.000E+00 0.000E+00
ETOT 7 -370.42022053730 8.692E-05 1.472E-04 3.633E-03 0.000E+00 0.000E+00
ETOT 8 -370.42030073639 -8.020E-05 5.709E-05 7.651E-03 6.225E-32 6.225E-32
ETOT 9 -370.42017507185 1.257E-04 1.418E-05 9.464E-05 6.225E-32 0.000E+00
ETOT 10 -370.42017646608 -1.394E-06 4.957E-06 4.669E-05 3.320E-32 3.320E-32
ETOT 11 -370.42017594619 5.199E-07 1.316E-06 7.014E-06 4.980E-32 4.980E-32
ETOT 12 -370.42017589958 4.662E-08 5.213E-07 1.669E-07 8.508E-32 6.848E-32
ETOT 13 -370.42017590165 -2.075E-09 1.317E-07 2.643E-07 5.188E-32 4.980E-32
ETOT 14 -370.42017589877 2.883E-09 5.411E-08 2.051E-09 5.810E-32 7.470E-32
At SCF step 14 nres2 = 2.05E-09 < tolvrs= 1.00E-07 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.58521785E-02 sigma(3 2)= -1.79887640E-04
sigma(2 2)= 2.58521785E-02 sigma(3 1)= -1.79887640E-04
sigma(3 3)= 2.58521785E-02 sigma(2 1)= 1.79887640E-04
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.9600000, 3.9600000, ]
- [ 3.9600000, 0.0000000, 3.9600000, ]
- [ 7.9200000, 7.9200000, 0.0000000, ]
lattice_lengths: [ 5.60029, 5.60029, 11.20057, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.4839654E+02
convergence: {deltae: 2.883E-09, res2: 2.051E-09, residm: 5.411E-08, diffor: 5.810E-32, }
etotal : -3.70420176E+02
entropy : 0.00000000E+00
fermie : 1.74795801E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.58521785E-02, 1.79887640E-04, -1.79887640E-04, ]
- [ 1.79887640E-04, 2.58521785E-02, -1.79887640E-04, ]
- [ -1.79887640E-04, -1.79887640E-04, 2.58521785E-02, ]
pressure_GPa: -7.6060E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
- [ -2.7711E-17, 2.7711E-17, 5.0000E-01, Ni]
- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, O]
- [ 5.0000E-01, 5.0000E-01, 7.5000E-01, O]
cartesian_forces: # hartree/bohr
- [ -2.49009124E-32, -2.49009124E-32, 2.49009124E-32, ]
- [ 7.47027372E-32, 7.47027372E-32, -7.47027372E-32, ]
- [ -2.49009124E-32, -2.49009124E-32, 2.49009124E-32, ]
- [ -2.49009124E-32, -2.49009124E-32, 2.49009124E-32, ]
force_length_stats: {min: 4.31296455E-32, max: 1.29388936E-31, mean: 6.46944682E-32, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.30000 17.23935135
2 2.30000 17.23935135
3 1.21105 3.42082726
4 1.21105 3.42082726
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 21.990068169922132
Compensation charge over fft grid = 21.991516215191361
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-2.90205 -0.96675 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00047 0.00047 0.00000 0.00047 ...
-0.96675 -0.57029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00013 0.00000 0.00013 ...
0.00000 0.00000 -2.33582 0.00043 -0.00043 -0.52165 0.00010 -0.00010 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00043 -2.33582 0.00043 0.00010 -0.52165 0.00010 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00043 0.00043 -2.33582 -0.00010 0.00010 -0.52165 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.52165 0.00010 -0.00010 -0.32230 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00010 -0.52165 0.00010 0.00003 -0.32230 0.00003 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00010 0.00010 -0.52165 -0.00003 0.00003 -0.32230 0.00000 0.00000 0.00000 0.00000 ...
-0.00047 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.50548 0.00053 -0.00034 0.00053 ...
0.00047 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00053 -0.50548 -0.00017 -0.00053 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 -0.00017 -0.44452 -0.00017 ...
0.00047 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00053 -0.00053 -0.00017 -0.50548 ...
... only 12 components have been written...
Atom # 4
0.65299 1.10025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 ...
1.10025 1.85081 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 ...
0.00000 0.00000 -0.32664 -0.00005 0.00005 -0.38075 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00005 -0.32664 -0.00005 -0.00007 -0.38075 -0.00007 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00005 -0.00005 -0.32664 0.00007 -0.00007 -0.38075 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.38075 -0.00007 0.00007 -0.41242 -0.00010 0.00010 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00007 -0.38075 -0.00007 -0.00010 -0.41242 -0.00010 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00007 -0.00007 -0.38075 0.00010 -0.00010 -0.41242 0.00000 0.00000 0.00000 0.00000 ...
-0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01869 -0.00000 -0.00000 -0.00000 ...
0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.01869 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.01881 -0.00000 ...
0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.01869 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.99949 -0.05580 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00088 -0.00088 0.00000 -0.00088 ...
-0.05580 0.28828 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00164 0.00164 0.00000 0.00164 ...
0.00000 0.00000 1.70047 0.00145 -0.00145 0.43558 -0.00229 0.00229 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00145 1.70047 0.00145 -0.00229 0.43558 -0.00229 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00145 0.00145 1.70047 0.00229 -0.00229 0.43558 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.43558 -0.00229 0.00229 0.28309 0.00075 -0.00075 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00229 0.43558 -0.00229 0.00075 0.28309 0.00075 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00229 -0.00229 0.43558 -0.00075 0.00075 0.28309 0.00000 0.00000 0.00000 0.00000 ...
0.00088 -0.00164 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.87933 -0.00083 0.00760 -0.00083 ...
-0.00088 0.00164 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00083 1.87933 0.00380 0.00083 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00760 0.00380 1.32565 0.00380 ...
-0.00088 0.00164 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00083 0.00083 0.00380 1.87933 ...
... only 12 components have been written...
Atom # 4
2.46422 -0.22819 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01865 -0.01865 0.00000 -0.01865 ...
-0.22819 0.07488 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00440 0.00440 0.00000 0.00440 ...
0.00000 0.00000 4.21829 -0.02668 0.02668 -1.41217 0.01371 -0.01371 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02668 4.21829 -0.02668 0.01371 -1.41217 0.01371 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02668 -0.02668 4.21829 -0.01371 0.01371 -1.41217 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.41217 0.01371 -0.01371 0.48674 -0.00693 0.00693 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.01371 -1.41217 0.01371 -0.00693 0.48674 -0.00693 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01371 0.01371 -1.41217 0.00693 -0.00693 0.48674 0.00000 0.00000 0.00000 0.00000 ...
0.01865 -0.00440 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33953 0.02046 -0.00796 0.02046 ...
-0.01865 0.00440 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02046 0.33953 -0.00398 -0.02046 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00796 -0.00398 0.67018 -0.00398 ...
-0.01865 0.00440 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02046 -0.02046 -0.00398 0.33953 ...
... only 12 components have been written...
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY
1.87933 -0.00083 0.00760 -0.00083 0.00000
-0.00083 1.87933 0.00380 0.00083 -0.00658
0.00760 0.00380 1.32565 0.00380 0.00000
-0.00083 0.00083 0.00380 1.87933 0.00658
0.00000 -0.00658 0.00000 0.00658 1.32565
Atom # 2 - L=2 ONLY
1.87933 -0.00083 0.00760 -0.00083 0.00000
-0.00083 1.87933 0.00380 0.00083 -0.00658
0.00760 0.00380 1.32565 0.00380 0.00000
-0.00083 0.00083 0.00380 1.87933 0.00658
0.00000 -0.00658 0.00000 0.00658 1.32565
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
== Occupation matrix for correlated orbitals:
Up component only...
0.90275 -0.00040 0.00365 -0.00040 0.00000
-0.00040 0.90275 0.00182 0.00040 -0.00316
0.00365 0.00182 0.63679 0.00182 0.00000
-0.00040 0.00040 0.00182 0.90275 0.00316
0.00000 -0.00316 0.00000 0.00316 0.63679
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
== Occupation matrix for correlated orbitals:
Up component only...
0.90275 -0.00040 0.00365 -0.00040 0.00000
-0.00040 0.90275 0.00182 0.00040 -0.00316
0.00365 0.00182 0.63679 0.00182 0.00000
-0.00040 0.00040 0.00182 0.90275 0.00316
0.00000 -0.00316 0.00000 0.00316 0.63679
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 70.610E-11; max= 54.115E-09
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
-0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.250000000000
0.500000000000 0.500000000000 0.750000000000
rms dE/dt= 4.5545E-31; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 -0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.09554174601640 2.09554174601640 -0.00000000000000
3 2.09554174601640 2.09554174601640 2.09554174601640
4 4.19108349203280 4.19108349203280 2.09554174601640
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 0.00000000000000
4 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 4.3129645E-32 7.4702737E-32 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 0.00000000000000
4 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 2.2178154E-30 3.8413689E-30 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.920000000000 7.920000000000 7.920000000000 bohr
= 4.191083492033 4.191083492033 4.191083492033 angstroms
Fermi (or HOMO) energy (hartree) = 0.17480 Average Vxc (hartree)= -0.52120
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 28, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-3.54555 -3.53915 -2.14461 -2.14323 -2.14181 -2.13918 -2.13482 -2.12653
-0.52850 -0.49793 -0.05044 -0.01765 -0.01230 0.00281 0.00460 0.01700
0.03449 0.07265 0.07370 0.08131 0.08851 0.12040 0.14593 0.17360
0.17539 0.22807 0.40342 0.59667
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99350 1.08970
0.95525 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 4.47931267978447E+01
hartree : 5.47936163357540E+01
xc : -3.19834663937608E+01
Ewald energy : -2.38122809319194E+02
psp_core : 2.14477051759375E+01
local_psp : -1.49510567715613E+02
spherical_terms : -7.18266270283191E+01
internal : -3.70409022147351E+02
'-kT*entropy' : -1.11872167458554E-02
total_energy : -3.70420209364097E+02
total_energy_eV : -1.00796465065080E+04
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.04743068594167E+01
Ewald energy : -2.38122809319194E+02
psp_core : 2.14477051759375E+01
xc_dc : -4.47915681609304E+01
spherical_terms : -6.84680095184201E+01
internal : -3.70408988682024E+02
'-kT*entropy' : -1.11872167458554E-02
total_energy_dc : -3.70420175898769E+02
total_energy_dc_eV : -1.00796455958701E+04
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.58521785E-02 sigma(3 2)= -1.79887640E-04
sigma(2 2)= 2.58521785E-02 sigma(3 1)= -1.79887640E-04
sigma(3 3)= 2.58521785E-02 sigma(2 1)= 1.79887640E-04
-Cartesian components of stress tensor (GPa) [Pressure= -7.6060E+02 GPa]
- sigma(1 1)= 7.60597222E+02 sigma(3 2)= -5.29247619E+00
- sigma(2 2)= 7.60597222E+02 sigma(3 1)= -5.29247619E+00
- sigma(3 3)= 7.60597222E+02 sigma(2 1)= 5.29247619E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 4, nkpt: 3, mband: 28, nsppol: 2, nspinor: 1, nspden: 2, mpw: 277, }
cutoff_energies: {ecut: 8.0, pawecutdg: 10.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.50000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.9600000 3.9600000 G(1)= -0.1262626 0.1262626 0.1262626
R(2)= 3.9600000 0.0000000 3.9600000 G(2)= 0.1262626 -0.1262626 0.1262626
R(3)= 7.9200000 7.9200000 0.0000000 G(3)= 0.0631313 0.0631313 -0.0631313
Unit cell volume ucvol= 2.4839654E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
ecut(hartree)= 8.000 => boxcut(ratio)= 2.24388
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 10.069997 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00699
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 270.500 270.474
******************************************
DFT+U Method used: FLL
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 17, nstep: 15, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor magn
ETOT 1 -366.21971610565 -3.66E+02 7.52E+00 1.20E+01 6.6E-32 6.64E-32 0.004
ETOT 2 -371.02400795096 -4.80E+00 7.40E-03 2.81E+01 6.6E-32 0.00E+00 0.043
ETOT 3 -370.88263601288 1.41E-01 1.86E-03 2.20E+01 0.0E+00 0.00E+00 0.040
ETOT 4 -370.91633599844 -3.37E-02 3.33E-02 2.32E+01 1.4E-28 1.38E-28 0.179
ETOT 5 -370.50707397346 4.09E-01 1.70E-02 4.53E+00 1.4E-28 0.00E+00 0.041
ETOT 6 -370.56582014075 -5.87E-02 3.25E-03 7.28E+00 0.0E+00 0.00E+00 0.055
ETOT 7 -370.53677674659 2.90E-02 7.97E-04 6.24E+00 0.0E+00 0.00E+00 0.040
ETOT 8 -370.54647074907 -9.69E-03 2.29E-04 7.25E+00 0.0E+00 0.00E+00 0.036
ETOT 9 -370.42110444404 1.25E-01 1.81E-02 3.65E-01 1.7E-29 1.71E-29 0.788
ETOT 10 -370.52031087561 -9.92E-02 1.80E-02 8.02E+00 1.7E-29 0.00E+00 0.012
ETOT 11 -370.43142838848 8.89E-02 1.37E-02 4.23E-01 3.2E-28 3.22E-28 1.699
ETOT 12 -370.43688682983 -5.46E-03 4.55E-05 4.58E-01 3.3E-28 1.78E-28 1.900
ETOT 13 -370.44596334185 -9.08E-03 1.77E-03 2.23E+00 1.8E-28 0.00E+00 0.955
ETOT 14 -370.42810834914 1.79E-02 1.04E-03 3.87E-01 1.2E-31 1.16E-31 1.282
ETOT 15 -370.44277202087 -1.47E-02 2.20E-03 2.30E+00 1.2E-31 0.00E+00 0.529
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.34306284E-02 sigma(3 2)= -4.97803267E-04
sigma(2 2)= 2.34306284E-02 sigma(3 1)= -4.97803267E-04
sigma(3 3)= 2.34306284E-02 sigma(2 1)= 4.97803267E-04
scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
density residual= 2.301E+00 exceeds tolvrs= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.9600000, 3.9600000, ]
- [ 3.9600000, 0.0000000, 3.9600000, ]
- [ 7.9200000, 7.9200000, 0.0000000, ]
lattice_lengths: [ 5.60029, 5.60029, 11.20057, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.4839654E+02
convergence: {deltae: -1.466E-02, res2: 2.301E+00, residm: 2.196E-03, diffor: 1.162E-31, }
etotal : -3.70442772E+02
entropy : 0.00000000E+00
fermie : 1.82345903E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.34306284E-02, 4.97803267E-04, -4.97803267E-04, ]
- [ 4.97803267E-04, 2.34306284E-02, -4.97803267E-04, ]
- [ -4.97803267E-04, -4.97803267E-04, 2.34306284E-02, ]
pressure_GPa: -6.8935E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
- [ -2.7711E-17, 2.7711E-17, 5.0000E-01, Ni]
- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, O]
- [ 5.0000E-01, 5.0000E-01, 7.5000E-01, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.30000 8.484738 7.905268 16.390006 0.579469
2 2.30000 8.870958 8.872434 17.743393 -0.001476
3 1.21105 1.751246 1.775694 3.526939 -0.024448
4 1.21105 1.751246 1.775694 3.526939 -0.024448
---------------------------------------------------------------------
Sum: 20.858188 20.329090 41.187278 0.529098
Total magnetization (from the atomic spheres): 0.529098
Total magnetization (exact up - dn): 0.529318
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 22.001154792775292
Compensation charge over fft grid = 21.842617325470140
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.87219 -0.95459 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00051 0.00051 0.00000 0.00051 ...
-0.95459 -0.56662 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00015 0.00000 0.00015 ...
0.00000 0.00000 -2.29780 0.00047 -0.00047 -0.51138 0.00012 -0.00012 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00047 -2.29780 0.00047 0.00012 -0.51138 0.00012 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00047 0.00047 -2.29780 -0.00012 0.00012 -0.51138 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.51138 0.00012 -0.00012 -0.31977 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00012 -0.51138 0.00012 0.00003 -0.31977 0.00003 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00012 0.00012 -0.51138 -0.00003 0.00003 -0.31977 0.00000 0.00000 0.00000 0.00000 ...
-0.00051 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.46772 0.00047 -0.00037 0.00047 ...
0.00051 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00047 -0.46772 -0.00018 -0.00047 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00037 -0.00018 -0.43664 -0.00018 ...
0.00051 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00047 -0.00047 -0.00018 -0.46772 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
-2.86687 -0.95216 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00058 0.00058 0.00000 0.00058 ...
-0.95216 -0.56638 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00020 0.00000 0.00020 ...
0.00000 0.00000 -2.29036 0.00053 -0.00053 -0.50917 0.00015 -0.00015 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00053 -2.29036 0.00053 0.00015 -0.50917 0.00015 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00053 0.00053 -2.29036 -0.00015 0.00015 -0.50917 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.50917 0.00015 -0.00015 -0.31933 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00015 -0.50917 0.00015 0.00005 -0.31933 0.00005 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00015 0.00015 -0.50917 -0.00005 0.00005 -0.31933 0.00000 0.00000 0.00000 0.00000 ...
-0.00058 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.46638 0.00056 -0.00002 0.00056 ...
0.00058 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00056 -0.46638 -0.00001 -0.00056 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.39546 -0.00001 ...
0.00058 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00056 -0.00056 -0.00001 -0.46638 ...
... only 12 components have been written...
Atom # 4 - Spin component 1
0.65323 1.10072 -0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 ...
1.10072 1.85172 -0.00002 0.00002 -0.00002 -0.00003 0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00002 ...
-0.00002 -0.00002 -0.32850 -0.00005 0.00005 -0.38340 -0.00007 0.00007 0.00001 -0.00001 -0.00001 -0.00000 ...
0.00002 0.00002 -0.00005 -0.32850 -0.00005 -0.00007 -0.38340 -0.00007 -0.00000 0.00001 -0.00002 0.00001 ...
-0.00002 -0.00002 0.00005 -0.00005 -0.32850 0.00007 -0.00007 -0.38340 0.00001 -0.00000 -0.00001 -0.00001 ...
-0.00002 -0.00003 -0.38340 -0.00007 0.00007 -0.41618 -0.00009 0.00009 0.00001 -0.00001 -0.00002 -0.00000 ...
0.00002 0.00003 -0.00007 -0.38340 -0.00007 -0.00009 -0.41618 -0.00009 -0.00000 0.00001 -0.00003 0.00001 ...
-0.00002 -0.00003 0.00007 -0.00007 -0.38340 0.00009 -0.00009 -0.41618 0.00001 -0.00000 -0.00002 -0.00001 ...
-0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.01882 -0.00001 -0.00001 -0.00001 ...
0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.01882 -0.00000 0.00001 ...
0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00000 -0.01894 -0.00000 ...
0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.01882 ...
... only 12 components have been written...
Atom # 4 - Spin component 2
0.65438 1.10268 -0.00017 0.00017 -0.00017 -0.00027 0.00027 -0.00027 -0.00002 0.00002 0.00000 0.00002 ...
1.10268 1.85506 -0.00027 0.00027 -0.00027 -0.00042 0.00042 -0.00042 -0.00003 0.00003 0.00000 0.00003 ...
-0.00017 -0.00027 -0.33003 -0.00012 0.00012 -0.38560 -0.00016 0.00016 0.00008 -0.00008 -0.00004 0.00000 ...
0.00017 0.00027 -0.00012 -0.33003 -0.00012 -0.00016 -0.38560 -0.00016 0.00000 0.00008 -0.00009 0.00008 ...
-0.00017 -0.00027 0.00012 -0.00012 -0.33003 0.00016 -0.00016 -0.38560 0.00008 0.00000 -0.00004 -0.00008 ...
-0.00027 -0.00042 -0.38560 -0.00016 0.00016 -0.41934 -0.00023 0.00023 0.00012 -0.00012 -0.00006 0.00000 ...
0.00027 0.00042 -0.00016 -0.38560 -0.00016 -0.00023 -0.41934 -0.00023 0.00000 0.00012 -0.00013 0.00012 ...
-0.00027 -0.00042 0.00016 -0.00016 -0.38560 0.00023 -0.00023 -0.41934 0.00012 0.00000 -0.00006 -0.00012 ...
-0.00002 -0.00003 0.00008 0.00000 0.00008 0.00012 0.00000 0.00012 -0.01890 -0.00001 -0.00001 -0.00001 ...
0.00002 0.00003 -0.00008 0.00008 0.00000 -0.00012 0.00012 0.00000 -0.00001 -0.01890 -0.00000 0.00001 ...
0.00000 0.00000 -0.00004 -0.00009 -0.00004 -0.00006 -0.00013 -0.00006 -0.00001 -0.00000 -0.01902 -0.00000 ...
0.00002 0.00003 0.00000 0.00008 -0.00008 0.00000 0.00012 -0.00012 -0.00001 0.00001 -0.00000 -0.01890 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.99803 -0.02595 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00048 -0.00048 0.00000 -0.00048 ...
-0.02595 0.14495 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00088 0.00088 0.00000 0.00088 ...
0.00000 0.00000 0.84836 0.00037 -0.00037 0.21987 -0.00043 0.00043 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00037 0.84836 0.00037 -0.00043 0.21987 -0.00043 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00037 0.00037 0.84836 0.00043 -0.00043 0.21987 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.21987 -0.00043 0.00043 0.14472 -0.00093 0.00093 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00043 0.21987 -0.00043 -0.00093 0.14472 -0.00093 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00043 -0.00043 0.21987 0.00093 -0.00093 0.14472 0.00000 0.00000 0.00000 0.00000 ...
0.00048 -0.00088 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93093 -0.00042 0.00679 -0.00042 ...
-0.00048 0.00088 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00042 0.93093 0.00339 0.00042 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00679 0.00339 0.59940 0.00339 ...
-0.00048 0.00088 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00042 0.00042 0.00339 0.93093 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.99666 -0.02291 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00005 ...
-0.02291 0.13823 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00011 0.00000 -0.00011 ...
0.00000 0.00000 0.84793 0.00041 -0.00041 0.22085 -0.00043 0.00043 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00041 0.84793 0.00041 -0.00043 0.22085 -0.00043 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00041 0.00041 0.84793 0.00043 -0.00043 0.22085 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.22085 -0.00043 0.00043 0.14257 -0.00120 0.00120 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00043 0.22085 -0.00043 -0.00120 0.14257 -0.00120 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00043 -0.00043 0.22085 0.00120 -0.00120 0.14257 0.00000 0.00000 0.00000 0.00000 ...
0.00005 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93168 0.00052 0.00511 0.00052 ...
-0.00005 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00052 0.93168 0.00255 -0.00052 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00511 0.00255 0.31208 0.00255 ...
-0.00005 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00052 -0.00052 0.00255 0.93168 ...
... only 12 components have been written...
Atom # 4 - Spin component 1
1.23305 -0.11460 -0.00030 0.00030 -0.00030 -0.00062 0.00062 -0.00062 0.00952 -0.00952 0.00000 -0.00952 ...
-0.11460 0.03995 0.00588 -0.00588 0.00588 -0.00082 0.00082 -0.00082 -0.00296 0.00296 0.00000 0.00296 ...
-0.00030 0.00588 2.16262 -0.01594 0.01594 -0.72057 0.00692 -0.00692 0.00120 -0.00120 0.01248 0.00281 ...
0.00030 -0.00588 -0.01594 2.16262 -0.01594 0.00692 -0.72057 0.00692 0.00281 0.00120 0.02497 0.00120 ...
-0.00030 0.00588 0.01594 -0.01594 2.16262 -0.00692 0.00692 -0.72057 0.00120 0.00281 0.01248 -0.00120 ...
-0.00062 -0.00082 -0.72057 0.00692 -0.00692 0.24762 -0.00337 0.00337 -0.00051 0.00051 -0.00232 -0.00059 ...
0.00062 0.00082 0.00692 -0.72057 0.00692 -0.00337 0.24762 -0.00337 -0.00059 -0.00051 -0.00465 -0.00051 ...
-0.00062 -0.00082 -0.00692 0.00692 -0.72057 0.00337 -0.00337 0.24762 -0.00051 -0.00059 -0.00232 0.00051 ...
0.00952 -0.00296 0.00120 0.00281 0.00120 -0.00051 -0.00059 -0.00051 0.17086 0.01026 -0.00367 0.01026 ...
-0.00952 0.00296 -0.00120 0.00120 0.00281 0.00051 -0.00051 -0.00059 0.01026 0.17086 -0.00184 -0.01026 ...
0.00000 0.00000 0.01248 0.02497 0.01248 -0.00232 -0.00465 -0.00232 -0.00367 -0.00184 0.35159 -0.00184 ...
-0.00952 0.00296 0.00281 0.00120 -0.00120 -0.00059 -0.00051 0.00051 0.01026 -0.01026 -0.00184 0.17086 ...
... only 12 components have been written...
Atom # 4 - Spin component 2
1.22576 -0.10842 -0.00274 0.00274 -0.00274 -0.00049 0.00049 -0.00049 0.00851 -0.00851 0.00000 -0.00851 ...
-0.10842 0.03097 0.01139 -0.01139 0.01139 -0.00110 0.00110 -0.00110 -0.00212 0.00212 0.00000 0.00212 ...
-0.00274 0.01139 2.19075 -0.01149 0.01149 -0.72306 0.00591 -0.00591 0.00307 -0.00307 0.02266 0.00266 ...
0.00274 -0.01139 -0.01149 2.19075 -0.01149 0.00591 -0.72306 0.00591 0.00266 0.00307 0.04532 0.00307 ...
-0.00274 0.01139 0.01149 -0.01149 2.19075 -0.00591 0.00591 -0.72306 0.00307 0.00266 0.02266 -0.00307 ...
-0.00049 -0.00110 -0.72306 0.00591 -0.00591 0.24584 -0.00300 0.00300 -0.00112 0.00112 -0.00313 -0.00040 ...
0.00049 0.00110 0.00591 -0.72306 0.00591 -0.00300 0.24584 -0.00300 -0.00040 -0.00112 -0.00627 -0.00112 ...
-0.00049 -0.00110 -0.00591 0.00591 -0.72306 0.00300 -0.00300 0.24584 -0.00112 -0.00040 -0.00313 0.00112 ...
0.00851 -0.00212 0.00307 0.00266 0.00307 -0.00112 -0.00040 -0.00112 0.16823 0.00989 -0.00450 0.00989 ...
-0.00851 0.00212 -0.00307 0.00307 0.00266 0.00112 -0.00112 -0.00040 0.00989 0.16823 -0.00225 -0.00989 ...
0.00000 0.00000 0.02266 0.04532 0.02266 -0.00313 -0.00627 -0.00313 -0.00450 -0.00225 0.29325 -0.00225 ...
-0.00851 0.00212 0.00266 0.00307 -0.00307 -0.00040 -0.00112 0.00112 0.00989 -0.00989 -0.00225 0.16823 ...
... only 12 components have been written...
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Spin component 1
0.93093 -0.00042 0.00679 -0.00042 0.00000
-0.00042 0.93093 0.00339 0.00042 -0.00588
0.00679 0.00339 0.59940 0.00339 0.00000
-0.00042 0.00042 0.00339 0.93093 0.00588
0.00000 -0.00588 0.00000 0.00588 0.59940
Atom # 1 - L=2 ONLY - Spin component 2
0.93168 0.00052 0.00511 0.00052 0.00000
0.00052 0.93168 0.00255 -0.00052 -0.00442
0.00511 0.00255 0.31208 0.00255 0.00000
0.00052 -0.00052 0.00255 0.93168 0.00442
0.00000 -0.00442 0.00000 0.00442 0.31208
Atom # 2 - L=2 ONLY - Spin component 1
0.94326 -0.00023 0.00472 -0.00023 0.00000
-0.00023 0.94326 0.00236 0.00023 -0.00408
0.00472 0.00236 0.78676 0.00236 0.00000
-0.00023 0.00023 0.00236 0.94326 0.00408
0.00000 -0.00408 0.00000 0.00408 0.78676
Atom # 2 - L=2 ONLY - Spin component 2
0.94211 -0.00048 0.00244 -0.00048 0.00000
-0.00048 0.94211 0.00122 0.00048 -0.00211
0.00244 0.00122 0.79262 0.00122 0.00000
-0.00048 0.00048 0.00122 0.94211 0.00211
0.00000 -0.00211 0.00000 0.00211 0.79262
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
Atom 1. Occ. for lpawu and for spin 1 = 3.83479
Atom 1. Occ. for lpawu and for spin 2 = 3.28488
=> On atom 1, local Mag. for lpawu is -0.549913
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.89436 -0.00041 0.00652 -0.00041 0.00000
-0.00041 0.89436 0.00326 0.00041 -0.00565
0.00652 0.00326 0.57585 0.00326 0.00000
-0.00041 0.00041 0.00326 0.89436 0.00565
0.00000 -0.00565 0.00000 0.00565 0.57585
Occupation matrix for spin 2
0.89508 0.00050 0.00491 0.00050 0.00000
0.00050 0.89508 0.00245 -0.00050 -0.00425
0.00491 0.00245 0.29982 0.00245 0.00000
0.00050 -0.00050 0.00245 0.89508 0.00425
0.00000 -0.00425 0.00000 0.00425 0.29982
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
Atom 2. Occ. for lpawu and for spin 1 = 4.23030
Atom 2. Occ. for lpawu and for spin 2 = 4.23825
=> On atom 2, local Mag. for lpawu is 0.007954
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.90620 -0.00022 0.00453 -0.00022 0.00000
-0.00022 0.90620 0.00227 0.00022 -0.00392
0.00453 0.00227 0.75585 0.00227 0.00000
-0.00022 0.00022 0.00227 0.90620 0.00392
0.00000 -0.00392 0.00000 0.00392 0.75585
Occupation matrix for spin 2
0.90510 -0.00047 0.00234 -0.00047 0.00000
-0.00047 0.90510 0.00117 0.00047 -0.00203
0.00234 0.00117 0.76148 0.00117 0.00000
-0.00047 0.00047 0.00117 0.90510 0.00203
0.00000 -0.00203 0.00000 0.00203 0.76148
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 47.951E-05; max= 21.964E-04
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
-0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.250000000000
0.500000000000 0.500000000000 0.750000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.09554174601640 2.09554174601640 -0.00000000000000
3 2.09554174601640 2.09554174601640 2.09554174601640
4 4.19108349203280 4.19108349203280 2.09554174601640
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.920000000000 7.920000000000 7.920000000000 bohr
= 4.191083492033 4.191083492033 4.191083492033 angstroms
Fermi (or HOMO) energy (hartree) = 0.18235 Average Vxc (hartree)= -0.52072
Magnetization (Bohr magneton)= 5.29330559E-01
Total spin up = 2.42646653E+01 Total spin down = 2.37353347E+01
Eigenvalues (hartree) for nkpt= 3 k points, SPIN UP:
kpt# 1, nband= 28, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-3.55590 -3.49596 -2.15582 -2.15388 -2.14957 -2.09691 -2.09456 -2.08995
-0.53285 -0.50254 -0.05214 -0.02215 -0.01327 0.00065 0.01127 0.01546
0.03936 0.06554 0.07977 0.10351 0.10496 0.13532 0.14616 0.16806
0.18178 0.22818 0.40103 0.59458
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99968 0.91103
0.52115 0.00001 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 3 k points, SPIN DOWN:
kpt# 1, nband= 28, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-3.55380 -3.48630 -2.15390 -2.15195 -2.14771 -2.08702 -2.08471 -2.08053
-0.53619 -0.50630 -0.05113 -0.01975 -0.01237 0.00674 0.01711 0.01744
0.04287 0.07216 0.08026 0.10862 0.10991 0.13755 0.15782 0.17263
0.21161 0.24684 0.40198 0.59693
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.98962 0.82013
0.00290 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 4.49346579035968E+01
hartree : 5.50326561590019E+01
xc : -3.20081191549368E+01
Ewald energy : -2.38122809319194E+02
psp_core : 2.14477051759375E+01
local_psp : -1.49777726298327E+02
spherical_terms : -7.18309612206652E+01
internal : -3.70324596754586E+02
'-kT*entropy' : -8.02842320583872E-03
total_energy : -3.70332625177792E+02
total_energy_eV : -1.00772632195944E+04
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.00457952034572E+01
Ewald energy : -2.38122809319194E+02
psp_core : 2.14477051759375E+01
xc_dc : -4.50224996350586E+01
spherical_terms : -6.86913446158883E+01
internal : -3.70434743597660E+02
'-kT*entropy' : -8.02842320583872E-03
total_energy_dc : -3.70442772020866E+02
total_energy_dc_eV : -1.00802604676223E+04
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.34306284E-02 sigma(3 2)= -4.97803267E-04
sigma(2 2)= 2.34306284E-02 sigma(3 1)= -4.97803267E-04
sigma(3 3)= 2.34306284E-02 sigma(2 1)= 4.97803267E-04
-Cartesian components of stress tensor (GPa) [Pressure= -6.8935E+02 GPa]
- sigma(1 1)= 6.89352773E+02 sigma(3 2)= -1.46458753E+01
- sigma(2 2)= 6.89352773E+02 sigma(3 1)= -1.46458753E+01
- sigma(3 3)= 6.89352773E+02 sigma(2 1)= 1.46458753E+01
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 4, nkpt: 3, mband: 28, nsppol: 1, nspinor: 1, nspden: 2, mpw: 277, }
cutoff_energies: {ecut: 8.0, pawecutdg: 10.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.50000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.9600000 3.9600000 G(1)= -0.1262626 0.1262626 0.1262626
R(2)= 3.9600000 0.0000000 3.9600000 G(2)= 0.1262626 -0.1262626 0.1262626
R(3)= 7.9200000 7.9200000 0.0000000 G(3)= 0.0631313 0.0631313 -0.0631313
Unit cell volume ucvol= 2.4839654E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
ecut(hartree)= 8.000 => boxcut(ratio)= 2.24388
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 10.069997 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00699
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 270.500 270.474
******************************************
DFT+U Method used: FLL
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 17, nstep: 15, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -367.99534926571 -3.680E+02 7.548E+00 9.623E+00 0.000E+00 0.000E+00
ETOT 2 -371.64907812708 -3.654E+00 1.790E-02 1.720E+01 0.000E+00 0.000E+00
ETOT 3 -371.51036654198 1.387E-01 8.681E-04 1.103E+01 0.000E+00 0.000E+00
ETOT 4 -370.69366478966 8.167E-01 1.584E-02 1.382E+01 0.000E+00 0.000E+00
ETOT 5 -370.51531127696 1.784E-01 1.282E-02 3.823E-01 4.980E-32 4.980E-32
ETOT 6 -370.51790258627 -2.591E-03 1.388E-03 1.822E-01 8.300E-32 3.320E-32
ETOT 7 -370.51742439877 4.782E-04 5.266E-04 1.085E-01 1.162E-31 1.494E-31
ETOT 8 -370.51720777717 2.166E-04 2.511E-04 8.740E-03 1.494E-31 0.000E+00
ETOT 9 -370.51731402117 -1.062E-04 6.565E-05 5.712E-03 0.000E+00 0.000E+00
ETOT 10 -370.51722035336 9.367E-05 4.223E-05 1.771E-05 0.000E+00 0.000E+00
ETOT 11 -370.51722495415 -4.601E-06 8.320E-06 2.795E-05 0.000E+00 0.000E+00
ETOT 12 -370.51722493404 2.011E-08 5.396E-06 4.046E-06 4.980E-32 4.980E-32
ETOT 13 -370.51722497999 -4.595E-08 1.024E-06 1.044E-06 4.980E-32 0.000E+00
ETOT 14 -370.51722499123 -1.124E-08 6.586E-07 1.057E-07 4.980E-32 4.980E-32
ETOT 15 -370.51722499404 -2.813E-09 1.251E-07 1.052E-08 9.960E-32 4.980E-32
At SCF step 15 nres2 = 1.05E-08 < tolvrs= 1.00E-07 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.66290642E-02 sigma(3 2)= -1.16400475E-04
sigma(2 2)= 2.66290642E-02 sigma(3 1)= -1.16400475E-04
sigma(3 3)= 2.66290642E-02 sigma(2 1)= 1.16400475E-04
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.9600000, 3.9600000, ]
- [ 3.9600000, 0.0000000, 3.9600000, ]
- [ 7.9200000, 7.9200000, 0.0000000, ]
lattice_lengths: [ 5.60029, 5.60029, 11.20057, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.4839654E+02
convergence: {deltae: -2.813E-09, res2: 1.052E-08, residm: 1.251E-07, diffor: 9.960E-32, }
etotal : -3.70517225E+02
entropy : 0.00000000E+00
fermie : 1.90047692E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.66290642E-02, 1.16400475E-04, -1.16400475E-04, ]
- [ 1.16400475E-04, 2.66290642E-02, -1.16400475E-04, ]
- [ -1.16400475E-04, -1.16400475E-04, 2.66290642E-02, ]
pressure_GPa: -7.8345E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
- [ -2.7711E-17, 2.7711E-17, 5.0000E-01, Ni]
- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, O]
- [ 5.0000E-01, 5.0000E-01, 7.5000E-01, O]
cartesian_forces: # hartree/bohr
- [ -4.98018248E-32, -4.98018248E-32, 4.98018248E-32, ]
- [ 1.66006083E-32, 1.66006083E-32, -1.66006083E-32, ]
- [ 1.66006083E-32, 1.66006083E-32, -1.66006083E-32, ]
- [ 1.66006083E-32, 1.66006083E-32, -1.66006083E-32, ]
force_length_stats: {min: 2.87530970E-32, max: 8.62592909E-32, mean: 4.31296455E-32, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.30000 9.229723 7.862535 17.092258 1.367188
2 2.30000 7.862535 9.229723 17.092258 -1.367188
3 1.21105 1.731917 1.731917 3.463835 -0.000000
4 1.21105 1.731917 1.731917 3.463835 -0.000000
---------------------------------------------------------------------
Sum: 20.556093 20.556093 41.112186 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 = 21.852134191552583
Compensation charge over fft grid = 21.853627011067537
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.96464 -0.99108 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00060 0.00060 0.00000 0.00060 ...
-0.99108 -0.57599 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00017 0.00000 0.00017 ...
0.00000 0.00000 -2.41451 0.00054 -0.00054 -0.54296 0.00013 -0.00013 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00054 -2.41451 0.00054 0.00013 -0.54296 0.00013 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00054 0.00054 -2.41451 -0.00013 0.00013 -0.54296 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.54296 0.00013 -0.00013 -0.32714 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00013 -0.54296 0.00013 0.00003 -0.32714 0.00003 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00013 0.00013 -0.54296 -0.00003 0.00003 -0.32714 0.00000 0.00000 0.00000 0.00000 ...
-0.00060 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.56367 0.00045 0.00075 0.00045 ...
0.00060 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00045 -0.56367 0.00037 -0.00045 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00075 0.00037 -0.61161 0.00037 ...
0.00060 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00045 -0.00045 0.00037 -0.56367 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
-2.93355 -0.97815 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032 0.00032 0.00000 0.00032 ...
-0.97815 -0.57577 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00009 0.00000 0.00009 ...
0.00000 0.00000 -2.37260 0.00030 -0.00030 -0.53109 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00030 -2.37260 0.00030 0.00007 -0.53109 0.00007 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00030 0.00030 -2.37260 -0.00007 0.00007 -0.53109 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.53109 0.00007 -0.00007 -0.32519 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00007 -0.53109 0.00007 0.00002 -0.32519 0.00002 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00007 0.00007 -0.53109 -0.00002 0.00002 -0.32519 0.00000 0.00000 0.00000 0.00000 ...
-0.00032 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.55438 0.00054 -0.00145 0.00054 ...
0.00032 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00054 -0.55438 -0.00073 -0.00054 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00145 -0.00073 -0.35235 -0.00073 ...
0.00032 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00054 -0.00054 -0.00073 -0.55438 ...
... only 12 components have been written...
Atom # 4 - Spin component 1
0.64914 1.09349 0.00027 -0.00027 0.00027 0.00043 -0.00043 0.00043 -0.00000 0.00000 0.00000 0.00000 ...
1.09349 1.83896 0.00044 -0.00044 0.00044 0.00069 -0.00069 0.00069 -0.00001 0.00001 0.00000 0.00001 ...
0.00027 0.00044 -0.31608 -0.00003 0.00003 -0.36565 -0.00004 0.00004 -0.00013 0.00013 0.00005 -0.00000 ...
-0.00027 -0.00044 -0.00003 -0.31608 -0.00003 -0.00004 -0.36565 -0.00004 -0.00000 -0.00013 0.00010 -0.00013 ...
0.00027 0.00044 0.00003 -0.00003 -0.31608 0.00004 -0.00004 -0.36565 -0.00013 -0.00000 0.00005 0.00013 ...
0.00043 0.00069 -0.36565 -0.00004 0.00004 -0.39088 -0.00006 0.00006 -0.00020 0.00020 0.00007 -0.00000 ...
-0.00043 -0.00069 -0.00004 -0.36565 -0.00004 -0.00006 -0.39088 -0.00006 -0.00000 -0.00020 0.00015 -0.00020 ...
0.00043 0.00069 0.00004 -0.00004 -0.36565 0.00006 -0.00006 -0.39088 -0.00020 -0.00000 0.00007 0.00020 ...
-0.00000 -0.00001 -0.00013 -0.00000 -0.00013 -0.00020 -0.00000 -0.00020 -0.01799 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00001 0.00013 -0.00013 -0.00000 0.00020 -0.00020 -0.00000 -0.00000 -0.01799 -0.00000 0.00000 ...
0.00000 0.00000 0.00005 0.00010 0.00005 0.00007 0.00015 0.00007 -0.00000 -0.00000 -0.01811 -0.00000 ...
0.00000 0.00001 -0.00000 -0.00013 0.00013 -0.00000 -0.00020 0.00020 -0.00000 0.00000 -0.00000 -0.01799 ...
... only 12 components have been written...
Atom # 4 - Spin component 2
0.64914 1.09349 -0.00027 0.00027 -0.00027 -0.00043 0.00043 -0.00043 -0.00000 0.00000 0.00000 0.00000 ...
1.09349 1.83896 -0.00044 0.00044 -0.00044 -0.00069 0.00069 -0.00069 -0.00001 0.00001 0.00000 0.00001 ...
-0.00027 -0.00044 -0.31608 -0.00003 0.00003 -0.36565 -0.00004 0.00004 0.00013 -0.00013 -0.00005 0.00000 ...
0.00027 0.00044 -0.00003 -0.31608 -0.00003 -0.00004 -0.36565 -0.00004 0.00000 0.00013 -0.00010 0.00013 ...
-0.00027 -0.00044 0.00003 -0.00003 -0.31608 0.00004 -0.00004 -0.36565 0.00013 0.00000 -0.00005 -0.00013 ...
-0.00043 -0.00069 -0.36565 -0.00004 0.00004 -0.39088 -0.00006 0.00006 0.00020 -0.00020 -0.00007 0.00000 ...
0.00043 0.00069 -0.00004 -0.36565 -0.00004 -0.00006 -0.39088 -0.00006 0.00000 0.00020 -0.00015 0.00020 ...
-0.00043 -0.00069 0.00004 -0.00004 -0.36565 0.00006 -0.00006 -0.39088 0.00020 0.00000 -0.00007 -0.00020 ...
-0.00000 -0.00001 0.00013 0.00000 0.00013 0.00020 0.00000 0.00020 -0.01799 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00001 -0.00013 0.00013 0.00000 -0.00020 0.00020 0.00000 -0.00000 -0.01799 -0.00000 0.00000 ...
0.00000 0.00000 -0.00005 -0.00010 -0.00005 -0.00007 -0.00015 -0.00007 -0.00000 -0.00000 -0.01811 -0.00000 ...
0.00000 0.00001 0.00000 0.00013 -0.00013 0.00000 0.00020 -0.00020 -0.00000 0.00000 -0.00000 -0.01799 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00689 -0.03964 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00090 -0.00090 0.00000 -0.00090 ...
-0.03964 0.15855 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00189 0.00189 0.00000 0.00189 ...
0.00000 0.00000 0.85647 0.00073 -0.00073 0.20909 -0.00117 0.00117 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00073 0.85647 0.00073 -0.00117 0.20909 -0.00117 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00073 0.00073 0.85647 0.00117 -0.00117 0.20909 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.20909 -0.00117 0.00117 0.14084 0.00042 -0.00042 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00117 0.20909 -0.00117 0.00042 0.14084 0.00042 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00117 -0.00117 0.20909 -0.00042 0.00042 0.14084 0.00000 0.00000 0.00000 0.00000 ...
0.00090 -0.00189 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.95481 -0.00021 0.00058 -0.00021 ...
-0.00090 0.00189 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.95481 0.00029 0.00021 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00058 0.00029 0.97172 0.00029 ...
-0.00090 0.00189 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00021 0.00029 0.95481 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
1.00722 -0.04230 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00074 -0.00074 0.00000 -0.00074 ...
-0.04230 0.16978 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00150 0.00150 0.00000 0.00150 ...
0.00000 0.00000 0.85493 0.00034 -0.00034 0.20973 -0.00020 0.00020 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00034 0.85493 0.00034 -0.00020 0.20973 -0.00020 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00034 0.00034 0.85493 0.00020 -0.00020 0.20973 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.20973 -0.00020 0.00020 0.14966 -0.00190 0.00190 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00020 0.20973 -0.00020 -0.00190 0.14966 -0.00190 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00020 -0.00020 0.20973 0.00190 -0.00190 0.14966 0.00000 0.00000 0.00000 0.00000 ...
0.00074 -0.00150 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.95137 -0.00018 0.00729 -0.00018 ...
-0.00074 0.00150 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.95137 0.00364 0.00018 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00729 0.00364 0.24353 0.00364 ...
-0.00074 0.00150 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00018 0.00364 0.95137 ...
... only 12 components have been written...
Atom # 4 - Spin component 1
1.25211 -0.12291 0.01105 -0.01105 0.01105 -0.00424 0.00424 -0.00424 0.01009 -0.01009 0.00000 -0.01009 ...
-0.12291 0.03117 -0.02663 0.02663 -0.02663 0.00615 -0.00615 0.00615 -0.00288 0.00288 0.00000 0.00288 ...
0.01105 -0.02663 2.21362 -0.00925 0.00925 -0.74967 0.00502 -0.00502 -0.00471 0.00471 -0.04123 -0.00479 ...
-0.01105 0.02663 -0.00925 2.21362 -0.00925 0.00502 -0.74967 0.00502 -0.00479 -0.00471 -0.08247 -0.00471 ...
0.01105 -0.02663 0.00925 -0.00925 2.21362 -0.00502 0.00502 -0.74967 -0.00471 -0.00479 -0.04123 0.00471 ...
-0.00424 0.00615 -0.74967 0.00502 -0.00502 0.26094 -0.00268 0.00268 0.00186 -0.00186 0.00783 0.00123 ...
0.00424 -0.00615 0.00502 -0.74967 0.00502 -0.00268 0.26094 -0.00268 0.00123 0.00186 0.01566 0.00186 ...
-0.00424 0.00615 -0.00502 0.00502 -0.74967 0.00268 -0.00268 0.26094 0.00186 0.00123 0.00783 -0.00186 ...
0.01009 -0.00288 -0.00471 -0.00479 -0.00471 0.00186 0.00123 0.00186 0.17340 0.01042 -0.00029 0.01042 ...
-0.01009 0.00288 0.00471 -0.00471 -0.00479 -0.00186 0.00186 0.00123 0.01042 0.17340 -0.00014 -0.01042 ...
0.00000 0.00000 -0.04123 -0.08247 -0.04123 0.00783 0.01566 0.00783 -0.00029 -0.00014 0.32657 -0.00014 ...
-0.01009 0.00288 -0.00479 -0.00471 0.00471 0.00123 0.00186 -0.00186 0.01042 -0.01042 -0.00014 0.17340 ...
... only 12 components have been written...
Atom # 4 - Spin component 2
1.25211 -0.12291 -0.01105 0.01105 -0.01105 0.00424 -0.00424 0.00424 0.01009 -0.01009 0.00000 -0.01009 ...
-0.12291 0.03117 0.02663 -0.02663 0.02663 -0.00615 0.00615 -0.00615 -0.00288 0.00288 0.00000 0.00288 ...
-0.01105 0.02663 2.21362 -0.00925 0.00925 -0.74967 0.00502 -0.00502 0.00471 -0.00471 0.04123 0.00479 ...
0.01105 -0.02663 -0.00925 2.21362 -0.00925 0.00502 -0.74967 0.00502 0.00479 0.00471 0.08247 0.00471 ...
-0.01105 0.02663 0.00925 -0.00925 2.21362 -0.00502 0.00502 -0.74967 0.00471 0.00479 0.04123 -0.00471 ...
0.00424 -0.00615 -0.74967 0.00502 -0.00502 0.26094 -0.00268 0.00268 -0.00186 0.00186 -0.00783 -0.00123 ...
-0.00424 0.00615 0.00502 -0.74967 0.00502 -0.00268 0.26094 -0.00268 -0.00123 -0.00186 -0.01566 -0.00186 ...
0.00424 -0.00615 -0.00502 0.00502 -0.74967 0.00268 -0.00268 0.26094 -0.00186 -0.00123 -0.00783 0.00186 ...
0.01009 -0.00288 0.00471 0.00479 0.00471 -0.00186 -0.00123 -0.00186 0.17340 0.01042 -0.00029 0.01042 ...
-0.01009 0.00288 -0.00471 0.00471 0.00479 0.00186 -0.00186 -0.00123 0.01042 0.17340 -0.00014 -0.01042 ...
0.00000 0.00000 0.04123 0.08247 0.04123 -0.00783 -0.01566 -0.00783 -0.00029 -0.00014 0.32657 -0.00014 ...
-0.01009 0.00288 0.00479 0.00471 -0.00471 -0.00123 -0.00186 0.00186 0.01042 -0.01042 -0.00014 0.17340 ...
... only 12 components have been written...
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Spin component 1
0.95481 -0.00021 0.00058 -0.00021 0.00000
-0.00021 0.95481 0.00029 0.00021 -0.00050
0.00058 0.00029 0.97172 0.00029 0.00000
-0.00021 0.00021 0.00029 0.95481 0.00050
0.00000 -0.00050 0.00000 0.00050 0.97172
Atom # 1 - L=2 ONLY - Spin component 2
0.95137 -0.00018 0.00729 -0.00018 0.00000
-0.00018 0.95137 0.00364 0.00018 -0.00631
0.00729 0.00364 0.24353 0.00364 0.00000
-0.00018 0.00018 0.00364 0.95137 0.00631
0.00000 -0.00631 0.00000 0.00631 0.24353
Atom # 2 - L=2 ONLY - Spin component 1
0.95137 -0.00018 0.00729 -0.00018 0.00000
-0.00018 0.95137 0.00364 0.00018 -0.00631
0.00729 0.00364 0.24353 0.00364 0.00000
-0.00018 0.00018 0.00364 0.95137 0.00631
0.00000 -0.00631 0.00000 0.00631 0.24353
Atom # 2 - L=2 ONLY - Spin component 2
0.95481 -0.00021 0.00058 -0.00021 0.00000
-0.00021 0.95481 0.00029 0.00021 -0.00050
0.00058 0.00029 0.97172 0.00029 0.00000
-0.00021 0.00021 0.00029 0.95481 0.00050
0.00000 -0.00050 0.00000 0.00050 0.97172
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
Atom 1. Occ. for lpawu and for spin 1 = 4.61897
Atom 1. Occ. for lpawu and for spin 2 = 3.20992
=> On atom 1, local Mag. for lpawu is -1.409057
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.91730 -0.00020 0.00055 -0.00020 0.00000
-0.00020 0.91730 0.00028 0.00020 -0.00048
0.00055 0.00028 0.93354 0.00028 0.00000
-0.00020 0.00020 0.00028 0.91730 0.00048
0.00000 -0.00048 0.00000 0.00048 0.93354
Occupation matrix for spin 2
0.91399 -0.00017 0.00700 -0.00017 0.00000
-0.00017 0.91399 0.00350 0.00017 -0.00606
0.00700 0.00350 0.23397 0.00350 0.00000
-0.00017 0.00017 0.00350 0.91399 0.00606
0.00000 -0.00606 0.00000 0.00606 0.23397
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
Atom 2. Occ. for lpawu and for spin 1 = 3.20992
Atom 2. Occ. for lpawu and for spin 2 = 4.61897
=> On atom 2, local Mag. for lpawu is 1.409057
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.91399 -0.00017 0.00700 -0.00017 0.00000
-0.00017 0.91399 0.00350 0.00017 -0.00606
0.00700 0.00350 0.23397 0.00350 0.00000
-0.00017 0.00017 0.00350 0.91399 0.00606
0.00000 -0.00606 0.00000 0.00606 0.23397
Occupation matrix for spin 2
0.91730 -0.00020 0.00055 -0.00020 0.00000
-0.00020 0.91730 0.00028 0.00020 -0.00048
0.00055 0.00028 0.93354 0.00028 0.00000
-0.00020 0.00020 0.00028 0.91730 0.00048
0.00000 -0.00048 0.00000 0.00048 0.93354
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.409E-10; max= 12.511E-08
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
-0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.250000000000
0.500000000000 0.500000000000 0.750000000000
rms dE/dt= 3.0363E-31; max dE/dt= 1.0518E-30; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.09554174601640 2.09554174601640 -0.00000000000000
3 2.09554174601640 2.09554174601640 2.09554174601640
4 4.19108349203280 4.19108349203280 2.09554174601640
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 -0.00000000000000
3 0.00000000000000 0.00000000000000 -0.00000000000000
4 0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 2.8753097E-32 4.9801825E-32 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 -0.00000000000000
3 0.00000000000000 0.00000000000000 -0.00000000000000
4 0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 1.4785436E-30 2.5609126E-30 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.920000000000 7.920000000000 7.920000000000 bohr
= 4.191083492033 4.191083492033 4.191083492033 angstroms
Fermi (or HOMO) energy (hartree) = 0.19005 Average Vxc (hartree)= -0.52234
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 28, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-3.64150 -3.58452 -2.23538 -2.23338 -2.23007 -2.18106 -2.17843 -2.17278
-0.50121 -0.46859 -0.10225 -0.09330 -0.05733 -0.05199 -0.03128 -0.03112
-0.01816 0.01328 0.05494 0.08379 0.08461 0.10437 0.13696 0.14473
0.24256 0.26855 0.41473 0.60226
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99998
0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 4.50738487288857E+01
hartree : 5.40456089311839E+01
xc : -3.19419868641233E+01
Ewald energy : -2.38122809319194E+02
psp_core : 2.14477051759375E+01
local_psp : -1.48697503002939E+02
spherical_terms : -7.23220672542535E+01
internal : -3.70517203604503E+02
'-kT*entropy' : -5.04554356735651E-07
total_energy : -3.70517204109057E+02
total_energy_eV : -1.00822858677455E+04
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.24504273694836E+01
Ewald energy : -2.38122809319194E+02
psp_core : 2.14477051759375E+01
xc_dc : -4.40552456286184E+01
spherical_terms : -6.73364473481273E+01
internal : -3.70517224489486E+02
'-kT*entropy' : -5.04554356735651E-07
total_energy_dc : -3.70517224994040E+02
total_energy_dc_eV : -1.00822864360548E+04
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.66290642E-02 sigma(3 2)= -1.16400475E-04
sigma(2 2)= 2.66290642E-02 sigma(3 1)= -1.16400475E-04
sigma(3 3)= 2.66290642E-02 sigma(2 1)= 1.16400475E-04
-Cartesian components of stress tensor (GPa) [Pressure= -7.8345E+02 GPa]
- sigma(1 1)= 7.83453985E+02 sigma(3 2)= -3.42461963E+00
- sigma(2 2)= 7.83453985E+02 sigma(3 1)= -3.42461963E+00
- sigma(3 3)= 7.83453985E+02 sigma(2 1)= 3.42461963E+00
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 4, nkpt: 4, mband: 60, nsppol: 1, nspinor: 2, nspden: 4, mpw: 277, }
cutoff_energies: {ecut: 8.0, pawecutdg: 10.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.50000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.9600000 3.9600000 G(1)= -0.1262626 0.1262626 0.1262626
R(2)= 3.9600000 0.0000000 3.9600000 G(2)= 0.1262626 -0.1262626 0.1262626
R(3)= 7.9200000 7.9200000 0.0000000 G(3)= 0.0631313 0.0631313 -0.0631313
Unit cell volume ucvol= 2.4839654E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 30
ecut(hartree)= 8.000 => boxcut(ratio)= 2.10597
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00699
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 270.500 270.474
******************************************
DFT+U Method used: FLL
Magnetic DC : option_interaction = 3
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 17, nstep: 15, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -366.87646970781 -3.669E+02 8.871E+00 1.301E+01 2.242E-02 2.242E-02
ETOT 2 -371.10331222628 -4.227E+00 1.747E-02 6.172E+00 3.132E-02 8.904E-03
ETOT 3 -370.90727545748 1.960E-01 6.075E-03 1.710E+00 4.482E-03 4.423E-03
ETOT 4 -370.84685666129 6.042E-02 1.190E-02 3.146E-01 5.854E-03 1.432E-03
ETOT 5 -370.82431626595 2.254E-02 5.063E-03 2.478E-01 8.540E-04 5.777E-04
ETOT 6 -370.81673863910 7.578E-03 3.904E-04 9.207E-03 2.598E-04 3.179E-04
ETOT 7 -370.81668071010 5.793E-05 4.772E-05 8.686E-04 2.359E-04 8.198E-05
ETOT 8 -370.81666474921 1.596E-05 1.052E-05 6.983E-05 6.088E-05 2.110E-05
ETOT 9 -370.81666337858 1.371E-06 1.689E-06 4.805E-05 4.020E-05 1.910E-05
ETOT 10 -370.81666206081 1.318E-06 4.450E-07 4.326E-06 1.196E-05 7.137E-06
ETOT 11 -370.81666205459 6.222E-09 1.109E-07 2.490E-06 1.326E-05 6.125E-06
ETOT 12 -370.81666207563 -2.104E-08 2.842E-08 1.329E-06 1.871E-06 4.254E-06
ETOT 13 -370.81666214230 -6.667E-08 4.514E-08 5.080E-07 5.926E-06 1.672E-06
ETOT 14 -370.81666213517 7.129E-09 1.987E-09 7.949E-08 2.812E-07 1.390E-06
At SCF step 14 nres2 = 7.95E-08 < tolvrs= 1.00E-07 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.53082083E-02 sigma(3 2)= -2.11009182E-04
sigma(2 2)= 2.53082083E-02 sigma(3 1)= -2.11009182E-04
sigma(3 3)= 2.51987607E-02 sigma(2 1)= 7.16961091E-05
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.9600000, 3.9600000, ]
- [ 3.9600000, 0.0000000, 3.9600000, ]
- [ 7.9200000, 7.9200000, 0.0000000, ]
lattice_lengths: [ 5.60029, 5.60029, 11.20057, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.4839654E+02
convergence: {deltae: 7.129E-09, res2: 7.949E-08, residm: 1.987E-09, diffor: 2.812E-07, }
etotal : -3.70816662E+02
entropy : 0.00000000E+00
fermie : 1.79298001E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.53082083E-02, 7.16961091E-05, -2.11009182E-04, ]
- [ 7.16961091E-05, 2.53082083E-02, -2.11009182E-04, ]
- [ -2.11009182E-04, -2.11009182E-04, 2.51987607E-02, ]
pressure_GPa: -7.4352E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
- [ -2.7711E-17, 2.7711E-17, 5.0000E-01, Ni]
- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, O]
- [ 5.0000E-01, 5.0000E-01, 7.5000E-01, O]
cartesian_forces: # hartree/bohr
- [ 1.39047945E-06, -1.39047945E-06, 3.11649857E-23, ]
- [ 1.39047945E-06, -1.39047945E-06, 3.11649857E-23, ]
- [ -1.39047945E-06, 1.39047945E-06, -3.11649857E-23, ]
- [ -1.39047945E-06, 1.39047945E-06, -3.11649857E-23, ]
force_length_stats: {min: 1.96643490E-06, max: 1.96643490E-06, mean: 1.96643490E-06, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.30000 17.203674 -0.000156 -0.000156 0.000927
2 2.30000 17.203674 0.000156 0.000156 -0.000927
3 1.21105 3.418823 0.000003 -0.000003 -0.000000
4 1.21105 3.418826 -0.000003 0.000003 -0.000000
---------------------------------------------------------------------
Total magnetization (spheres) 0.000000 -0.000000 0.000000
Total magnetization (exact) 0.000000 -0.000000 -0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 21.863415326003178
Compensation charge over fine fft grid = 21.864998440979193
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
-2.93105 -0.97736 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00133 0.00051 -0.00137 0.00051 ...
-0.97736 -0.57339 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00042 0.00014 -0.00044 0.00014 ...
-0.00000 -0.00000 -2.37021 0.00047 -0.00121 -0.53056 0.00011 -0.00031 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00047 -2.37233 0.00047 0.00011 -0.53100 0.00011 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00121 0.00047 -2.37021 -0.00031 0.00011 -0.53056 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.53056 0.00011 -0.00031 -0.32436 0.00003 -0.00010 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00011 -0.53100 0.00011 0.00003 -0.32458 0.00003 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00031 0.00011 -0.53056 -0.00010 0.00003 -0.32436 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00133 -0.00042 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.43291 0.00027 0.00081 0.00027 ...
0.00051 0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00027 -0.43438 0.00006 -0.00077 ...
-0.00137 -0.00044 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00081 0.00006 -0.44038 0.00006 ...
0.00051 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 -0.00077 0.00006 -0.43438 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component dwn-dwn
=== REAL PART:
-2.93103 -0.97735 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00134 0.00051 -0.00136 0.00051 ...
-0.97735 -0.57339 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00042 0.00014 -0.00044 0.00014 ...
-0.00000 -0.00000 -2.37019 0.00047 -0.00121 -0.53055 0.00011 -0.00031 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00047 -2.37229 0.00047 0.00011 -0.53099 0.00011 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00121 0.00047 -2.37019 -0.00031 0.00011 -0.53055 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.53055 0.00011 -0.00031 -0.32436 0.00003 -0.00010 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00011 -0.53099 0.00011 0.00003 -0.32458 0.00003 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00031 0.00011 -0.53055 -0.00010 0.00003 -0.32436 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00134 -0.00042 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.43289 0.00027 0.00082 0.00027 ...
0.00051 0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00027 -0.43436 0.00006 -0.00077 ...
-0.00136 -0.00044 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00082 0.00006 -0.44033 0.00006 ...
0.00051 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 -0.00077 0.00006 -0.43436 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component up-dwn
=== REAL PART:
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component dwn-up
=== REAL PART:
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
... only 12 components have been written...
Atom # 4 - Component up-up
=== REAL PART:
0.65282 1.09996 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 ...
1.09996 1.85031 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00001 0.00003 ...
0.00000 0.00000 -0.32634 -0.00009 0.00001 -0.38032 -0.00013 0.00002 -0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00009 -0.32630 -0.00009 -0.00013 -0.38027 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00001 -0.00009 -0.32634 0.00002 -0.00013 -0.38032 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.38032 -0.00013 0.00002 -0.41179 -0.00018 0.00003 -0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00013 -0.38027 -0.00013 -0.00018 -0.41172 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00002 -0.00013 -0.38032 0.00003 -0.00018 -0.41179 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01867 -0.00001 0.00000 -0.00001 ...
0.00002 0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.01867 -0.00000 -0.00000 ...
-0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.01878 -0.00000 ...
0.00002 0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.01867 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component dwn-dwn
=== REAL PART:
0.65282 1.09996 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00002 ...
1.09996 1.85031 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00001 0.00003 ...
-0.00000 -0.00000 -0.32634 -0.00009 0.00001 -0.38032 -0.00013 0.00002 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00009 -0.32630 -0.00009 -0.00013 -0.38027 -0.00013 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00001 -0.00009 -0.32634 0.00002 -0.00013 -0.38032 0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.38032 -0.00013 0.00002 -0.41179 -0.00018 0.00003 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00013 -0.38027 -0.00013 -0.00018 -0.41172 -0.00018 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00002 -0.00013 -0.38032 0.00003 -0.00018 -0.41179 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01867 -0.00001 0.00000 -0.00001 ...
0.00002 0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.01867 -0.00000 -0.00000 ...
-0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.01878 -0.00000 ...
0.00002 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.01867 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component up-dwn
=== REAL PART:
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
Atom # 4 - Component dwn-up
=== REAL PART:
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
=== REAL PART:
2.00705 -0.06772 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00184 -0.00185 -0.01800 -0.00185 ...
-0.06772 0.30100 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00449 0.00348 0.04040 0.00348 ...
0.00000 0.00000 1.70753 0.00225 0.00039 0.42655 -0.00313 0.00001 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00225 1.70463 0.00225 -0.00322 0.42937 -0.00322 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00039 0.00225 1.70753 0.00001 -0.00313 0.42655 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.42655 -0.00322 0.00001 0.27635 -0.00139 -0.00398 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00313 0.42937 -0.00313 -0.00139 0.28609 -0.00139 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00001 -0.00322 0.42655 -0.00398 -0.00139 0.27635 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00184 0.00449 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 1.84202 0.00312 0.00732 0.00312 ...
-0.00185 0.00348 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00312 1.81529 -0.00592 -0.01207 ...
-0.01800 0.04040 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00732 -0.00592 1.36290 -0.00592 ...
-0.00185 0.00348 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00312 -0.01207 -0.00592 1.81529 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
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0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component magn (x)
=== REAL PART:
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
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0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00011 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
Atom # 1 - Component magn (y)
=== REAL PART:
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00011 0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component magn (z)
=== REAL PART:
0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 ...
-0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 ...
-0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00003 -0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00002 0.00001 ...
0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00002 0.00064 -0.00002 ...
-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00003 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component dens (n)
=== REAL PART:
2.46114 -0.22721 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.04013 -0.00681 0.03794 -0.00681 ...
-0.22721 0.07714 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.01176 0.00080 -0.01534 0.00080 ...
-0.00000 -0.00000 4.21006 -0.03671 0.01279 -1.41170 0.01518 -0.00635 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -0.03671 4.17152 -0.03671 0.02011 -1.38740 0.02011 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.01279 -0.03671 4.21006 -0.00635 0.01518 -1.41170 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -1.41170 0.02011 -0.00635 0.48842 -0.00959 0.00146 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.01518 -1.38740 0.01518 -0.00959 0.47540 -0.00959 -0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00635 0.02011 -1.41170 0.00146 -0.00959 0.48842 0.00000 0.00000 0.00000 -0.00000 ...
0.04013 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.24611 0.00857 -0.02522 0.00857 ...
-0.00681 0.00080 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00857 0.37795 0.08154 -0.04382 ...
0.03794 -0.01534 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.02522 0.08154 0.78934 0.08154 ...
-0.00681 0.00080 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00857 -0.04382 0.08154 0.37795 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
... only 12 components have been written...
Atom # 4 - Component magn (x)
=== REAL PART:
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00004 0.00000 ...
-0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00001 0.00004 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component magn (y)
=== REAL PART:
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 ...
-0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 ...
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.00001 0.00004 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component magn (z)
=== REAL PART:
-0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00004 0.00006 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 ...
0.00002 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00004 -0.00002 ...
-0.00003 0.00006 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00025 -0.00002 ...
0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00004 -0.00001 ...
-0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 ...
0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00005 0.00001 ...
-0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00004 -0.00025 -0.00004 0.00001 0.00005 0.00001 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
... only 12 components have been written...
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Component dens (n)
=== REAL PART:
1.84202 0.00312 0.00732 0.00312 0.00000
0.00312 1.81529 -0.00592 -0.01207 -0.00967
0.00732 -0.00592 1.36290 -0.00592 0.00000
0.00312 -0.01207 -0.00592 1.81529 0.00967
0.00000 -0.00967 0.00000 0.00967 1.36122
=== IMAGINARY PART:
0.00000 -0.00000 -0.00000 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 0.00000 -0.00000
-0.00000 0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000
Atom # 1 - L=2 ONLY - Component magn (x)
=== REAL PART:
-0.00000 0.00000 -0.00001 0.00000 -0.00000
0.00000 -0.00001 0.00000 -0.00000 -0.00000
-0.00001 0.00000 -0.00011 0.00000 0.00000
0.00000 -0.00000 0.00000 -0.00001 0.00000
-0.00000 -0.00000 0.00000 0.00000 -0.00005
=== IMAGINARY PART:
-0.00000 0.00000 -0.00000 0.00000 0.00000
-0.00000 0.00000 0.00000 -0.00000 -0.00000
0.00000 -0.00000 0.00000 -0.00000 0.00000
-0.00000 0.00000 0.00000 0.00000 0.00000
-0.00000 0.00000 -0.00000 -0.00000 0.00000
Atom # 1 - L=2 ONLY - Component magn (y)
=== REAL PART:
-0.00000 0.00000 -0.00001 0.00000 0.00000
0.00000 -0.00001 0.00000 -0.00000 -0.00000
-0.00001 0.00000 -0.00011 0.00000 -0.00000
0.00000 -0.00000 0.00000 -0.00001 0.00000
0.00000 -0.00000 -0.00000 0.00000 -0.00005
=== IMAGINARY PART:
0.00000 -0.00000 0.00000 -0.00000 0.00000
0.00000 -0.00000 -0.00000 -0.00000 0.00000
-0.00000 0.00000 -0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000
-0.00000 -0.00000 -0.00000 0.00000 -0.00000
Atom # 1 - L=2 ONLY - Component magn (z)
=== REAL PART:
0.00002 -0.00000 0.00003 -0.00000 0.00000
-0.00000 0.00003 -0.00002 0.00001 0.00001
0.00003 -0.00002 0.00064 -0.00002 -0.00000
-0.00000 0.00001 -0.00002 0.00003 -0.00001
0.00000 0.00001 -0.00000 -0.00001 0.00028
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 0.00000
-0.00000 0.00000 0.00000 -0.00000 -0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.00000
Atom # 2 - L=2 ONLY - Component dens (n)
=== REAL PART:
1.84202 0.00312 0.00732 0.00312 0.00000
0.00312 1.81529 -0.00592 -0.01207 -0.00967
0.00732 -0.00592 1.36290 -0.00592 0.00000
0.00312 -0.01207 -0.00592 1.81529 0.00967
0.00000 -0.00967 0.00000 0.00967 1.36122
=== IMAGINARY PART:
-0.00000 0.00000 -0.00000 -0.00000 0.00000
-0.00000 -0.00000 -0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 0.00000
0.00000 -0.00000 0.00000 0.00000 0.00000
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000
Atom # 2 - L=2 ONLY - Component magn (x)
=== REAL PART:
0.00000 -0.00000 0.00001 -0.00000 0.00000
-0.00000 0.00001 -0.00000 0.00000 0.00000
0.00001 -0.00000 0.00011 -0.00000 -0.00000
-0.00000 0.00000 -0.00000 0.00001 -0.00000
0.00000 0.00000 -0.00000 -0.00000 0.00005
=== IMAGINARY PART:
-0.00000 0.00000 -0.00000 0.00000 0.00000
-0.00000 0.00000 0.00000 -0.00000 -0.00000
0.00000 -0.00000 0.00000 -0.00000 0.00000
-0.00000 0.00000 0.00000 0.00000 0.00000
-0.00000 0.00000 -0.00000 -0.00000 0.00000
Atom # 2 - L=2 ONLY - Component magn (y)
=== REAL PART:
0.00000 -0.00000 0.00001 -0.00000 -0.00000
-0.00000 0.00001 -0.00000 0.00000 0.00000
0.00001 -0.00000 0.00011 -0.00000 0.00000
-0.00000 0.00000 -0.00000 0.00001 -0.00000
-0.00000 0.00000 0.00000 -0.00000 0.00005
=== IMAGINARY PART:
0.00000 -0.00000 0.00000 -0.00000 0.00000
0.00000 -0.00000 -0.00000 -0.00000 0.00000
-0.00000 0.00000 -0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000
-0.00000 -0.00000 -0.00000 0.00000 -0.00000
Atom # 2 - L=2 ONLY - Component magn (z)
=== REAL PART:
-0.00002 0.00000 -0.00003 0.00000 0.00000
0.00000 -0.00003 0.00002 -0.00001 -0.00001
-0.00003 0.00002 -0.00064 0.00002 0.00000
0.00000 -0.00001 0.00002 -0.00003 0.00001
0.00000 -0.00001 0.00000 0.00001 -0.00028
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 0.00000
-0.00000 0.00000 0.00000 -0.00000 -0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
=> On atom 1, for lpawu, local Mag. x is -0.16178251E-03
local Mag. y is -0.16178251E-03
local Mag. z is 0.96321249E-03
norm of Mag. is 0.99001286E-03
(along mag axis) occ. for majority spin is = 3.93784
(along mag axis) occ. for minority spin is = 3.93685
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.88483, 0.00000) ( 0.00150, -0.00000) ( 0.00353, -0.00000) ( 0.00150, 0.00000) ( 0.00000, 0.00000) (
( 0.00150, 0.00000) ( 0.87200, 0.00000) ( -0.00285, 0.00000) ( -0.00580, -0.00000) ( -0.00464, -0.00000) (
( 0.00353, 0.00000) ( -0.00285, -0.00000) ( 0.65499, -0.00000) ( -0.00285, 0.00000) ( -0.00000, 0.00000) (
( 0.00150, -0.00000) ( -0.00580, 0.00000) ( -0.00285, -0.00000) ( 0.87200, -0.00000) ( 0.00464, -0.00000) (
( 0.00000, -0.00000) ( -0.00464, 0.00000) ( -0.00000, -0.00000) ( 0.00464, 0.00000) ( 0.65400, -0.00000) (
Occupation matrix for component dwn-dwn
( 0.88482, 0.00000) ( 0.00150, 0.00000) ( 0.00350, 0.00000) ( 0.00150, -0.00000) ( 0.00000, -0.00000) (
( 0.00150, -0.00000) ( 0.87197, -0.00000) ( -0.00284, 0.00000) ( -0.00580, -0.00000) ( -0.00465, 0.00000) (
( 0.00350, 0.00000) ( -0.00284, -0.00000) ( 0.65437, 0.00000) ( -0.00284, 0.00000) ( 0.00000, -0.00000) (
( 0.00150, 0.00000) ( -0.00580, 0.00000) ( -0.00284, -0.00000) ( 0.87197, 0.00000) ( 0.00465, 0.00000) (
( 0.00000, 0.00000) ( -0.00465, -0.00000) ( 0.00000, 0.00000) ( 0.00465, -0.00000) ( 0.65374, 0.00000) (
Occupation matrix for component up-dwn
( -0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00000, -0.00000) (
( 0.00000, -0.00000) ( -0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00000, 0.00000) ( -0.00000, 0.00000) (
( -0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00005, 0.00005) ( 0.00000, -0.00000) ( 0.00000, 0.00000) (
( 0.00000, -0.00000) ( -0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00000, 0.00000) ( 0.00000, -0.00000) (
( -0.00000, -0.00000) ( -0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00002, 0.00002) (
Occupation matrix for component dwn-up
( -0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) (
( 0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) ( -0.00000, -0.00000) (
( -0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00005, -0.00005) ( 0.00000, 0.00000) ( 0.00000, -0.00000) (
( 0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) (
( -0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00002, -0.00002) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.76942, 0.00000) ( 0.00307, 0.00307) ( -0.00000, 0.00250) ( -0.00157, 0.00157) ( -0.11542, -0.00000) (
( 0.00307, -0.00307) ( 0.87200, -0.00000) ( -0.00202, -0.00202) ( 0.00000, 0.00580) ( 0.00157, -0.00157) (
( -0.00000, -0.00250) ( -0.00202, 0.00202) ( 0.65499, -0.00000) ( 0.00202, 0.00202) ( -0.00000, 0.00250) (
( -0.00157, -0.00157) ( 0.00000, -0.00580) ( 0.00202, -0.00202) ( 0.87200, -0.00000) ( -0.00307, -0.00307) (
( -0.11542, -0.00000) ( 0.00157, 0.00157) ( -0.00000, -0.00250) ( -0.00307, 0.00307) ( 0.76942, 0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.76928, 0.00000) ( 0.00308, 0.00308) ( 0.00000, 0.00247) ( -0.00157, 0.00157) ( -0.11554, -0.00000) (
( 0.00308, -0.00308) ( 0.87197, 0.00000) ( -0.00201, -0.00201) ( 0.00000, 0.00580) ( 0.00157, -0.00157) (
( 0.00000, -0.00247) ( -0.00201, 0.00201) ( 0.65437, 0.00000) ( 0.00201, 0.00201) ( 0.00000, 0.00247) (
( -0.00157, -0.00157) ( 0.00000, -0.00580) ( 0.00201, -0.00201) ( 0.87197, 0.00000) ( -0.00308, -0.00308) (
( -0.11554, -0.00000) ( 0.00157, 0.00157) ( 0.00000, -0.00247) ( -0.00308, 0.00308) ( 0.76928, 0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( -0.00001, 0.00001) ( 0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00001, 0.00001) (
( 0.00000, -0.00000) ( -0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) (
( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00005, 0.00005) ( -0.00000, 0.00000) ( -0.00000, -0.00000) (
( -0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) ( -0.00000, 0.00000) (
( -0.00001, 0.00001) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00001, 0.00001) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( -0.00001, -0.00001) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00000, 0.00000) ( -0.00001, -0.00001) (
( 0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) ( 0.00000, 0.00000) (
( -0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00005, -0.00005) ( 0.00000, -0.00000) ( 0.00000, -0.00000) (
( 0.00000, -0.00000) ( 0.00000, -0.00000) ( -0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.00000, -0.00000) (
( -0.00001, -0.00001) ( 0.00000, 0.00000) ( -0.00000, 0.00000) ( -0.00000, 0.00000) ( -0.00001, -0.00001) (
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
=> On atom 2, for lpawu, local Mag. x is 0.16178251E-03
local Mag. y is 0.16178251E-03
local Mag. z is -0.96321249E-03
norm of Mag. is 0.99001286E-03
(along mag axis) occ. for majority spin is = 3.93784
(along mag axis) occ. for minority spin is = 3.93685
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.88482, -0.00000) ( 0.00150, -0.00000) ( 0.00350, -0.00000) ( 0.00150, 0.00000) ( 0.00000, 0.00000) (
( 0.00150, 0.00000) ( 0.87197, 0.00000) ( -0.00284, -0.00000) ( -0.00580, 0.00000) ( -0.00465, -0.00000) (
( 0.00350, 0.00000) ( -0.00284, 0.00000) ( 0.65437, -0.00000) ( -0.00284, -0.00000) ( 0.00000, 0.00000) (
( 0.00150, -0.00000) ( -0.00580, -0.00000) ( -0.00284, 0.00000) ( 0.87197, -0.00000) ( 0.00465, -0.00000) (
( 0.00000, -0.00000) ( -0.00465, 0.00000) ( 0.00000, -0.00000) ( 0.00465, 0.00000) ( 0.65374, -0.00000) (
Occupation matrix for component dwn-dwn
( 0.88483, -0.00000) ( 0.00150, 0.00000) ( 0.00353, 0.00000) ( 0.00150, -0.00000) ( 0.00000, -0.00000) (
( 0.00150, -0.00000) ( 0.87200, -0.00000) ( -0.00285, -0.00000) ( -0.00580, 0.00000) ( -0.00464, 0.00000) (
( 0.00353, 0.00000) ( -0.00285, 0.00000) ( 0.65499, 0.00000) ( -0.00285, -0.00000) ( 0.00000, -0.00000) (
( 0.00150, 0.00000) ( -0.00580, -0.00000) ( -0.00285, 0.00000) ( 0.87200, 0.00000) ( 0.00464, 0.00000) (
( 0.00000, 0.00000) ( -0.00464, -0.00000) ( 0.00000, 0.00000) ( 0.00464, -0.00000) ( 0.65400, 0.00000) (
Occupation matrix for component up-dwn
( 0.00000, -0.00000) ( -0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00000, 0.00000) ( 0.00000, 0.00000) (
( -0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.00000) (
( 0.00000, -0.00000) ( -0.00000, 0.00000) ( 0.00005, -0.00005) ( -0.00000, 0.00000) ( -0.00000, -0.00000) (
( -0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00000, 0.00000) (
( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00000, -0.00000) ( -0.00000, 0.00000) ( 0.00002, -0.00002) (
Occupation matrix for component dwn-up
( 0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.00000, -0.00000) (
( -0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
( 0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.00005, 0.00005) ( -0.00000, -0.00000) ( -0.00000, 0.00000) (
( -0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) (
( 0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.00002, 0.00002) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.76928, -0.00000) ( 0.00308, 0.00308) ( 0.00000, 0.00247) ( -0.00157, 0.00157) ( -0.11554, 0.00000) (
( 0.00308, -0.00308) ( 0.87197, -0.00000) ( -0.00201, -0.00201) ( 0.00000, 0.00580) ( 0.00157, -0.00157) (
( 0.00000, -0.00247) ( -0.00201, 0.00201) ( 0.65437, -0.00000) ( 0.00201, 0.00201) ( 0.00000, 0.00247) (
( -0.00157, -0.00157) ( 0.00000, -0.00580) ( 0.00201, -0.00201) ( 0.87197, -0.00000) ( -0.00308, -0.00308) (
( -0.11554, 0.00000) ( 0.00157, 0.00157) ( 0.00000, -0.00247) ( -0.00308, 0.00308) ( 0.76928, -0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.76942, -0.00000) ( 0.00307, 0.00307) ( 0.00000, 0.00250) ( -0.00157, 0.00157) ( -0.11542, 0.00000) (
( 0.00307, -0.00307) ( 0.87200, 0.00000) ( -0.00202, -0.00202) ( 0.00000, 0.00580) ( 0.00157, -0.00157) (
( 0.00000, -0.00250) ( -0.00202, 0.00202) ( 0.65499, 0.00000) ( 0.00202, 0.00202) ( 0.00000, 0.00250) (
( -0.00157, -0.00157) ( 0.00000, -0.00580) ( 0.00202, -0.00202) ( 0.87200, 0.00000) ( -0.00307, -0.00307) (
( -0.11542, 0.00000) ( 0.00157, 0.00157) ( 0.00000, -0.00250) ( -0.00307, 0.00307) ( 0.76942, -0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( 0.00001, -0.00001) ( -0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00001, -0.00001) (
( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) (
( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00005, -0.00005) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) (
( 0.00001, -0.00001) ( -0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.00000, -0.00000) ( 0.00001, -0.00001) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( 0.00001, 0.00001) ( 0.00000, -0.00000) ( -0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00001, 0.00001) (
( -0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.00000) ( -0.00000, 0.00000) (
( 0.00000, -0.00000) ( -0.00000, 0.00000) ( 0.00005, 0.00005) ( 0.00000, 0.00000) ( -0.00000, 0.00000) (
( 0.00000, 0.00000) ( -0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
( 0.00001, 0.00001) ( 0.00000, -0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00001, 0.00001) (
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 63.057E-11; max= 19.871E-10
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
-0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.250000000000
0.500000000000 0.500000000000 0.750000000000
rms dE/dt= 4.5109E-06; max dE/dt= 5.9564E-06; dE/dt below (all hartree)
1 0.000005056237 -0.000005056237 0.000000000000
2 0.000005056237 -0.000005056237 0.000000000000
3 -0.000005956360 0.000005956360 -0.000000000000
4 -0.000005956360 0.000005956360 -0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.09554174601640 2.09554174601640 -0.00000000000000
3 2.09554174601640 2.09554174601640 2.09554174601640
4 4.19108349203280 4.19108349203280 2.09554174601640
cartesian forces (hartree/bohr) at end:
1 0.00000139047945 -0.00000139047945 0.00000000000000
2 0.00000139047945 -0.00000139047945 0.00000000000000
3 -0.00000139047945 0.00000139047945 -0.00000000000000
4 -0.00000139047945 0.00000139047945 -0.00000000000000
frms,max,avg= 1.1353217E-06 1.3904794E-06 -1.137E-07 1.137E-07 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00007150132210 -0.00007150132210 0.00000000000000
2 0.00007150132210 -0.00007150132210 0.00000000000000
3 -0.00007150132210 0.00007150132210 -0.00000000000000
4 -0.00007150132210 0.00007150132210 -0.00000000000000
frms,max,avg= 5.8380585E-05 7.1501322E-05 -5.844E-06 5.844E-06 0.000E+00 e/A
length scales= 7.920000000000 7.920000000000 7.920000000000 bohr
= 4.191083492033 4.191083492033 4.191083492033 angstroms
Fermi (or HOMO) energy (hartree) = 0.17930 Average Vxc (hartree)= -0.52302
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 60, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-3.58795 -3.58795 -3.58140 -3.58140 -2.18535 -2.18535 -2.18174 -2.18174
-2.18138 -2.18138 -2.17718 -2.17718 -2.17499 -2.17499 -2.16614 -2.16614
-0.52706 -0.52706 -0.49620 -0.49620 -0.03778 -0.03778 -0.01100 -0.01100
0.00311 0.00311 0.00526 0.00526 0.03616 0.03616 0.04241 0.04241
0.08656 0.08656 0.10867 0.10867 0.12339 0.12339 0.12990 0.12990
0.13527 0.13527 0.15194 0.15194 0.16399 0.16399 0.17498 0.17498
0.18097 0.18097 0.22968 0.22968 0.40221 0.40221 0.59812 0.59812
0.62693 0.62693 0.71704 0.71704
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.99998 0.99998 0.99505 0.99505 0.92554 0.92554 0.65797 0.65797
0.43726 0.43726 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 4.47273570987486E+01
hartree : 5.42435757021783E+01
xc : -3.18982799347873E+01
Ewald energy : -2.38122809319194E+02
psp_core : 2.14477051759375E+01
local_psp : -1.48794065999779E+02
spherical_terms : -7.24073718345669E+01
internal : -3.70803889111463E+02
'-kT*entropy' : -1.31811524572889E-02
total_energy : -3.70817070263920E+02
total_energy_eV : -1.00904456407921E+04
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.03421353512117E+01
Ewald energy : -2.38122809319194E+02
psp_core : 2.14477051759375E+01
xc_dc : -4.42689514594544E+01
spherical_terms : -6.95172900287928E+01
internal : -3.70803480982715E+02
'-kT*entropy' : -1.31811524572889E-02
total_energy_dc : -3.70816662135172E+02
total_energy_dc_eV : -1.00904345350441E+04
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.53082083E-02 sigma(3 2)= -2.11009182E-04
sigma(2 2)= 2.53082083E-02 sigma(3 1)= -2.11009182E-04
sigma(3 3)= 2.51987607E-02 sigma(2 1)= 7.16961091E-05
-Cartesian components of stress tensor (GPa) [Pressure= -7.4352E+02 GPa]
- sigma(1 1)= 7.44593069E+02 sigma(3 2)= -6.20810343E+00
- sigma(2 2)= 7.44593069E+02 sigma(3 1)= -6.20810343E+00
- sigma(3 3)= 7.41373010E+02 sigma(2 1)= 2.10937200E+00
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 4, nkpt: 4, mband: 60, nsppol: 1, nspinor: 2, nspden: 4, mpw: 277, }
cutoff_energies: {ecut: 8.0, pawecutdg: 10.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.50000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.9600000 3.9600000 G(1)= -0.1262626 0.1262626 0.1262626
R(2)= 3.9600000 0.0000000 3.9600000 G(2)= 0.1262626 -0.1262626 0.1262626
R(3)= 7.9200000 7.9200000 0.0000000 G(3)= 0.0631313 0.0631313 -0.0631313
Unit cell volume ucvol= 2.4839654E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 30
ecut(hartree)= 8.000 => boxcut(ratio)= 2.10597
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00699
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 270.500 270.474
******************************************
DFT+U Method used: FLL
Magnetic DC : option_interaction = 3
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -366.63388772213 -3.666E+02 8.933E+00 1.129E+01 1.023E-02 1.023E-02
ETOT 2 -371.31516250795 -4.681E+00 1.473E-02 1.073E+01 1.466E-02 4.432E-03
ETOT 3 -371.13749934501 1.777E-01 4.590E-03 4.798E+00 1.322E-03 3.110E-03
ETOT 4 -370.53773532845 5.998E-01 6.515E-03 1.054E+00 3.003E-03 1.066E-04
ETOT 5 -370.53419456939 3.541E-03 9.144E-03 4.467E-01 5.701E-04 4.635E-04
ETOT 6 -370.51860168002 1.559E-02 3.653E-03 4.117E-03 2.651E-04 1.985E-04
ETOT 7 -370.51943455120 -8.329E-04 2.001E-04 2.255E-02 2.176E-04 1.910E-05
ETOT 8 -370.51888933882 5.452E-04 1.464E-04 6.927E-03 4.077E-05 2.167E-05
ETOT 9 -370.51895770742 -6.837E-05 1.525E-04 8.331E-03 3.396E-05 1.229E-05
ETOT 10 -370.51885616805 1.015E-04 1.182E-05 2.887E-03 2.214E-06 1.451E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.62769069E-02 sigma(3 2)= -1.31025463E-04
sigma(2 2)= 2.62769069E-02 sigma(3 1)= -1.31025463E-04
sigma(3 3)= 2.63472838E-02 sigma(2 1)= 6.60775044E-05
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
density residual= 2.887E-03 exceeds tolvrs= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.9600000, 3.9600000, ]
- [ 3.9600000, 0.0000000, 3.9600000, ]
- [ 7.9200000, 7.9200000, 0.0000000, ]
lattice_lengths: [ 5.60029, 5.60029, 11.20057, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.4839654E+02
convergence: {deltae: 1.015E-04, res2: 2.887E-03, residm: 1.182E-05, diffor: 2.214E-06, }
etotal : -3.70518856E+02
entropy : 0.00000000E+00
fermie : 1.92039159E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.62769069E-02, 6.60775044E-05, -1.31025463E-04, ]
- [ 6.60775044E-05, 2.62769069E-02, -1.31025463E-04, ]
- [ -1.31025463E-04, -1.31025463E-04, 2.63472838E-02, ]
pressure_GPa: -7.7378E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
- [ -2.7711E-17, 2.7711E-17, 5.0000E-01, Ni]
- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, O]
- [ 5.0000E-01, 5.0000E-01, 7.5000E-01, O]
cartesian_forces: # hartree/bohr
- [ 1.45067334E-05, -1.45067334E-05, -6.08237732E-22, ]
- [ 1.45067334E-05, -1.45067334E-05, -6.08237732E-22, ]
- [ -1.45067334E-05, 1.45067334E-05, 6.08237732E-22, ]
- [ -1.45067334E-05, 1.45067334E-05, 6.08237732E-22, ]
force_length_stats: {min: 2.05156191E-05, max: 2.05156191E-05, mean: 2.05156191E-05, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.30000 17.084105 0.000733 0.000733 1.361978
2 2.30000 17.084105 -0.000733 -0.000733 -1.361978
3 1.21105 3.472713 0.000006 -0.000006 0.000000
4 1.21105 3.472721 -0.000006 0.000006 -0.000000
---------------------------------------------------------------------
Total magnetization (spheres) -0.000000 -0.000000 -0.000000
Total magnetization (exact) 0.000000 0.000000 -0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 21.862598773077792
Compensation charge over fine fft grid = 21.849001784735368
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
-2.96033 -0.98935 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00093 0.00135 -0.00658 0.00135 ...
-0.98935 -0.57552 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00027 0.00038 -0.00194 0.00038 ...
0.00000 0.00000 -2.40563 0.00123 0.00084 -0.54063 0.00030 0.00021 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00123 -2.41588 0.00123 0.00030 -0.54313 0.00030 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00084 0.00123 -2.40563 0.00021 0.00030 -0.54063 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.54063 0.00030 0.00021 -0.32653 0.00008 0.00005 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00030 -0.54313 0.00030 0.00008 -0.32726 0.00008 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00021 0.00030 -0.54063 0.00005 0.00008 -0.32653 0.00000 0.00000 0.00000 -0.00000 ...
0.00093 0.00027 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.55407 0.00098 -0.00165 0.00098 ...
0.00135 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00098 -0.56128 0.00181 0.00052 ...
-0.00658 -0.00194 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00165 0.00181 -0.61666 0.00181 ...
0.00135 0.00038 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00098 0.00052 0.00181 -0.56128 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component dwn-dwn
=== REAL PART:
-2.93001 -0.97675 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00045 0.00069 -0.00306 0.00069 ...
-0.97675 -0.57525 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00013 0.00020 -0.00102 0.00020 ...
0.00000 0.00000 -2.36658 0.00065 0.00042 -0.52948 0.00016 0.00010 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00065 -2.37148 0.00065 0.00016 -0.53071 0.00016 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00042 0.00065 -2.36658 0.00010 0.00016 -0.52948 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.52948 0.00016 0.00010 -0.32471 0.00004 0.00002 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00016 -0.53071 0.00016 0.00004 -0.32514 0.00004 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00010 0.00016 -0.52948 0.00002 0.00004 -0.32471 0.00000 0.00000 0.00000 -0.00000 ...
0.00045 0.00013 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.54413 0.00109 0.00270 0.00109 ...
0.00069 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00109 -0.55328 -0.00550 0.00091 ...
-0.00306 -0.00102 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00270 -0.00550 -0.33483 -0.00550 ...
0.00069 0.00020 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00109 0.00091 -0.00550 -0.55328 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00006 -0.00001 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00000 -0.00006 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00006 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component up-dwn
=== REAL PART:
-0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 -0.00017 0.00003 -0.00002 ...
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 0.00002 -0.00003 0.00017 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 ...
... only 12 components have been written...
Atom # 1 - Component dwn-up
=== REAL PART:
-0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00005 -0.00001 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00003 -0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00003 -0.00001 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00017 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component up-up
=== REAL PART:
0.64948 1.09408 0.00025 -0.00026 0.00024 0.00038 -0.00039 0.00038 -0.00000 0.00001 -0.00006 0.00001 ...
1.09408 1.84000 0.00039 -0.00040 0.00039 0.00060 -0.00062 0.00059 -0.00000 0.00002 -0.00010 0.00002 ...
0.00025 0.00039 -0.31714 -0.00006 0.00002 -0.36717 -0.00008 0.00003 -0.00013 0.00014 0.00006 -0.00000 ...
-0.00026 -0.00040 -0.00006 -0.31669 -0.00006 -0.00008 -0.36654 -0.00008 -0.00000 -0.00014 0.00012 -0.00014 ...
0.00024 0.00039 0.00002 -0.00006 -0.31714 0.00003 -0.00008 -0.36717 -0.00013 -0.00000 0.00006 0.00014 ...
0.00038 0.00060 -0.36717 -0.00008 0.00003 -0.39304 -0.00011 0.00005 -0.00019 0.00020 0.00008 -0.00000 ...
-0.00039 -0.00062 -0.00008 -0.36654 -0.00008 -0.00011 -0.39216 -0.00011 -0.00000 -0.00020 0.00017 -0.00020 ...
0.00038 0.00059 0.00003 -0.00008 -0.36717 0.00005 -0.00011 -0.39304 -0.00019 -0.00000 0.00008 0.00020 ...
-0.00000 -0.00000 -0.00013 -0.00000 -0.00013 -0.00019 -0.00000 -0.00019 -0.01808 -0.00001 -0.00000 -0.00001 ...
0.00001 0.00002 0.00014 -0.00014 -0.00000 0.00020 -0.00020 -0.00000 -0.00001 -0.01804 -0.00000 0.00000 ...
-0.00006 -0.00010 0.00006 0.00012 0.00006 0.00008 0.00017 0.00008 -0.00000 -0.00000 -0.01814 -0.00000 ...
0.00001 0.00002 -0.00000 -0.00014 0.00014 -0.00000 -0.00020 0.00020 -0.00001 0.00000 -0.00000 -0.01804 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component dwn-dwn
=== REAL PART:
0.64948 1.09408 -0.00024 0.00026 -0.00025 -0.00038 0.00039 -0.00038 -0.00000 0.00001 -0.00006 0.00001 ...
1.09408 1.84000 -0.00039 0.00040 -0.00039 -0.00059 0.00062 -0.00060 -0.00000 0.00002 -0.00010 0.00002 ...
-0.00024 -0.00039 -0.31714 -0.00006 0.00002 -0.36717 -0.00008 0.00003 0.00013 -0.00014 -0.00006 0.00000 ...
0.00026 0.00040 -0.00006 -0.31669 -0.00006 -0.00008 -0.36654 -0.00008 0.00000 0.00014 -0.00012 0.00014 ...
-0.00025 -0.00039 0.00002 -0.00006 -0.31714 0.00003 -0.00008 -0.36717 0.00013 0.00000 -0.00006 -0.00014 ...
-0.00038 -0.00059 -0.36717 -0.00008 0.00003 -0.39304 -0.00011 0.00005 0.00019 -0.00020 -0.00008 0.00000 ...
0.00039 0.00062 -0.00008 -0.36654 -0.00008 -0.00011 -0.39216 -0.00011 0.00000 0.00020 -0.00017 0.00020 ...
-0.00038 -0.00060 0.00003 -0.00008 -0.36717 0.00005 -0.00011 -0.39304 0.00019 0.00000 -0.00008 -0.00020 ...
-0.00000 -0.00000 0.00013 0.00000 0.00013 0.00019 0.00000 0.00019 -0.01808 -0.00001 -0.00000 -0.00001 ...
0.00001 0.00002 -0.00014 0.00014 0.00000 -0.00020 0.00020 0.00000 -0.00001 -0.01804 -0.00000 0.00000 ...
-0.00006 -0.00010 -0.00006 -0.00012 -0.00006 -0.00008 -0.00017 -0.00008 -0.00000 -0.00000 -0.01814 -0.00000 ...
0.00001 0.00002 0.00000 0.00014 -0.00014 0.00000 0.00020 -0.00020 -0.00001 0.00000 -0.00000 -0.01804 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component up-dwn
=== REAL PART:
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component dwn-up
=== REAL PART:
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
=== REAL PART:
2.01277 -0.07964 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00260 -0.00361 -0.00365 -0.00361 ...
-0.07964 0.32521 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00572 0.00757 0.01063 0.00757 ...
0.00000 -0.00000 1.71106 0.00159 0.00025 0.41999 -0.00148 0.00013 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00159 1.70949 0.00159 -0.00178 0.42015 -0.00178 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00025 0.00159 1.71106 0.00013 -0.00148 0.41999 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 0.00000 0.41999 -0.00178 0.00013 0.28577 -0.00492 -0.00354 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00148 0.42015 -0.00148 -0.00492 0.30007 -0.00492 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00013 -0.00178 0.41999 -0.00354 -0.00492 0.28577 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00260 0.00572 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 1.90170 -0.00019 -0.01199 -0.00019 ...
-0.00361 0.00757 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00019 1.90501 0.02426 -0.00048 ...
-0.00365 0.01063 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.01199 0.02426 1.14590 0.02426 ...
-0.00361 0.00757 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00019 -0.00048 0.02426 1.90501 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00017 0.00001 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00017 -0.00000 -0.00017 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00017 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component magn (x)
=== REAL PART:
0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
-0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00015 0.00000 ...
0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00048 -0.00002 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 0.00048 -0.00017 0.00007 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00007 -0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 ...
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00014 0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00006 -0.00001 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 0.00006 -0.00000 0.00047 ...
-0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00047 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component magn (y)
=== REAL PART:
0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
-0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00015 0.00002 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00007 -0.00002 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00015 0.00007 -0.00017 0.00048 ...
0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00048 -0.00002 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 0.00000 ...
0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00047 -0.00001 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00014 -0.00047 0.00000 -0.00006 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00006 0.00000 ...
... only 12 components have been written...
Atom # 1 - Component magn (z)
=== REAL PART:
-0.00026 0.00241 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00041 -0.00025 0.00577 -0.00025 ...
0.00241 -0.01039 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00103 0.00062 -0.01466 0.00062 ...
-0.00000 0.00000 0.00156 0.00075 0.00058 -0.00102 -0.00190 -0.00142 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00075 0.00143 0.00075 -0.00174 -0.00004 -0.00174 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00058 0.00075 0.00156 -0.00142 -0.00190 -0.00102 -0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00102 -0.00174 -0.00142 -0.00687 0.00437 0.00349 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00190 -0.00004 -0.00190 0.00437 -0.01118 0.00437 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -0.00142 -0.00174 -0.00102 0.00349 0.00437 -0.00687 0.00000 -0.00000 -0.00000 0.00000 ...
0.00041 -0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00327 -0.00033 0.01332 -0.00033 ...
-0.00025 0.00062 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 0.00361 -0.02278 0.00065 ...
0.00577 -0.01466 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.01332 -0.02278 0.80386 -0.02278 ...
-0.00025 0.00062 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00033 0.00065 -0.02278 0.00361 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00017 -0.00001 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00017 -0.00000 0.00017 ...
-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00017 0.00000 ...
... only 12 components have been written...
Atom # 4 - Component dens (n)
=== REAL PART:
2.50036 -0.24364 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.04537 -0.00725 0.03312 -0.00725 ...
-0.24364 0.06249 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.01287 0.00262 -0.01343 0.00262 ...
-0.00001 0.00000 4.38262 -0.02575 0.01307 -1.48262 0.01173 -0.00584 0.00001 -0.00000 0.00001 0.00000 ...
0.00000 0.00000 -0.02575 4.51341 -0.02575 0.01399 -1.52210 0.01399 0.00000 -0.00001 0.00000 0.00001 ...
0.00001 -0.00000 0.01307 -0.02575 4.38262 -0.00584 0.01173 -1.48262 -0.00001 -0.00000 -0.00001 0.00000 ...
0.00000 -0.00000 -1.48262 0.01399 -0.00584 0.51682 -0.00743 0.00114 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.01173 -1.52210 0.01173 -0.00743 0.52499 -0.00743 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00584 0.01399 -1.48262 0.00114 -0.00743 0.51682 0.00000 0.00000 0.00000 0.00000 ...
0.04537 -0.01287 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.25611 0.00836 -0.00851 0.00836 ...
-0.00725 0.00262 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00836 0.39248 0.07569 -0.04571 ...
0.03312 -0.01343 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00851 0.07569 0.74592 0.07569 ...
-0.00725 0.00262 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00836 -0.04571 0.07569 0.39248 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00004 -0.00002 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 ...
-0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00004 0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 ...
0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00004 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component magn (x)
=== REAL PART:
-0.00002 0.00001 0.00002 0.00002 0.00004 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00001 -0.00000 -0.00003 -0.00003 -0.00009 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 ...
0.00002 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00002 0.00003 ...
0.00002 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00005 ...
0.00004 -0.00009 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00005 ...
-0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 ...
-0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 ...
-0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 ...
-0.00000 0.00000 -0.00005 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00002 0.00002 -0.00011 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00003 -0.00005 -0.00005 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 ...
-0.00000 0.00000 0.00000 0.00001 -0.00012 0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -0.00001 0.00000 -0.00013 0.00000 0.00000 0.00003 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00012 0.00013 0.00000 -0.00002 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 ...
0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 ...
-0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component magn (y)
=== REAL PART:
0.00002 -0.00001 0.00004 0.00002 0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00001 0.00000 -0.00009 -0.00003 -0.00003 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 ...
0.00004 -0.00009 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00011 0.00000 ...
0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00005 0.00002 -0.00002 ...
0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 0.00003 0.00002 -0.00003 ...
-0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00000 ...
-0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 ...
-0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 ...
0.00000 -0.00000 0.00000 0.00001 -0.00005 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00005 -0.00005 0.00003 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00011 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00013 -0.00012 0.00000 0.00003 0.00002 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00013 -0.00000 0.00001 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.00012 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 ...
0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 ...
-0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 ...
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 ...
... only 12 components have been written...
Atom # 4 - Component magn (z)
=== REAL PART:
-0.00000 0.00000 0.01997 -0.02469 0.01997 -0.00763 0.00898 -0.00763 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.04892 0.05571 -0.04892 0.01086 -0.01302 0.01086 0.00000 -0.00000 0.00000 0.00000 ...
0.01997 -0.04892 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.01787 -0.01574 -0.06923 -0.00522 ...
-0.02469 0.05571 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.01664 -0.02546 -0.21365 -0.02546 ...
0.01997 -0.04892 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.01787 -0.00522 -0.06923 -0.01574 ...
-0.00763 0.01086 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00560 0.00248 0.01192 0.00143 ...
0.00898 -0.01302 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00392 0.00756 0.04238 0.00756 ...
-0.00763 0.01086 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00560 0.00143 0.01192 0.00248 ...
-0.00000 0.00000 -0.01787 -0.01664 -0.01787 0.00560 0.00392 0.00560 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.01574 -0.02546 -0.00522 0.00248 0.00756 0.00143 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.06923 -0.21365 -0.06923 0.01192 0.04238 0.01192 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00522 -0.02546 -0.01574 0.00143 0.00756 0.00248 -0.00000 0.00000 -0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.00004 -0.00010 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00004 -0.00000 -0.00004 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00010 0.00004 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 ...
0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 ...
... only 12 components have been written...
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Component dens (n)
=== REAL PART:
1.90170 -0.00019 -0.01199 -0.00019 0.00000
-0.00019 1.90501 0.02426 -0.00048 -0.00648
-0.01199 0.02426 1.14590 0.02426 0.00000
-0.00019 -0.00048 0.02426 1.90501 0.00648
0.00000 -0.00648 0.00000 0.00648 1.28329
=== IMAGINARY PART:
-0.00000 0.00000 0.00000 -0.00000 -0.00034
-0.00000 0.00000 -0.00017 0.00001 -0.00008
-0.00000 0.00017 -0.00000 -0.00017 0.00013
0.00000 -0.00001 0.00017 -0.00000 -0.00008
0.00034 0.00008 -0.00013 0.00008 -0.00000
Atom # 1 - L=2 ONLY - Component magn (x)
=== REAL PART:
-0.00001 0.00002 -0.00015 0.00000 0.00038
0.00002 -0.00002 0.00048 -0.00002 0.00014
-0.00015 0.00048 -0.00017 0.00007 -0.00046
0.00000 -0.00002 0.00007 -0.00000 0.00007
0.00038 0.00014 -0.00046 0.00007 0.00099
=== IMAGINARY PART:
0.00000 -0.00000 0.00014 0.00000 0.00039
0.00000 -0.00000 -0.00006 -0.00001 0.00006
-0.00014 0.00006 -0.00000 0.00047 0.00010
-0.00000 0.00001 -0.00047 -0.00000 0.00012
-0.00039 -0.00006 -0.00010 -0.00012 0.00000
Atom # 1 - L=2 ONLY - Component magn (y)
=== REAL PART:
-0.00001 0.00000 -0.00015 0.00002 -0.00038
0.00000 -0.00000 0.00007 -0.00002 -0.00007
-0.00015 0.00007 -0.00017 0.00048 0.00046
0.00002 -0.00002 0.00048 -0.00002 -0.00014
-0.00038 -0.00007 0.00046 -0.00014 0.00099
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00014 0.00000 0.00039
0.00000 0.00000 0.00047 -0.00001 0.00012
0.00014 -0.00047 0.00000 -0.00006 0.00010
-0.00000 0.00001 0.00006 0.00000 0.00006
-0.00039 -0.00012 -0.00010 -0.00006 -0.00000
Atom # 1 - L=2 ONLY - Component magn (z)
=== REAL PART:
0.00327 -0.00033 0.01332 -0.00033 0.00000
-0.00033 0.00361 -0.02278 0.00065 0.00605
0.01332 -0.02278 0.80386 -0.02278 0.00000
-0.00033 0.00065 -0.02278 0.00361 -0.00605
0.00000 0.00605 0.00000 -0.00605 0.64196
=== IMAGINARY PART:
0.00000 -0.00000 -0.00000 0.00000 0.00034
0.00000 -0.00000 0.00017 -0.00001 0.00008
0.00000 -0.00017 -0.00000 0.00017 -0.00013
-0.00000 0.00001 -0.00017 0.00000 0.00008
-0.00034 -0.00008 0.00013 -0.00008 -0.00000
Atom # 2 - L=2 ONLY - Component dens (n)
=== REAL PART:
1.90170 -0.00019 -0.01199 -0.00019 0.00000
-0.00019 1.90501 0.02426 -0.00048 -0.00648
-0.01199 0.02426 1.14590 0.02426 0.00000
-0.00019 -0.00048 0.02426 1.90501 0.00648
0.00000 -0.00648 0.00000 0.00648 1.28329
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 0.00000 0.00034
0.00000 -0.00000 0.00017 -0.00001 0.00008
0.00000 -0.00017 -0.00000 0.00017 -0.00013
-0.00000 0.00001 -0.00017 0.00000 0.00008
-0.00034 -0.00008 0.00013 -0.00008 -0.00000
Atom # 2 - L=2 ONLY - Component magn (x)
=== REAL PART:
0.00001 -0.00002 0.00015 -0.00000 -0.00038
-0.00002 0.00002 -0.00048 0.00002 -0.00014
0.00015 -0.00048 0.00017 -0.00007 0.00046
-0.00000 0.00002 -0.00007 0.00000 -0.00007
-0.00038 -0.00014 0.00046 -0.00007 -0.00099
=== IMAGINARY PART:
0.00000 -0.00000 0.00014 0.00000 0.00039
0.00000 -0.00000 -0.00006 -0.00001 0.00006
-0.00014 0.00006 -0.00000 0.00047 0.00010
-0.00000 0.00001 -0.00047 -0.00000 0.00012
-0.00039 -0.00006 -0.00010 -0.00012 0.00000
Atom # 2 - L=2 ONLY - Component magn (y)
=== REAL PART:
0.00001 -0.00000 0.00015 -0.00002 0.00038
-0.00000 0.00000 -0.00007 0.00002 0.00007
0.00015 -0.00007 0.00017 -0.00048 -0.00046
-0.00002 0.00002 -0.00048 0.00002 0.00014
0.00038 0.00007 -0.00046 0.00014 -0.00099
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00014 0.00000 0.00039
0.00000 0.00000 0.00047 -0.00001 0.00012
0.00014 -0.00047 0.00000 -0.00006 0.00010
-0.00000 0.00001 0.00006 0.00000 0.00006
-0.00039 -0.00012 -0.00010 -0.00006 -0.00000
Atom # 2 - L=2 ONLY - Component magn (z)
=== REAL PART:
-0.00327 0.00033 -0.01332 0.00033 0.00000
0.00033 -0.00361 0.02278 -0.00065 -0.00605
-0.01332 0.02278 -0.80386 0.02278 0.00000
0.00033 -0.00065 0.02278 -0.00361 0.00605
0.00000 -0.00605 0.00000 0.00605 -0.64196
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 0.00000 0.00034
0.00000 -0.00000 0.00017 -0.00001 0.00008
0.00000 -0.00017 -0.00000 0.00017 -0.00013
-0.00000 0.00001 -0.00017 0.00000 0.00008
-0.00034 -0.00008 0.00013 -0.00008 -0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
=> On atom 1, for lpawu, local Mag. x is 0.75887160E-03
local Mag. y is 0.75887160E-03
local Mag. z is 0.13991009E+01
norm of Mag. is 0.13991013E+01
(along mag axis) occ. for majority spin is = 4.61009
(along mag axis) occ. for minority spin is = 3.21099
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.91506, 0.00000) ( -0.00025, 0.00000) ( 0.00064, 0.00000) ( -0.00025, -0.00000) ( 0.00000, -0.00000) (
( -0.00025, -0.00000) ( 0.91682, -0.00000) ( 0.00071, -0.00000) ( 0.00008, -0.00000) ( -0.00021, -0.00000) (
( 0.00064, -0.00000) ( 0.00071, 0.00000) ( 0.93658, -0.00000) ( 0.00071, -0.00000) ( 0.00000, -0.00000) (
( -0.00025, 0.00000) ( 0.00008, 0.00000) ( 0.00071, 0.00000) ( 0.91682, 0.00000) ( 0.00021, -0.00000) (
( 0.00000, 0.00000) ( -0.00021, 0.00000) ( 0.00000, 0.00000) ( 0.00021, 0.00000) ( 0.92481, -0.00000) (
Occupation matrix for component dwn-dwn
( 0.91192, -0.00000) ( 0.00007, 0.00000) ( -0.01216, 0.00000) ( 0.00007, -0.00000) ( 0.00000, -0.00032) (
( 0.00007, -0.00000) ( 0.91335, 0.00000) ( 0.02260, -0.00016) ( -0.00054, 0.00001) ( -0.00602, -0.00008) (
( -0.01216, -0.00000) ( 0.02260, 0.00016) ( 0.16430, 0.00000) ( 0.02260, -0.00016) ( 0.00000, 0.00012) (
( 0.00007, 0.00000) ( -0.00054, -0.00001) ( 0.02260, 0.00016) ( 0.91335, -0.00000) ( 0.00602, -0.00008) (
( 0.00000, 0.00032) ( -0.00602, 0.00008) ( 0.00000, -0.00012) ( 0.00602, 0.00008) ( 0.30807, 0.00000) (
Occupation matrix for component up-dwn
( -0.00000, 0.00000) ( 0.00001, -0.00000) ( -0.00014, 0.00014) ( 0.00000, -0.00001) ( 0.00037, 0.00037) (
( 0.00001, 0.00000) ( -0.00001, 0.00000) ( 0.00046, -0.00006) ( -0.00001, 0.00000) ( 0.00013, 0.00006) (
( -0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00008, 0.00008) ( 0.00000, -0.00000) ( -0.00017, -0.00017) (
( -0.00000, -0.00001) ( -0.00000, 0.00001) ( 0.00006, -0.00046) ( -0.00000, 0.00001) ( 0.00006, 0.00013) (
( -0.00000, -0.00000) ( 0.00001, 0.00000) ( -0.00027, -0.00027) ( 0.00000, 0.00001) ( 0.00048, -0.00048) (
Occupation matrix for component dwn-up
( -0.00000, -0.00000) ( 0.00001, -0.00000) ( -0.00000, -0.00000) ( -0.00000, 0.00001) ( -0.00000, 0.00000) (
( 0.00001, 0.00000) ( -0.00001, -0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00001) ( 0.00001, -0.00000) (
( -0.00014, -0.00014) ( 0.00046, 0.00006) ( -0.00008, -0.00008) ( 0.00006, 0.00046) ( -0.00027, 0.00027) (
( 0.00000, 0.00001) ( -0.00001, -0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00001) ( 0.00000, -0.00001) (
( 0.00037, -0.00037) ( 0.00013, -0.00006) ( -0.00017, 0.00017) ( 0.00006, -0.00013) ( 0.00048, 0.00048) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.91994, -0.00000) ( -0.00002, -0.00002) ( -0.00000, 0.00045) ( -0.00023, 0.00023) ( 0.00487, -0.00000) (
( -0.00002, 0.00002) ( 0.91682, 0.00000) ( 0.00050, 0.00050) ( 0.00000, -0.00008) ( 0.00023, -0.00023) (
( -0.00000, -0.00045) ( 0.00050, -0.00050) ( 0.93658, 0.00000) ( -0.00050, -0.00050) ( 0.00000, 0.00045) (
( -0.00023, -0.00023) ( 0.00000, 0.00008) ( -0.00050, 0.00050) ( 0.91682, 0.00000) ( 0.00002, 0.00002) (
( 0.00487, -0.00000) ( 0.00023, 0.00023) ( 0.00000, -0.00045) ( 0.00002, -0.00002) ( 0.91994, -0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.61032, -0.00000) ( 0.00308, 0.00308) ( -0.00000, -0.00868) ( -0.00293, 0.00293) ( -0.30193, 0.00000) (
( 0.00308, -0.00308) ( 0.91334, 0.00000) ( 0.01609, 0.01609) ( 0.00000, 0.00054) ( 0.00301, -0.00301) (
( -0.00000, 0.00868) ( 0.01609, -0.01609) ( 0.16430, 0.00000) ( -0.01587, -0.01587) ( 0.00000, -0.00851) (
( -0.00293, -0.00293) ( 0.00000, -0.00054) ( -0.01587, 0.01587) ( 0.91336, 0.00000) ( -0.00300, -0.00300) (
( -0.30193, 0.00000) ( 0.00301, 0.00301) ( 0.00000, 0.00851) ( -0.00300, 0.00300) ( 0.60967, -0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( 0.00005, -0.00005) ( 0.00001, 0.00000) ( -0.00029, -0.00029) ( 0.00000, -0.00001) ( 0.00006, -0.00006) (
( 0.00000, 0.00013) ( -0.00000, 0.00000) ( 0.00009, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00013) (
( -0.00012, -0.00012) ( 0.00000, -0.00000) ( -0.00008, 0.00008) ( -0.00001, 0.00000) ( -0.00012, -0.00012) (
( -0.00005, 0.00000) ( -0.00001, -0.00001) ( 0.00000, 0.00064) ( -0.00001, 0.00001) ( -0.00007, 0.00000) (
( 0.00042, -0.00042) ( -0.00000, 0.00000) ( -0.00009, -0.00009) ( 0.00000, -0.00001) ( 0.00043, -0.00043) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( 0.00005, 0.00005) ( 0.00000, -0.00013) ( -0.00012, 0.00012) ( -0.00005, 0.00000) ( 0.00042, 0.00042) (
( 0.00001, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00001, 0.00001) ( -0.00000, 0.00000) (
( -0.00029, 0.00029) ( 0.00009, 0.00000) ( -0.00008, -0.00008) ( 0.00000, -0.00064) ( -0.00009, 0.00009) (
( -0.00000, 0.00001) ( 0.00000, -0.00000) ( -0.00001, 0.00000) ( -0.00001, -0.00001) ( 0.00000, 0.00001) (
( 0.00006, 0.00006) ( 0.00000, -0.00013) ( -0.00012, 0.00012) ( -0.00007, 0.00000) ( 0.00043, 0.00043) (
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
=> On atom 2, for lpawu, local Mag. x is -0.75887160E-03
local Mag. y is -0.75887160E-03
local Mag. z is -0.13991009E+01
norm of Mag. is 0.13991013E+01
(along mag axis) occ. for majority spin is = 4.61009
(along mag axis) occ. for minority spin is = 3.21099
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.91192, -0.00000) ( 0.00007, -0.00000) ( -0.01216, -0.00000) ( 0.00007, 0.00000) ( 0.00000, 0.00032) (
( 0.00007, 0.00000) ( 0.91335, -0.00000) ( 0.02260, 0.00016) ( -0.00054, -0.00001) ( -0.00602, 0.00008) (
( -0.01216, 0.00000) ( 0.02260, -0.00016) ( 0.16430, -0.00000) ( 0.02260, 0.00016) ( 0.00000, -0.00012) (
( 0.00007, -0.00000) ( -0.00054, 0.00001) ( 0.02260, -0.00016) ( 0.91335, 0.00000) ( 0.00602, 0.00008) (
( 0.00000, -0.00032) ( -0.00602, -0.00008) ( 0.00000, 0.00012) ( 0.00602, -0.00008) ( 0.30807, -0.00000) (
Occupation matrix for component dwn-dwn
( 0.91506, 0.00000) ( -0.00025, -0.00000) ( 0.00064, -0.00000) ( -0.00025, 0.00000) ( 0.00000, 0.00000) (
( -0.00025, 0.00000) ( 0.91682, 0.00000) ( 0.00071, 0.00000) ( 0.00008, 0.00000) ( -0.00021, 0.00000) (
( 0.00064, 0.00000) ( 0.00071, -0.00000) ( 0.93658, 0.00000) ( 0.00071, 0.00000) ( 0.00000, 0.00000) (
( -0.00025, -0.00000) ( 0.00008, -0.00000) ( 0.00071, -0.00000) ( 0.91682, -0.00000) ( 0.00021, 0.00000) (
( 0.00000, -0.00000) ( -0.00021, -0.00000) ( 0.00000, -0.00000) ( 0.00021, -0.00000) ( 0.92481, 0.00000) (
Occupation matrix for component up-dwn
( 0.00000, -0.00000) ( -0.00001, -0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00001) ( 0.00000, 0.00000) (
( -0.00001, 0.00000) ( 0.00001, -0.00000) ( -0.00000, 0.00000) ( 0.00000, -0.00001) ( -0.00001, -0.00000) (
( 0.00014, -0.00014) ( -0.00046, 0.00006) ( 0.00008, -0.00008) ( -0.00006, 0.00046) ( 0.00027, 0.00027) (
( -0.00000, 0.00001) ( 0.00001, -0.00000) ( -0.00000, 0.00000) ( 0.00000, -0.00001) ( -0.00000, -0.00001) (
( -0.00037, -0.00037) ( -0.00013, -0.00006) ( 0.00017, 0.00017) ( -0.00006, -0.00013) ( -0.00048, 0.00048) (
Occupation matrix for component dwn-up
( 0.00000, 0.00000) ( -0.00001, -0.00000) ( 0.00014, 0.00014) ( -0.00000, -0.00001) ( -0.00037, 0.00037) (
( -0.00001, 0.00000) ( 0.00001, 0.00000) ( -0.00046, -0.00006) ( 0.00001, 0.00000) ( -0.00013, 0.00006) (
( 0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.00008, 0.00008) ( -0.00000, -0.00000) ( 0.00017, -0.00017) (
( 0.00000, -0.00001) ( 0.00000, 0.00001) ( -0.00006, -0.00046) ( 0.00000, 0.00001) ( -0.00006, 0.00013) (
( 0.00000, -0.00000) ( -0.00001, 0.00000) ( 0.00027, -0.00027) ( -0.00000, 0.00001) ( -0.00048, -0.00048) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.60967, -0.00000) ( 0.00300, 0.00300) ( 0.00000, -0.00851) ( -0.00301, 0.00301) ( -0.30193, -0.00000) (
( 0.00300, -0.00300) ( 0.91336, -0.00000) ( 0.01587, 0.01587) ( 0.00000, 0.00054) ( 0.00293, -0.00293) (
( 0.00000, 0.00851) ( 0.01587, -0.01587) ( 0.16430, 0.00000) ( -0.01609, -0.01609) ( -0.00000, -0.00868) (
( -0.00301, -0.00301) ( 0.00000, -0.00054) ( -0.01609, 0.01609) ( 0.91334, -0.00000) ( -0.00308, -0.00308) (
( -0.30193, -0.00000) ( 0.00293, 0.00293) ( -0.00000, 0.00868) ( -0.00308, 0.00308) ( 0.61032, -0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.91994, 0.00000) ( -0.00002, -0.00002) ( 0.00000, 0.00045) ( -0.00023, 0.00023) ( 0.00487, 0.00000) (
( -0.00002, 0.00002) ( 0.91682, -0.00000) ( 0.00050, 0.00050) ( 0.00000, -0.00008) ( 0.00023, -0.00023) (
( 0.00000, -0.00045) ( 0.00050, -0.00050) ( 0.93658, 0.00000) ( -0.00050, -0.00050) ( -0.00000, 0.00045) (
( -0.00023, -0.00023) ( 0.00000, 0.00008) ( -0.00050, 0.00050) ( 0.91682, -0.00000) ( 0.00002, 0.00002) (
( 0.00487, 0.00000) ( 0.00023, 0.00023) ( -0.00000, -0.00045) ( 0.00002, -0.00002) ( 0.91994, 0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( -0.00043, 0.00043) ( -0.00007, 0.00000) ( 0.00012, 0.00012) ( 0.00000, 0.00013) ( -0.00006, 0.00006) (
( 0.00000, -0.00001) ( 0.00001, -0.00001) ( -0.00001, 0.00000) ( -0.00000, -0.00000) ( -0.00000, -0.00001) (
( 0.00009, 0.00009) ( 0.00000, 0.00064) ( 0.00008, -0.00008) ( 0.00009, 0.00000) ( 0.00029, 0.00029) (
( -0.00000, 0.00000) ( 0.00001, 0.00001) ( 0.00000, -0.00000) ( 0.00000, -0.00000) ( 0.00001, 0.00000) (
( -0.00042, 0.00042) ( -0.00005, 0.00000) ( 0.00012, 0.00012) ( 0.00000, 0.00013) ( -0.00005, 0.00005) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( -0.00043, -0.00043) ( 0.00000, 0.00001) ( 0.00009, -0.00009) ( -0.00000, 0.00000) ( -0.00042, -0.00042) (
( -0.00007, 0.00000) ( 0.00001, 0.00001) ( 0.00000, -0.00064) ( 0.00001, -0.00001) ( -0.00005, 0.00000) (
( 0.00012, -0.00012) ( -0.00001, 0.00000) ( 0.00008, 0.00008) ( 0.00000, 0.00000) ( 0.00012, -0.00012) (
( 0.00000, -0.00013) ( -0.00000, 0.00000) ( 0.00009, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00013) (
( -0.00006, -0.00006) ( 0.00000, 0.00001) ( 0.00029, -0.00029) ( 0.00001, 0.00000) ( -0.00005, -0.00005) (
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.144E-07; max= 11.823E-06
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
-0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.250000000000
0.500000000000 0.500000000000 0.750000000000
rms dE/dt= 4.7283E-05; max dE/dt= 6.4758E-05; dE/dt below (all hartree)
1 0.000064757866 -0.000064757866 0.000000000000
2 0.000064757866 -0.000064757866 0.000000000000
3 -0.000050135462 0.000050135462 0.000000000000
4 -0.000050135462 0.000050135462 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.09554174601640 2.09554174601640 -0.00000000000000
3 2.09554174601640 2.09554174601640 2.09554174601640
4 4.19108349203280 4.19108349203280 2.09554174601640
cartesian forces (hartree/bohr) at end:
1 0.00001450673341 -0.00001450673341 -0.00000000000000
2 0.00001450673341 -0.00001450673341 -0.00000000000000
3 -0.00001450673341 0.00001450673341 0.00000000000000
4 -0.00001450673341 0.00001450673341 0.00000000000000
frms,max,avg= 1.1844698E-05 1.4506733E-05 1.846E-06 -1.846E-06 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00074596616188 -0.00074596616188 -0.00000000000000
2 0.00074596616188 -0.00074596616188 -0.00000000000000
3 -0.00074596616188 0.00074596616188 0.00000000000000
4 -0.00074596616188 0.00074596616188 0.00000000000000
frms,max,avg= 6.0907882E-04 7.4596616E-04 9.494E-05 -9.494E-05 0.000E+00 e/A
length scales= 7.920000000000 7.920000000000 7.920000000000 bohr
= 4.191083492033 4.191083492033 4.191083492033 angstroms
Fermi (or HOMO) energy (hartree) = 0.19204 Average Vxc (hartree)= -0.52223
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 60, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-3.63443 -3.63443 -3.57891 -3.57891 -2.23366 -2.23366 -2.22666 -2.22666
-2.21893 -2.21893 -2.17569 -2.17569 -2.17492 -2.17492 -2.16619 -2.16619
-0.50353 -0.50353 -0.47111 -0.47111 -0.10621 -0.10621 -0.07798 -0.07798
-0.05394 -0.05394 -0.04456 -0.04456 -0.02947 -0.02947 -0.02427 -0.02427
-0.01385 -0.01385 0.01425 0.01425 0.05637 0.05637 0.07850 0.07850
0.08478 0.08478 0.10627 0.10627 0.13518 0.13518 0.14304 0.14304
0.25520 0.25520 0.25835 0.25835 0.41462 0.41462 0.60188 0.60188
0.63062 0.63062 0.71616 0.71616
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 6, }
comment : Components of total free energy in Hartree
kinetic : 4.50752419219746E+01
hartree : 5.41204118521106E+01
xc : -3.19485348893436E+01
Ewald energy : -2.38122809319194E+02
psp_core : 2.14477051759375E+01
local_psp : -1.48782280223987E+02
spherical_terms : -7.22961672344529E+01
internal : -3.70506432716955E+02
'-kT*entropy' : -1.05591441205342E-07
total_energy : -3.70506432822546E+02
total_energy_eV : -1.00819927661336E+04
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.23007790770626E+01
Ewald energy : -2.38122809319194E+02
psp_core : 2.14477051759375E+01
xc_dc : -4.41280080821088E+01
spherical_terms : -6.74149647600294E+01
internal : -3.70518856062457E+02
'-kT*entropy' : -1.05591441205342E-07
total_energy_dc : -3.70518856168049E+02
total_energy_dc_eV : -1.00823308225569E+04
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.62769069E-02 sigma(3 2)= -1.31025463E-04
sigma(2 2)= 2.62769069E-02 sigma(3 1)= -1.31025463E-04
sigma(3 3)= 2.63472838E-02 sigma(2 1)= 6.60775044E-05
-Cartesian components of stress tensor (GPa) [Pressure= -7.7378E+02 GPa]
- sigma(1 1)= 7.73093161E+02 sigma(3 2)= -3.85490155E+00
- sigma(2 2)= 7.73093161E+02 sigma(3 1)= -3.85490155E+00
- sigma(3 3)= 7.75163720E+02 sigma(2 1)= 1.94406697E+00
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 4, nkpt: 4, mband: 60, nsppol: 1, nspinor: 2, nspden: 4, mpw: 277, }
cutoff_energies: {ecut: 8.0, pawecutdg: 10.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.50000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.9600000 3.9600000 G(1)= -0.1262626 0.1262626 0.1262626
R(2)= 3.9600000 0.0000000 3.9600000 G(2)= 0.1262626 -0.1262626 0.1262626
R(3)= 7.9200000 7.9200000 0.0000000 G(3)= 0.0631313 0.0631313 -0.0631313
Unit cell volume ucvol= 2.4839654E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 30
ecut(hartree)= 8.000 => boxcut(ratio)= 2.10597
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00699
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 270.500 270.474
******************************************
DFT+U Method used: FLL
Magnetic DC : option_interaction = 3
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 7, }
solver: {iscf: 17, nstep: 16, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -366.63117635303 -3.666E+02 8.899E+00 1.138E+01 2.202E-02 2.202E-02
ETOT 2 -371.31444690719 -4.683E+00 1.143E-02 1.067E+01 3.128E-02 9.260E-03
ETOT 3 -371.13433323681 1.801E-01 4.140E-03 4.747E+00 2.627E-03 6.633E-03
ETOT 4 -370.53929608297 5.950E-01 6.754E-03 1.101E+00 6.229E-03 4.047E-04
ETOT 5 -370.54065009769 -1.354E-03 1.036E-02 5.697E-01 9.520E-04 5.474E-04
ETOT 6 -370.51980237448 2.085E-02 4.250E-03 7.471E-03 2.504E-04 2.969E-04
ETOT 7 -370.52133299083 -1.531E-03 2.744E-04 4.211E-02 3.114E-04 1.446E-05
ETOT 8 -370.52047427962 8.587E-04 1.645E-04 1.066E-02 9.190E-05 7.744E-05
ETOT 9 -370.52033774280 1.365E-04 1.227E-04 3.582E-03 6.597E-05 1.147E-05
ETOT 10 -370.52031988245 1.786E-05 8.102E-06 9.949E-04 1.912E-05 7.651E-06
ETOT 11 -370.52032019098 -3.085E-07 6.124E-07 4.364E-04 2.974E-07 7.354E-06
ETOT 12 -370.52032800412 -7.813E-06 4.899E-06 1.181E-05 5.136E-06 2.219E-06
ETOT 13 -370.52033287934 -4.875E-06 4.112E-07 6.851E-06 1.716E-06 5.027E-07
ETOT 14 -370.52034143573 -8.556E-06 3.761E-06 3.259E-05 2.942E-06 2.439E-06
ETOT 15 -370.52034275546 -1.320E-06 1.119E-06 1.870E-06 1.680E-06 7.585E-07
ETOT 16 -370.52034339760 -6.421E-07 2.023E-07 7.571E-07 1.134E-06 3.759E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.65927373E-02 sigma(3 2)= -1.33088208E-04
sigma(2 2)= 2.65927373E-02 sigma(3 1)= -1.33088208E-04
sigma(3 3)= 2.66661240E-02 sigma(2 1)= 6.34954882E-05
scprqt: WARNING -
nstep= 16 was not enough SCF cycles to converge;
density residual= 7.571E-07 exceeds tolvrs= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 7, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.9600000, 3.9600000, ]
- [ 3.9600000, 0.0000000, 3.9600000, ]
- [ 7.9200000, 7.9200000, 0.0000000, ]
lattice_lengths: [ 5.60029, 5.60029, 11.20057, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.4839654E+02
convergence: {deltae: -6.421E-07, res2: 7.571E-07, residm: 2.023E-07, diffor: 1.134E-06, }
etotal : -3.70520343E+02
entropy : 0.00000000E+00
fermie : 1.92731681E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.65927373E-02, 6.34954882E-05, -1.33088208E-04, ]
- [ 6.34954882E-05, 2.65927373E-02, -1.33088208E-04, ]
- [ -1.33088208E-04, -1.33088208E-04, 2.66661240E-02, ]
pressure_GPa: -7.8310E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
- [ -2.7711E-17, 2.7711E-17, 5.0000E-01, Ni]
- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, O]
- [ 5.0000E-01, 5.0000E-01, 7.5000E-01, O]
cartesian_forces: # hartree/bohr
- [ 3.75873580E-07, -3.75873580E-07, -3.87721098E-23, ]
- [ 3.75873580E-07, -3.75873580E-07, -3.82373668E-23, ]
- [ -3.75873580E-07, 3.75873580E-07, 3.86384241E-23, ]
- [ -3.75873580E-07, 3.75873580E-07, 3.83710526E-23, ]
force_length_stats: {min: 5.31565515E-07, max: 5.31565515E-07, mean: 5.31565515E-07, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.30000 17.096541 0.002580 0.002580 1.345682
2 2.30000 17.096541 -0.002580 -0.002580 -1.345682
3 1.21105 3.462356 0.000000 -0.000000 -0.000000
4 1.21105 3.462355 -0.000000 0.000000 -0.000000
---------------------------------------------------------------------
Total magnetization (spheres) 0.000000 0.000000 -0.000000
Total magnetization (exact) 0.000000 -0.000000 0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 21.855448897491129
Compensation charge over fine fft grid = 21.857062613209330
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
-2.96297 -0.99042 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00092 0.00150 -0.00610 0.00150 ...
-0.99042 -0.57584 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00027 0.00043 -0.00179 0.00043 ...
-0.00000 -0.00000 -2.40923 0.00136 0.00083 -0.54161 0.00033 0.00020 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00136 -2.41873 0.00136 0.00033 -0.54393 0.00033 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00083 0.00136 -2.40923 0.00020 0.00033 -0.54161 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.54161 0.00033 0.00020 -0.32679 0.00009 0.00005 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00033 -0.54393 0.00033 0.00009 -0.32746 0.00009 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00020 0.00033 -0.54161 0.00005 0.00009 -0.32679 0.00000 0.00000 -0.00000 0.00000 ...
0.00092 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.55752 0.00108 -0.00163 0.00108 ...
0.00150 0.00043 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00108 -0.56362 0.00221 0.00049 ...
-0.00610 -0.00179 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00163 0.00221 -0.61921 0.00221 ...
0.00150 0.00043 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00108 0.00049 0.00221 -0.56362 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.02562 -0.00000 -0.00000 -0.00357 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.02562 0.00000 -0.00000 0.00357 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00357 -0.00000 -0.00000 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00357 0.00000 0.00000 0.00050 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00143 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00143 -0.00001 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component dwn-dwn
=== REAL PART:
-2.93240 -0.97770 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00044 0.00078 -0.00294 0.00078 ...
-0.97770 -0.57561 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00012 0.00023 -0.00098 0.00023 ...
-0.00000 -0.00000 -2.36962 0.00073 0.00041 -0.53032 0.00018 0.00010 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00073 -2.37432 0.00073 0.00018 -0.53151 0.00018 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00041 0.00073 -2.36962 0.00010 0.00018 -0.53032 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.53032 0.00018 0.00010 -0.32496 0.00004 0.00002 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00018 -0.53151 0.00018 0.00004 -0.32537 0.00004 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 0.00000 0.00010 0.00018 -0.53032 0.00002 0.00004 -0.32496 -0.00000 0.00000 -0.00000 0.00000 ...
0.00044 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.54662 0.00119 0.00280 0.00119 ...
0.00078 0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00119 -0.55563 -0.00764 0.00105 ...
-0.00294 -0.00098 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00280 -0.00764 -0.33822 -0.00764 ...
0.00078 0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00119 0.00105 -0.00764 -0.55563 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.02562 -0.00000 -0.00000 0.00357 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.02562 0.00000 -0.00000 -0.00357 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00357 -0.00000 -0.00000 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00357 0.00000 0.00000 -0.00050 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00007 -0.00000 -0.00007 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00000 -0.00030 0.00266 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 -0.00000 -0.00030 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00266 0.00030 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component up-dwn
=== REAL PART:
-0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 ...
-0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 ...
0.00000 0.00000 -0.00003 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.02563 0.00000 -0.00001 0.00358 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.02561 -0.00004 -0.00000 -0.00357 -0.00001 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00358 0.00000 -0.00000 0.00051 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00357 -0.00001 -0.00000 -0.00050 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00225 -0.00002 0.00019 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00237 -0.00003 -0.00000 -0.00043 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 0.00002 0.00016 0.01515 ...
0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00256 -0.00044 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 ...
0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 ...
0.00000 0.00000 0.00004 0.02561 0.00000 0.00001 0.00357 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.02563 0.00004 -0.00000 -0.00358 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00003 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00357 0.00000 0.00000 0.00050 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00358 0.00001 -0.00000 -0.00051 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00019 0.00002 0.00225 ...
-0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00044 0.00256 0.00003 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00015 -0.01515 -0.00016 -0.00002 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00237 0.00043 0.00000 0.00003 ...
... only 12 components have been written...
Atom # 1 - Component dwn-up
=== REAL PART:
-0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 ...
-0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 ...
0.00000 0.00000 -0.00003 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00004 -0.02561 0.00000 -0.00001 -0.00357 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.02563 -0.00004 -0.00000 0.00358 -0.00001 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 -0.00357 0.00000 -0.00000 -0.00050 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00358 -0.00001 -0.00000 0.00051 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00237 -0.00015 0.00003 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00225 -0.00003 0.00002 -0.00003 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00016 -0.00256 ...
0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00043 0.01515 -0.00044 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00003 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 ...
-0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00004 0.02563 -0.00000 -0.00001 0.00358 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.02561 -0.00004 0.00000 -0.00357 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00001 0.00358 -0.00000 -0.00000 0.00051 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00357 -0.00001 0.00000 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00015 0.00237 ...
0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00019 -0.00044 0.01515 -0.00043 ...
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00256 0.00016 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00225 -0.00003 0.00002 -0.00003 ...
... only 12 components have been written...
Atom # 4 - Component up-up
=== REAL PART:
0.64926 1.09371 0.00024 -0.00026 0.00024 0.00037 -0.00039 0.00037 0.00000 0.00001 -0.00006 0.00001 ...
1.09371 1.83934 0.00038 -0.00040 0.00038 0.00059 -0.00062 0.00059 -0.00000 0.00002 -0.00009 0.00002 ...
0.00024 0.00038 -0.31657 -0.00006 0.00002 -0.36635 -0.00008 0.00003 -0.00013 0.00014 0.00006 -0.00000 ...
-0.00026 -0.00040 -0.00006 -0.31616 -0.00006 -0.00008 -0.36578 -0.00008 -0.00000 -0.00014 0.00012 -0.00014 ...
0.00024 0.00038 0.00002 -0.00006 -0.31657 0.00003 -0.00008 -0.36635 -0.00013 -0.00000 0.00006 0.00014 ...
0.00037 0.00059 -0.36635 -0.00008 0.00003 -0.39188 -0.00011 0.00004 -0.00019 0.00020 0.00008 -0.00000 ...
-0.00039 -0.00062 -0.00008 -0.36578 -0.00008 -0.00011 -0.39107 -0.00011 -0.00000 -0.00019 0.00017 -0.00019 ...
0.00037 0.00059 0.00003 -0.00008 -0.36635 0.00004 -0.00011 -0.39188 -0.00019 -0.00000 0.00008 0.00020 ...
0.00000 -0.00000 -0.00013 -0.00000 -0.00013 -0.00019 -0.00000 -0.00019 -0.01804 -0.00001 -0.00000 -0.00001 ...
0.00001 0.00002 0.00014 -0.00014 -0.00000 0.00020 -0.00019 -0.00000 -0.00001 -0.01800 -0.00000 0.00000 ...
-0.00006 -0.00009 0.00006 0.00012 0.00006 0.00008 0.00017 0.00008 -0.00000 -0.00000 -0.01811 -0.00000 ...
0.00001 0.00002 -0.00000 -0.00014 0.00014 -0.00000 -0.00019 0.00020 -0.00001 0.00000 -0.00000 -0.01800 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00044 -0.00000 -0.00000 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00044 0.00000 -0.00000 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00064 -0.00000 -0.00000 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00064 0.00000 0.00000 0.00092 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component dwn-dwn
=== REAL PART:
0.64926 1.09371 -0.00024 0.00026 -0.00024 -0.00037 0.00039 -0.00037 0.00000 0.00001 -0.00006 0.00001 ...
1.09371 1.83934 -0.00038 0.00040 -0.00038 -0.00059 0.00062 -0.00059 -0.00000 0.00002 -0.00009 0.00002 ...
-0.00024 -0.00038 -0.31657 -0.00006 0.00002 -0.36635 -0.00008 0.00003 0.00013 -0.00014 -0.00006 0.00000 ...
0.00026 0.00040 -0.00006 -0.31616 -0.00006 -0.00008 -0.36578 -0.00008 0.00000 0.00014 -0.00012 0.00014 ...
-0.00024 -0.00038 0.00002 -0.00006 -0.31657 0.00003 -0.00008 -0.36635 0.00013 0.00000 -0.00006 -0.00014 ...
-0.00037 -0.00059 -0.36635 -0.00008 0.00003 -0.39188 -0.00011 0.00004 0.00019 -0.00020 -0.00008 0.00000 ...
0.00039 0.00062 -0.00008 -0.36578 -0.00008 -0.00011 -0.39107 -0.00011 0.00000 0.00019 -0.00017 0.00019 ...
-0.00037 -0.00059 0.00003 -0.00008 -0.36635 0.00004 -0.00011 -0.39188 0.00019 0.00000 -0.00008 -0.00020 ...
0.00000 -0.00000 0.00013 0.00000 0.00013 0.00019 0.00000 0.00019 -0.01804 -0.00001 -0.00000 -0.00001 ...
0.00001 0.00002 -0.00014 0.00014 0.00000 -0.00020 0.00019 0.00000 -0.00001 -0.01800 -0.00000 0.00000 ...
-0.00006 -0.00009 -0.00006 -0.00012 -0.00006 -0.00008 -0.00017 -0.00008 -0.00000 -0.00000 -0.01811 -0.00000 ...
0.00001 0.00002 0.00000 0.00014 -0.00014 0.00000 0.00019 -0.00020 -0.00001 0.00000 -0.00000 -0.01800 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00044 -0.00000 -0.00000 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00044 0.00000 -0.00000 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00064 -0.00000 -0.00000 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00064 0.00000 0.00000 -0.00092 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component up-dwn
=== REAL PART:
0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 ...
-0.00001 -0.00001 0.00000 -0.00000 0.00044 0.00000 -0.00000 0.00064 -0.00000 -0.00000 0.00000 0.00000 ...
-0.00001 -0.00002 -0.00000 -0.00044 0.00000 -0.00000 -0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 ...
-0.00001 -0.00002 0.00000 -0.00000 0.00064 0.00000 -0.00000 0.00092 -0.00000 -0.00000 0.00001 0.00001 ...
-0.00002 -0.00003 -0.00000 -0.00064 0.00000 -0.00000 -0.00092 0.00000 -0.00000 -0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00003 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00003 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 0.00000 0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 ...
0.00001 0.00002 0.00000 0.00044 -0.00000 0.00000 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00001 0.00001 -0.00044 -0.00000 0.00000 -0.00064 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 ...
0.00002 0.00003 0.00000 0.00064 -0.00000 0.00000 0.00092 -0.00000 0.00000 -0.00000 0.00001 0.00000 ...
0.00001 0.00002 -0.00064 -0.00000 0.00000 -0.00092 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 ...
-0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 ...
0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00003 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component dwn-up
=== REAL PART:
0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 ...
-0.00001 -0.00001 0.00000 -0.00000 -0.00044 0.00000 -0.00000 -0.00064 -0.00000 -0.00000 0.00000 0.00000 ...
-0.00001 -0.00002 -0.00000 0.00044 0.00000 -0.00000 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 ...
-0.00001 -0.00002 0.00000 -0.00000 -0.00064 0.00000 -0.00000 -0.00092 -0.00000 -0.00000 0.00001 0.00001 ...
-0.00002 -0.00003 -0.00000 0.00064 0.00000 -0.00000 0.00092 0.00000 -0.00000 -0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00003 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00003 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00001 -0.00002 -0.00000 0.00044 0.00000 -0.00000 0.00064 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00001 -0.00001 -0.00044 0.00000 -0.00000 -0.00064 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 ...
-0.00002 -0.00003 -0.00000 0.00064 0.00000 -0.00000 0.00092 0.00000 -0.00000 0.00000 -0.00001 -0.00000 ...
-0.00001 -0.00002 -0.00064 0.00000 -0.00000 -0.00092 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 ...
0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00002 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00003 0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00003 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
=== REAL PART:
2.01381 -0.08146 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00260 -0.00356 -0.00380 -0.00356 ...
-0.08146 0.32778 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00573 0.00742 0.01089 0.00742 ...
0.00000 -0.00000 1.71161 0.00156 0.00023 0.41909 -0.00144 0.00017 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00156 1.70997 0.00156 -0.00174 0.41935 -0.00174 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00023 0.00156 1.71161 0.00017 -0.00144 0.41909 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 0.41909 -0.00174 0.00017 0.28612 -0.00492 -0.00363 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00144 0.41935 -0.00144 -0.00492 0.30046 -0.00492 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00017 -0.00174 0.41909 -0.00363 -0.00492 0.28612 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00260 0.00573 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 1.90153 -0.00008 -0.01215 -0.00008 ...
-0.00356 0.00742 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00008 1.90338 0.03042 -0.00089 ...
-0.00380 0.01089 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.01215 0.03042 1.15585 0.03042 ...
-0.00356 0.00742 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00008 -0.00089 0.03042 1.90338 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00002 ...
0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00007 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00024 0.00000 -0.00024 ...
-0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00024 0.00000 -0.00113 0.00214 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00113 -0.00000 -0.00113 ...
0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00024 -0.00214 0.00113 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component magn (x)
=== REAL PART:
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00006 -0.00037 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00006 0.00007 0.00092 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00008 -0.00003 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00001 0.00000 -0.00008 -0.00003 -0.00004 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00001 0.00008 -0.00003 0.00002 -0.00002 0.00010 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00005 -0.00074 0.00055 -0.00075 ...
-0.00003 0.00006 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00074 0.00013 -0.00007 0.00153 ...
-0.00006 0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00055 -0.00007 -0.00131 -0.04194 ...
-0.00037 0.00092 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00075 0.00153 -0.04194 0.00293 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00040 0.00005 0.00003 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 0.00100 -0.00005 -0.00006 ...
-0.00000 0.00000 -0.00000 0.00662 0.00002 -0.00006 -0.00889 -0.00005 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -0.00662 -0.00000 -0.00001 0.00902 0.00006 0.00002 -0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00006 -0.00902 0.00000 0.00000 -0.00402 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00889 -0.00006 -0.00000 0.00402 -0.00000 0.00003 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00005 -0.00002 -0.00000 0.00002 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00002 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00070 -0.00059 0.00016 ...
0.00040 -0.00100 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00070 -0.00000 0.04285 -0.00166 ...
-0.00005 0.00005 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00059 -0.04285 -0.00000 -0.00015 ...
-0.00003 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00016 0.00166 0.00015 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component magn (y)
=== REAL PART:
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00037 -0.00006 -0.00003 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00004 0.00092 0.00007 0.00006 ...
-0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00003 -0.00008 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00003 0.00008 -0.00001 0.00010 -0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 -0.00008 0.00000 0.00001 -0.00002 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00001 -0.00004 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00005 -0.00075 0.00055 -0.00074 ...
-0.00037 0.00092 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00075 0.00293 -0.04194 0.00153 ...
-0.00006 0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00055 -0.04194 -0.00131 -0.00007 ...
-0.00003 0.00006 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00074 0.00153 -0.00007 0.00013 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00003 -0.00005 0.00040 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00006 0.00005 -0.00100 ...
-0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00001 0.00000 0.00662 -0.00002 -0.00006 -0.00902 -0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00002 -0.00662 0.00000 0.00005 0.00889 0.00006 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00002 -0.00005 0.00000 0.00003 -0.00002 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00006 -0.00889 -0.00003 0.00000 -0.00402 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 0.00902 -0.00006 0.00002 0.00402 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00002 0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00016 0.00059 0.00070 ...
0.00003 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00016 0.00000 -0.00015 -0.00166 ...
0.00005 -0.00005 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00059 0.00015 0.00000 0.04285 ...
-0.00040 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00070 0.00166 -0.04285 0.00000 ...
... only 12 components have been written...
Atom # 1 - Component magn (z)
=== REAL PART:
-0.00021 0.00236 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00042 -0.00033 0.00583 -0.00033 ...
0.00236 -0.01044 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00105 0.00080 -0.01476 0.00080 ...
0.00000 -0.00000 0.00161 0.00076 0.00059 -0.00109 -0.00193 -0.00143 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00076 0.00142 0.00076 -0.00177 -0.00001 -0.00177 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00059 0.00076 0.00161 -0.00143 -0.00193 -0.00109 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00109 -0.00177 -0.00143 -0.00695 0.00449 0.00350 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00193 -0.00001 -0.00193 0.00449 -0.01135 0.00449 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -0.00143 -0.00177 -0.00109 0.00350 0.00449 -0.00695 -0.00000 0.00000 -0.00000 0.00000 ...
0.00042 -0.00105 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00503 -0.00040 0.01346 -0.00040 ...
-0.00033 0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00040 0.00166 -0.02912 0.00109 ...
0.00583 -0.01476 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.01346 -0.02912 0.79485 -0.02912 ...
-0.00033 0.00080 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00040 0.00109 -0.02912 0.00166 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00000 -0.00003 ...
0.00000 -0.00000 0.00000 -0.00002 -0.00664 0.00003 0.00004 0.00893 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.00002 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00664 0.00002 -0.00000 -0.00893 -0.00004 -0.00003 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00003 -0.00001 0.00893 -0.00000 0.00005 0.00430 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00004 0.00000 0.00004 -0.00005 -0.00000 0.00005 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00893 0.00001 0.00003 -0.00430 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 -0.00000 0.00020 ...
0.00001 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00020 0.00000 0.00119 0.00098 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00119 -0.00000 0.00119 ...
-0.00001 0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00098 -0.00119 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component dens (n)
=== REAL PART:
2.50286 -0.24510 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.04559 -0.00720 0.03404 -0.00720 ...
-0.24510 0.06275 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.01297 0.00260 -0.01394 0.00260 ...
-0.00000 0.00000 4.37855 -0.02527 0.01316 -1.48426 0.01156 -0.00599 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02527 4.50763 -0.02527 0.01390 -1.52325 0.01390 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.01316 -0.02527 4.37855 -0.00599 0.01156 -1.48426 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -1.48426 0.01390 -0.00599 0.51840 -0.00740 0.00123 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.01156 -1.52325 0.01156 -0.00740 0.52642 -0.00740 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -0.00599 0.01390 -1.48426 0.00123 -0.00740 0.51840 -0.00000 0.00000 0.00000 0.00000 ...
0.04559 -0.01297 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.25673 0.00860 -0.00776 0.00860 ...
-0.00720 0.00260 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00860 0.39303 0.07660 -0.04556 ...
0.03404 -0.01394 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00776 0.07660 0.75201 0.07660 ...
-0.00720 0.00260 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00860 -0.04556 0.07660 0.39303 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 0.00000 0.00003 -0.00000 -0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00012 -0.00000 0.00012 -0.00005 -0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 ...
-0.00003 0.00012 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00192 -0.00049 -0.00002 0.00061 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00007 -0.00000 -0.00007 ...
0.00003 -0.00012 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00192 -0.00061 0.00002 0.00049 ...
-0.00001 0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 0.00015 0.00015 -0.00009 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00008 -0.00000 0.00008 ...
0.00001 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00041 0.00009 -0.00015 -0.00015 ...
0.00000 -0.00000 -0.00192 0.00000 0.00192 0.00041 0.00000 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 0.00049 -0.00007 0.00061 -0.00015 0.00008 -0.00009 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00002 0.00000 -0.00002 -0.00015 0.00000 0.00015 0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00061 0.00007 -0.00049 0.00009 -0.00008 0.00015 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component magn (x)
=== REAL PART:
-0.00000 0.00000 0.00008 -0.00045 -0.00067 -0.00005 0.00021 0.00028 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00018 0.00133 0.00145 0.00008 -0.00040 -0.00041 -0.00000 0.00000 -0.00000 0.00000 ...
0.00008 -0.00018 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00064 0.00022 0.00020 -0.00008 ...
-0.00045 0.00133 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00016 0.00193 0.00251 0.00234 ...
-0.00067 0.00145 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00005 -0.00033 -0.00682 0.00127 ...
-0.00005 0.00008 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00019 -0.00019 -0.00019 0.00015 ...
0.00021 -0.00040 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00050 -0.00037 -0.00058 ...
0.00028 -0.00041 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00014 -0.00002 0.00175 -0.00035 ...
0.00000 -0.00000 0.00064 -0.00016 -0.00005 -0.00019 0.00003 0.00014 0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00022 0.00193 -0.00033 -0.00019 -0.00050 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00020 0.00251 -0.00682 -0.00019 -0.00037 0.00175 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00008 0.00234 0.00127 0.00015 -0.00058 -0.00035 -0.00000 -0.00000 -0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00020 -0.00030 0.00045 0.00002 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00014 0.00031 -0.00041 -0.00003 ...
0.00000 -0.00000 0.00000 -0.01326 0.00027 0.00007 0.00436 -0.00015 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 0.01326 -0.00000 0.00021 -0.00458 -0.00020 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00027 -0.00021 0.00000 0.00007 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -0.00007 0.00458 -0.00007 0.00000 -0.00157 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00436 0.00020 -0.00003 0.00157 -0.00000 0.00004 -0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 0.00015 0.00007 0.00001 -0.00002 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00020 -0.00014 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00109 -0.00128 ...
0.00030 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00025 0.00000 0.00090 -0.00041 ...
-0.00045 0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00109 -0.00090 0.00000 -0.00049 ...
-0.00002 0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00128 0.00041 0.00049 0.00000 ...
... only 12 components have been written...
Atom # 4 - Component magn (y)
=== REAL PART:
0.00000 -0.00000 -0.00067 -0.00045 0.00008 0.00028 0.00021 -0.00005 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.00145 0.00133 -0.00018 -0.00041 -0.00040 0.00008 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00067 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 0.00127 -0.00682 -0.00033 ...
-0.00045 0.00133 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00016 0.00234 0.00251 0.00193 ...
0.00008 -0.00018 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00064 -0.00008 0.00020 0.00022 ...
0.00028 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00014 -0.00035 0.00175 -0.00002 ...
0.00021 -0.00040 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00058 -0.00037 -0.00050 ...
-0.00005 0.00008 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00019 0.00015 -0.00019 -0.00019 ...
-0.00000 0.00000 -0.00005 -0.00016 0.00064 0.00014 0.00003 -0.00019 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00127 0.00234 -0.00008 -0.00035 -0.00058 0.00015 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -0.00682 0.00251 0.00020 0.00175 -0.00037 -0.00019 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00033 0.00193 0.00022 -0.00002 -0.00050 -0.00019 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00020 -0.00002 -0.00045 0.00030 ...
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00014 0.00003 0.00041 -0.00031 ...
0.00000 -0.00000 -0.00000 0.00021 0.00027 0.00001 -0.00003 -0.00007 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -0.00021 0.00000 -0.01326 0.00007 0.00020 0.00458 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00027 0.01326 -0.00000 0.00015 -0.00436 -0.00007 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -0.00001 -0.00007 -0.00015 -0.00000 0.00004 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00003 -0.00020 0.00436 -0.00004 0.00000 -0.00157 -0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 0.00007 -0.00458 0.00007 -0.00002 0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00020 0.00014 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00128 -0.00109 -0.00025 ...
0.00002 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00128 -0.00000 -0.00049 -0.00041 ...
0.00045 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00109 0.00049 -0.00000 0.00090 ...
-0.00030 0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00025 0.00041 -0.00090 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component magn (z)
=== REAL PART:
-0.00000 0.00000 0.01982 -0.02474 0.01982 -0.00765 0.00909 -0.00765 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.04896 0.05659 -0.04896 0.01098 -0.01340 0.01098 0.00000 0.00000 0.00000 -0.00000 ...
0.01982 -0.04896 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.01793 -0.01589 -0.07093 -0.00538 ...
-0.02474 0.05659 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.01683 -0.02458 -0.21499 -0.02458 ...
0.01982 -0.04896 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.01793 -0.00538 -0.07093 -0.01589 ...
-0.00765 0.01098 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00564 0.00249 0.01247 0.00150 ...
0.00909 -0.01340 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00402 0.00738 0.04330 0.00738 ...
-0.00765 0.01098 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00564 0.00150 0.01247 0.00249 ...
0.00000 0.00000 -0.01793 -0.01683 -0.01793 0.00564 0.00402 0.00564 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -0.01589 -0.02458 -0.00538 0.00249 0.00738 0.00150 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 -0.07093 -0.21499 -0.07093 0.01247 0.04330 0.01247 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00538 -0.02458 -0.01589 0.00150 0.00738 0.00249 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 -0.00000 -0.00013 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00009 -0.00000 0.00009 ...
-0.00000 0.00000 -0.00000 -0.00062 0.00959 -0.00033 0.00029 -0.00286 -0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 0.00062 0.00000 -0.00062 -0.00014 -0.00000 0.00014 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 -0.00959 0.00062 0.00000 0.00286 -0.00029 0.00033 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00033 0.00014 -0.00286 -0.00000 -0.00006 0.00104 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00029 0.00000 0.00029 0.00006 0.00000 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00286 -0.00014 -0.00033 -0.00104 0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 -0.00000 0.00010 ...
-0.00013 0.00009 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00010 0.00000 0.00038 -0.00060 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00038 -0.00000 0.00038 ...
0.00013 -0.00009 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00010 0.00060 -0.00038 -0.00000 ...
... only 12 components have been written...
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Component dens (n)
=== REAL PART:
1.90153 -0.00008 -0.01215 -0.00008 0.00000
-0.00008 1.90338 0.03042 -0.00089 -0.00405
-0.01215 0.03042 1.15585 0.03042 0.00000
-0.00008 -0.00089 0.03042 1.90338 0.00405
0.00000 -0.00405 0.00000 0.00405 1.28922
=== IMAGINARY PART:
0.00000 0.00024 0.00000 -0.00024 0.03184
-0.00024 0.00000 -0.00113 0.00214 0.00008
-0.00000 0.00113 -0.00000 -0.00113 -0.00004
0.00024 -0.00214 0.00113 -0.00000 0.00008
-0.03184 -0.00008 0.00004 -0.00008 -0.00000
Atom # 1 - L=2 ONLY - Component magn (x)
=== REAL PART:
0.00005 -0.00074 0.00055 -0.00075 -0.00009
-0.00074 0.00013 -0.00007 0.00153 0.00004
0.00055 -0.00007 -0.00131 -0.04194 0.00082
-0.00075 0.00153 -0.04194 0.00293 0.01450
-0.00009 0.00004 0.00082 0.01450 0.00075
=== IMAGINARY PART:
0.00000 -0.00070 -0.00059 0.00016 -0.00017
0.00070 -0.00000 0.04285 -0.00166 0.01527
0.00059 -0.04285 -0.00000 -0.00015 -0.00042
-0.00016 0.00166 0.00015 -0.00000 0.00011
0.00017 -0.01527 0.00042 -0.00011 0.00000
Atom # 1 - L=2 ONLY - Component magn (y)
=== REAL PART:
0.00005 -0.00075 0.00055 -0.00074 0.00009
-0.00075 0.00293 -0.04194 0.00153 -0.01450
0.00055 -0.04194 -0.00131 -0.00007 -0.00082
-0.00074 0.00153 -0.00007 0.00013 -0.00004
0.00009 -0.01450 -0.00082 -0.00004 0.00075
=== IMAGINARY PART:
-0.00000 -0.00016 0.00059 0.00070 -0.00017
0.00016 0.00000 -0.00015 -0.00166 0.00011
-0.00059 0.00015 0.00000 0.04285 -0.00042
-0.00070 0.00166 -0.04285 0.00000 0.01527
0.00017 -0.00011 0.00042 -0.01527 -0.00000
Atom # 1 - L=2 ONLY - Component magn (z)
=== REAL PART:
0.00503 -0.00040 0.01346 -0.00040 0.00000
-0.00040 0.00166 -0.02912 0.00109 0.00356
0.01346 -0.02912 0.79485 -0.02912 0.00000
-0.00040 0.00109 -0.02912 0.00166 -0.00356
0.00000 0.00356 0.00000 -0.00356 0.63843
=== IMAGINARY PART:
-0.00000 -0.00020 -0.00000 0.00020 -0.03381
0.00020 0.00000 0.00119 0.00098 -0.00011
0.00000 -0.00119 -0.00000 0.00119 0.00003
-0.00020 -0.00098 -0.00119 -0.00000 -0.00011
0.03381 0.00011 -0.00003 0.00011 -0.00000
Atom # 2 - L=2 ONLY - Component dens (n)
=== REAL PART:
1.90153 -0.00008 -0.01215 -0.00008 0.00000
-0.00008 1.90338 0.03042 -0.00089 -0.00405
-0.01215 0.03042 1.15585 0.03042 0.00000
-0.00008 -0.00089 0.03042 1.90338 0.00405
0.00000 -0.00405 0.00000 0.00405 1.28922
=== IMAGINARY PART:
-0.00000 -0.00024 -0.00000 0.00024 -0.03184
0.00024 -0.00000 0.00113 -0.00214 -0.00008
0.00000 -0.00113 -0.00000 0.00113 0.00004
-0.00024 0.00214 -0.00113 0.00000 -0.00008
0.03184 0.00008 -0.00004 0.00008 0.00000
Atom # 2 - L=2 ONLY - Component magn (x)
=== REAL PART:
-0.00005 0.00074 -0.00055 0.00075 0.00009
0.00074 -0.00013 0.00007 -0.00153 -0.00004
-0.00055 0.00007 0.00131 0.04194 -0.00082
0.00075 -0.00153 0.04194 -0.00293 -0.01450
0.00009 -0.00004 -0.00082 -0.01450 -0.00075
=== IMAGINARY PART:
0.00000 -0.00070 -0.00059 0.00016 -0.00017
0.00070 -0.00000 0.04285 -0.00166 0.01527
0.00059 -0.04285 -0.00000 -0.00015 -0.00042
-0.00016 0.00166 0.00015 -0.00000 0.00011
0.00017 -0.01527 0.00042 -0.00011 0.00000
Atom # 2 - L=2 ONLY - Component magn (y)
=== REAL PART:
-0.00005 0.00075 -0.00055 0.00074 -0.00009
0.00075 -0.00293 0.04194 -0.00153 0.01450
-0.00055 0.04194 0.00131 0.00007 0.00082
0.00074 -0.00153 0.00007 -0.00013 0.00004
-0.00009 0.01450 0.00082 0.00004 -0.00075
=== IMAGINARY PART:
-0.00000 -0.00016 0.00059 0.00070 -0.00017
0.00016 0.00000 -0.00015 -0.00166 0.00011
-0.00059 0.00015 0.00000 0.04285 -0.00042
-0.00070 0.00166 -0.04285 0.00000 0.01527
0.00017 -0.00011 0.00042 -0.01527 -0.00000
Atom # 2 - L=2 ONLY - Component magn (z)
=== REAL PART:
-0.00503 0.00040 -0.01346 0.00040 0.00000
0.00040 -0.00166 0.02912 -0.00109 -0.00356
-0.01346 0.02912 -0.79485 0.02912 0.00000
0.00040 -0.00109 0.02912 -0.00166 0.00356
0.00000 -0.00356 0.00000 0.00356 -0.63843
=== IMAGINARY PART:
-0.00000 -0.00020 -0.00000 0.00020 -0.03381
0.00020 0.00000 0.00119 0.00098 -0.00011
0.00000 -0.00119 -0.00000 0.00119 0.00003
-0.00020 -0.00098 -0.00119 -0.00000 -0.00011
0.03381 0.00011 -0.00003 0.00011 0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
=> On atom 1, for lpawu, local Mag. x is 0.24329363E-02
local Mag. y is 0.24329363E-02
local Mag. z is 0.13849901E+01
norm of Mag. is 0.13849944E+01
(along mag axis) occ. for majority spin is = 4.60902
(along mag axis) occ. for minority spin is = 3.22402
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.91583, 0.00000) ( -0.00023, 0.00002) ( 0.00063, 0.00000) ( -0.00023, -0.00002) ( 0.00000, -0.00095) (
( -0.00023, -0.00002) ( 0.91510, 0.00000) ( 0.00063, 0.00003) ( 0.00010, 0.00150) ( -0.00024, -0.00002) (
( 0.00063, -0.00000) ( 0.00063, -0.00003) ( 0.93703, -0.00000) ( 0.00063, 0.00003) ( 0.00000, -0.00000) (
( -0.00023, 0.00002) ( 0.00010, -0.00150) ( 0.00063, -0.00003) ( 0.91510, -0.00000) ( 0.00024, -0.00002) (
( 0.00000, 0.00095) ( -0.00024, 0.00002) ( 0.00000, 0.00000) ( 0.00024, 0.00002) ( 0.92596, -0.00000) (
Occupation matrix for component dwn-dwn
( 0.91099, 0.00000) ( 0.00016, 0.00021) ( -0.01230, 0.00000) ( 0.00016, -0.00021) ( 0.00000, 0.03154) (
( 0.00016, -0.00021) ( 0.91350, -0.00000) ( 0.02860, -0.00111) ( -0.00095, 0.00056) ( -0.00365, 0.00009) (
( -0.01230, -0.00000) ( 0.02860, 0.00111) ( 0.17341, 0.00000) ( 0.02860, -0.00111) ( 0.00000, -0.00003) (
( 0.00016, 0.00021) ( -0.00095, -0.00056) ( 0.02860, 0.00111) ( 0.91350, 0.00000) ( 0.00365, 0.00009) (
( 0.00000, -0.03154) ( -0.00365, -0.00009) ( 0.00000, 0.00003) ( 0.00365, -0.00009) ( 0.31261, 0.00000) (
Occupation matrix for component up-dwn
( 0.00002, -0.00002) ( -0.00044, 0.00002) ( 0.00055, -0.00055) ( -0.00002, 0.00044) ( -0.00012, -0.00012) (
( -0.00028, 0.00070) ( 0.00006, -0.00141) ( -0.00011, 0.04073) ( -0.00006, -0.00153) ( 0.00007, 0.01430) (
( -0.00002, 0.00002) ( 0.00004, -0.00044) ( -0.00063, 0.00063) ( 0.00044, -0.00004) ( 0.00019, 0.00019) (
( -0.00070, 0.00028) ( 0.00153, 0.00006) ( -0.04073, 0.00011) ( 0.00141, -0.00006) ( 0.01430, 0.00007) (
( 0.00004, 0.00004) ( -0.00003, -0.00037) ( 0.00060, 0.00060) ( -0.00037, -0.00003) ( 0.00036, -0.00036) (
Occupation matrix for component dwn-up
( 0.00002, 0.00002) ( -0.00028, -0.00070) ( -0.00002, -0.00002) ( -0.00070, -0.00028) ( 0.00004, -0.00004) (
( -0.00044, -0.00002) ( 0.00006, 0.00141) ( 0.00004, 0.00044) ( 0.00153, -0.00006) ( -0.00003, 0.00037) (
( 0.00055, 0.00055) ( -0.00011, -0.04073) ( -0.00063, -0.00063) ( -0.04073, -0.00011) ( 0.00060, -0.00060) (
( -0.00002, -0.00044) ( -0.00006, 0.00153) ( 0.00044, 0.00004) ( 0.00141, 0.00006) ( -0.00037, 0.00003) (
( -0.00012, 0.00012) ( 0.00007, -0.01430) ( 0.00019, -0.00019) ( 0.01430, -0.00007) ( 0.00036, 0.00036) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.92184, 0.00000) ( 0.00002, 0.00002) ( -0.00000, 0.00044) ( -0.00024, 0.00024) ( 0.00507, -0.00000) (
( 0.00002, -0.00002) ( 0.91360, 0.00000) ( 0.00042, 0.00042) ( 0.00000, -0.00010) ( 0.00023, -0.00023) (
( -0.00000, -0.00044) ( 0.00042, -0.00042) ( 0.93703, 0.00000) ( -0.00046, -0.00046) ( 0.00000, 0.00044) (
( -0.00024, -0.00024) ( 0.00000, 0.00010) ( -0.00046, 0.00046) ( 0.91660, 0.00000) ( 0.00002, 0.00002) (
( 0.00507, -0.00000) ( 0.00023, 0.00023) ( 0.00000, -0.00044) ( 0.00002, -0.00002) ( 0.91995, 0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.58027, 0.00000) ( 0.00196, 0.00196) ( -0.00000, -0.00867) ( -0.00190, 0.00190) ( -0.29919, -0.00000) (
( 0.00196, -0.00196) ( 0.91295, -0.00000) ( 0.02101, 0.02101) ( 0.00000, 0.00095) ( 0.00160, -0.00160) (
( -0.00000, 0.00867) ( 0.02101, -0.02101) ( 0.17341, 0.00000) ( -0.01944, -0.01944) ( 0.00000, -0.00872) (
( -0.00190, -0.00190) ( 0.00000, -0.00095) ( -0.01944, 0.01944) ( 0.91406, -0.00000) ( -0.00184, -0.00184) (
( -0.29919, -0.00000) ( 0.00160, 0.00160) ( 0.00000, 0.00872) ( -0.00184, 0.00184) ( 0.64334, 0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( 0.00027, -0.00027) ( -0.00081, 0.00000) ( 0.00081, 0.00081) ( 0.00000, 0.00006) ( 0.00021, -0.00021) (
( 0.00000, 0.00077) ( 0.00153, -0.00153) ( -0.05760, 0.00000) ( -0.00141, -0.00141) ( 0.00000, -0.00063) (
( 0.00015, 0.00015) ( 0.00000, -0.00005) ( -0.00063, 0.00063) ( -0.00062, 0.00000) ( 0.00012, 0.00012) (
( -0.01458, 0.00000) ( 0.00006, 0.00006) ( 0.00000, -0.00015) ( -0.00007, 0.00007) ( -0.01402, 0.00000) (
( 0.00013, -0.00013) ( 0.00007, 0.00000) ( 0.00003, 0.00003) ( 0.00000, 0.00001) ( 0.00011, -0.00011) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( 0.00027, 0.00027) ( 0.00000, -0.00077) ( 0.00015, -0.00015) ( -0.01458, 0.00000) ( 0.00013, 0.00013) (
( -0.00081, 0.00000) ( 0.00153, 0.00153) ( 0.00000, 0.00005) ( 0.00006, -0.00006) ( 0.00007, 0.00000) (
( 0.00081, -0.00081) ( -0.05760, 0.00000) ( -0.00063, -0.00063) ( 0.00000, 0.00015) ( 0.00003, -0.00003) (
( 0.00000, -0.00006) ( -0.00141, 0.00141) ( -0.00062, 0.00000) ( -0.00007, -0.00007) ( 0.00000, -0.00001) (
( 0.00021, 0.00021) ( 0.00000, 0.00063) ( 0.00012, -0.00012) ( -0.01402, 0.00000) ( 0.00011, 0.00011) (
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
( 0.921, -0.000) ( 0.005, 0.005) ( -0.000, 0.001) ( 0.000, -0.000) ( 0.001, -0.001) ( -0.003, -0.000) ( 0.007, 0.007) ( 0.000, -0.000) ( 0.000, -0.000) ( -0.005, 0.000) (
( 0.005, -0.005) ( 0.674, 0.000) ( -0.008, -0.008) ( 0.000, -0.005) ( -0.000, 0.005) ( 0.011, -0.011) ( -0.351, -0.000) ( -0.008, -0.008) ( 0.000, -0.002) ( -0.000, 0.000) (
( -0.000, -0.001) ( -0.008, 0.008) ( 0.924, -0.000) ( -0.001, -0.001) ( -0.002, -0.002) ( 0.000, -0.001) ( -0.012, 0.012) ( -0.011, -0.000) ( -0.000, -0.000) ( -0.000, -0.000) (
( 0.000, 0.000) ( 0.000, 0.005) ( -0.001, 0.001) ( 0.709, -0.000) ( -0.261, -0.000) ( 0.001, 0.001) ( 0.000, 0.006) ( -0.001, 0.001) ( -0.118, -0.000) ( 0.000, 0.000) (
( 0.001, 0.001) ( -0.000, -0.005) ( -0.002, 0.002) ( -0.261, -0.000) ( 0.580, 0.000) ( 0.002, 0.002) ( -0.000, -0.007) ( -0.001, 0.001) ( -0.147, -0.000) ( 0.000, 0.000) (
( -0.003, -0.000) ( 0.011, 0.011) ( 0.000, 0.001) ( 0.001, -0.001) ( 0.002, -0.002) ( 0.914, -0.000) ( 0.016, 0.016) ( -0.000, 0.001) ( 0.001, -0.001) ( 0.002, -0.000) (
( 0.007, -0.007) ( -0.351, -0.000) ( -0.012, -0.012) ( 0.000, -0.006) ( -0.000, 0.007) ( 0.016, -0.016) ( 0.413, 0.000) ( -0.010, -0.010) ( 0.000, -0.003) ( 0.000, -0.000) (
( -0.000, 0.000) ( -0.008, 0.008) ( -0.011, -0.000) ( -0.001, -0.001) ( -0.001, -0.001) ( 0.000, -0.001) ( -0.010, 0.010) ( 0.927, -0.000) ( -0.001, -0.001) ( 0.000, 0.000) (
( 0.000, 0.000) ( 0.000, 0.002) ( -0.000, 0.000) ( -0.118, 0.000) ( -0.147, 0.000) ( 0.001, 0.001) ( 0.000, 0.003) ( -0.001, 0.001) ( 0.851, 0.000) ( 0.000, 0.000) (
( -0.005, 0.000) ( -0.000, -0.000) ( -0.000, 0.000) ( 0.000, -0.000) ( 0.000, -0.000) ( 0.002, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, -0.000) ( 0.920, 0.000) (
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
=> On atom 2, for lpawu, local Mag. x is -0.24329363E-02
local Mag. y is -0.24329363E-02
local Mag. z is -0.13849901E+01
norm of Mag. is 0.13849944E+01
(along mag axis) occ. for majority spin is = 4.60902
(along mag axis) occ. for minority spin is = 3.22402
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.91099, -0.00000) ( 0.00016, -0.00021) ( -0.01230, -0.00000) ( 0.00016, 0.00021) ( 0.00000, -0.03154) (
( 0.00016, 0.00021) ( 0.91350, 0.00000) ( 0.02860, 0.00111) ( -0.00095, -0.00056) ( -0.00365, -0.00009) (
( -0.01230, 0.00000) ( 0.02860, -0.00111) ( 0.17341, -0.00000) ( 0.02860, 0.00111) ( 0.00000, 0.00003) (
( 0.00016, -0.00021) ( -0.00095, 0.00056) ( 0.02860, -0.00111) ( 0.91350, -0.00000) ( 0.00365, -0.00009) (
( 0.00000, 0.03154) ( -0.00365, 0.00009) ( 0.00000, -0.00003) ( 0.00365, 0.00009) ( 0.31261, 0.00000) (
Occupation matrix for component dwn-dwn
( 0.91583, 0.00000) ( -0.00023, -0.00002) ( 0.00063, -0.00000) ( -0.00023, 0.00002) ( 0.00000, 0.00095) (
( -0.00023, 0.00002) ( 0.91510, -0.00000) ( 0.00063, -0.00003) ( 0.00010, -0.00150) ( -0.00024, 0.00002) (
( 0.00063, 0.00000) ( 0.00063, 0.00003) ( 0.93703, 0.00000) ( 0.00063, -0.00003) ( 0.00000, 0.00000) (
( -0.00023, -0.00002) ( 0.00010, 0.00150) ( 0.00063, 0.00003) ( 0.91510, 0.00000) ( 0.00024, 0.00002) (
( 0.00000, -0.00095) ( -0.00024, -0.00002) ( 0.00000, -0.00000) ( 0.00024, -0.00002) ( 0.92596, 0.00000) (
Occupation matrix for component up-dwn
( -0.00002, 0.00002) ( 0.00028, -0.00070) ( 0.00002, -0.00002) ( 0.00070, -0.00028) ( -0.00004, -0.00004) (
( 0.00044, -0.00002) ( -0.00006, 0.00141) ( -0.00004, 0.00044) ( -0.00153, -0.00006) ( 0.00003, 0.00037) (
( -0.00055, 0.00055) ( 0.00011, -0.04073) ( 0.00063, -0.00063) ( 0.04073, -0.00011) ( -0.00060, -0.00060) (
( 0.00002, -0.00044) ( 0.00006, 0.00153) ( -0.00044, 0.00004) ( -0.00141, 0.00006) ( 0.00037, 0.00003) (
( 0.00012, 0.00012) ( -0.00007, -0.01430) ( -0.00019, -0.00019) ( -0.01430, -0.00007) ( -0.00036, 0.00036) (
Occupation matrix for component dwn-up
( -0.00002, -0.00002) ( 0.00044, 0.00002) ( -0.00055, -0.00055) ( 0.00002, 0.00044) ( 0.00012, -0.00012) (
( 0.00028, 0.00070) ( -0.00006, -0.00141) ( 0.00011, 0.04073) ( 0.00006, -0.00153) ( -0.00007, 0.01430) (
( 0.00002, 0.00002) ( -0.00004, -0.00044) ( 0.00063, 0.00063) ( -0.00044, -0.00004) ( -0.00019, 0.00019) (
( 0.00070, 0.00028) ( -0.00153, 0.00006) ( 0.04073, 0.00011) ( -0.00141, -0.00006) ( -0.01430, 0.00007) (
( -0.00004, 0.00004) ( 0.00003, -0.00037) ( -0.00060, 0.00060) ( 0.00037, -0.00003) ( -0.00036, -0.00036) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.64334, 0.00000) ( 0.00184, 0.00184) ( 0.00000, -0.00872) ( -0.00160, 0.00160) ( -0.29919, 0.00000) (
( 0.00184, -0.00184) ( 0.91406, 0.00000) ( 0.01944, 0.01944) ( 0.00000, 0.00095) ( 0.00190, -0.00190) (
( 0.00000, 0.00872) ( 0.01944, -0.01944) ( 0.17341, -0.00000) ( -0.02101, -0.02101) ( -0.00000, -0.00867) (
( -0.00160, -0.00160) ( 0.00000, -0.00095) ( -0.02101, 0.02101) ( 0.91295, 0.00000) ( -0.00196, -0.00196) (
( -0.29919, 0.00000) ( 0.00190, 0.00190) ( -0.00000, 0.00867) ( -0.00196, 0.00196) ( 0.58027, 0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.91995, 0.00000) ( -0.00002, -0.00002) ( 0.00000, 0.00044) ( -0.00023, 0.00023) ( 0.00507, 0.00000) (
( -0.00002, 0.00002) ( 0.91660, -0.00000) ( 0.00046, 0.00046) ( 0.00000, -0.00010) ( 0.00024, -0.00024) (
( 0.00000, -0.00044) ( 0.00046, -0.00046) ( 0.93703, 0.00000) ( -0.00042, -0.00042) ( -0.00000, 0.00044) (
( -0.00023, -0.00023) ( 0.00000, 0.00010) ( -0.00042, 0.00042) ( 0.91360, -0.00000) ( -0.00002, -0.00002) (
( 0.00507, 0.00000) ( 0.00024, 0.00024) ( -0.00000, -0.00044) ( -0.00002, 0.00002) ( 0.92184, 0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( -0.00011, 0.00011) ( -0.01402, 0.00000) ( -0.00012, -0.00012) ( 0.00000, -0.00063) ( -0.00021, 0.00021) (
( 0.00000, 0.00001) ( 0.00007, -0.00007) ( -0.00062, 0.00000) ( 0.00141, 0.00141) ( 0.00000, 0.00006) (
( -0.00003, -0.00003) ( 0.00000, -0.00015) ( 0.00063, -0.00063) ( -0.05760, 0.00000) ( -0.00081, -0.00081) (
( 0.00007, 0.00000) ( -0.00006, -0.00006) ( 0.00000, -0.00005) ( -0.00153, 0.00153) ( -0.00081, 0.00000) (
( -0.00013, 0.00013) ( -0.01458, 0.00000) ( -0.00015, -0.00015) ( 0.00000, 0.00077) ( -0.00027, 0.00027) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( -0.00011, -0.00011) ( 0.00000, -0.00001) ( -0.00003, 0.00003) ( 0.00007, 0.00000) ( -0.00013, -0.00013) (
( -0.01402, -0.00000) ( 0.00007, 0.00007) ( 0.00000, 0.00015) ( -0.00006, 0.00006) ( -0.01458, -0.00000) (
( -0.00012, 0.00012) ( -0.00062, 0.00000) ( 0.00063, 0.00063) ( 0.00000, 0.00005) ( -0.00015, 0.00015) (
( 0.00000, 0.00063) ( 0.00141, -0.00141) ( -0.05760, 0.00000) ( -0.00153, -0.00153) ( 0.00000, -0.00077) (
( -0.00021, -0.00021) ( 0.00000, -0.00006) ( -0.00081, 0.00081) ( -0.00081, 0.00000) ( -0.00027, -0.00027) (
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
( 0.709, 0.000) ( 0.001, 0.001) ( 0.000, -0.005) ( -0.000, 0.000) ( 0.000, -0.000) ( 0.118, -0.000) ( -0.001, -0.001) ( -0.000, 0.006) ( 0.001, -0.001) ( 0.261, -0.000) (
( 0.001, -0.001) ( 0.924, 0.000) ( 0.008, 0.008) ( -0.000, 0.001) ( 0.000, -0.000) ( -0.000, 0.000) ( 0.011, -0.000) ( -0.012, -0.012) ( -0.000, -0.001) ( -0.002, 0.002) (
( 0.000, 0.005) ( 0.008, -0.008) ( 0.674, -0.000) ( -0.005, -0.005) ( -0.000, -0.000) ( -0.000, -0.002) ( -0.008, 0.008) ( 0.351, -0.000) ( 0.011, 0.011) ( 0.000, 0.005) (
( -0.000, -0.000) ( -0.000, -0.001) ( -0.005, 0.005) ( 0.921, 0.000) ( 0.005, 0.000) ( 0.000, 0.000) ( -0.000, -0.000) ( 0.007, -0.007) ( 0.003, -0.000) ( 0.001, 0.001) (
( 0.000, 0.000) ( 0.000, 0.000) ( -0.000, 0.000) ( 0.005, 0.000) ( 0.920, 0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( -0.000, 0.000) ( 0.002, 0.000) ( -0.000, -0.000) (
( 0.118, 0.000) ( -0.000, -0.000) ( -0.000, 0.002) ( 0.000, -0.000) ( -0.000, 0.000) ( 0.851, -0.000) ( 0.001, 0.001) ( 0.000, -0.003) ( -0.001, 0.001) ( -0.147, -0.000) (
( -0.001, 0.001) ( 0.011, -0.000) ( -0.008, -0.008) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.001, -0.001) ( 0.927, 0.000) ( 0.010, 0.010) ( 0.000, 0.001) ( 0.001, -0.001) (
( -0.000, -0.006) ( -0.012, 0.012) ( 0.351, -0.000) ( 0.007, 0.007) ( -0.000, -0.000) ( 0.000, 0.003) ( 0.010, -0.010) ( 0.413, -0.000) ( -0.016, -0.016) ( -0.000, -0.007) (
( 0.001, 0.001) ( -0.000, 0.001) ( 0.011, -0.011) ( 0.003, -0.000) ( 0.002, 0.000) ( -0.001, -0.001) ( -0.000, -0.001) ( -0.016, 0.016) ( 0.914, 0.000) ( -0.002, -0.002) (
( 0.261, -0.000) ( -0.002, -0.002) ( 0.000, -0.005) ( 0.001, -0.001) ( -0.000, 0.000) ( -0.147, 0.000) ( 0.001, 0.001) ( -0.000, 0.007) ( -0.002, 0.002) ( 0.580, 0.000) (
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.421E-09; max= 20.232E-08
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
-0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.250000000000
0.500000000000 0.500000000000 0.750000000000
rms dE/dt= 1.2213E-06; max dE/dt= 1.6364E-06; dE/dt below (all hartree)
1 0.000001636396 -0.000001636396 0.000000000000
2 0.000001636396 -0.000001636396 0.000000000000
3 -0.000001340523 0.000001340523 0.000000000000
4 -0.000001340523 0.000001340523 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.09554174601640 2.09554174601640 -0.00000000000000
3 2.09554174601640 2.09554174601640 2.09554174601640
4 4.19108349203280 4.19108349203280 2.09554174601640
cartesian forces (hartree/bohr) at end:
1 0.00000037587358 -0.00000037587358 -0.00000000000000
2 0.00000037587358 -0.00000037587358 -0.00000000000000
3 -0.00000037587358 0.00000037587358 0.00000000000000
4 -0.00000037587358 0.00000037587358 0.00000000000000
frms,max,avg= 3.0689949E-07 3.7587358E-07 3.736E-08 -3.736E-08 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00001932819500 -0.00001932819500 -0.00000000000000
2 0.00001932819500 -0.00001932819500 -0.00000000000000
3 -0.00001932819500 0.00001932819500 0.00000000000000
4 -0.00001932819500 0.00001932819500 0.00000000000000
frms,max,avg= 1.5781405E-05 1.9328195E-05 1.921E-06 -1.921E-06 0.000E+00 e/A
length scales= 7.920000000000 7.920000000000 7.920000000000 bohr
= 4.191083492033 4.191083492033 4.191083492033 angstroms
Fermi (or HOMO) energy (hartree) = 0.19273 Average Vxc (hartree)= -0.52232
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 60, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-3.63888 -3.63888 -3.58283 -3.58283 -2.26544 -2.26544 -2.25384 -2.25384
-2.20354 -2.20354 -2.18068 -2.18068 -2.16515 -2.16515 -2.15051 -2.15051
-0.50210 -0.50210 -0.46958 -0.46958 -0.10867 -0.10867 -0.08229 -0.08229
-0.05560 -0.05560 -0.04766 -0.04766 -0.03494 -0.03494 -0.02551 -0.02551
-0.01639 -0.01639 0.01140 0.01140 0.05545 0.05545 0.07816 0.07816
0.08563 0.08563 0.10679 0.10679 0.13604 0.13604 0.14389 0.14389
0.25387 0.25387 0.25874 0.25874 0.41508 0.41508 0.60217 0.60217
0.63059 0.63059 0.71632 0.71632
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 7, }
comment : Components of total free energy in Hartree
kinetic : 4.50685204386583E+01
hartree : 5.40679442081442E+01
xc : -3.19430834482475E+01
Ewald energy : -2.38122809319194E+02
psp_core : 2.14477051759375E+01
local_psp : -1.48721213068591E+02
spherical_terms : -7.23174653266971E+01
internal : -3.70520401339989E+02
'-kT*entropy' : -1.13432759488485E-07
total_energy : -3.70520401453422E+02
total_energy_eV : -1.00823728719104E+04
...
--- !EnergyTermsDC
iteration_state : {dtset: 7, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.24023244038065E+01
Ewald energy : -2.38122809319194E+02
psp_core : 2.14477051759375E+01
xc_dc : -4.40772753269487E+01
spherical_terms : -6.73656394101556E+01
internal : -3.70520343284167E+02
'-kT*entropy' : -1.13432759488485E-07
total_energy_dc : -3.70520343397600E+02
total_energy_dc_eV : -1.00823712921311E+04
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.65927373E-02 sigma(3 2)= -1.33088208E-04
sigma(2 2)= 2.65927373E-02 sigma(3 1)= -1.33088208E-04
sigma(3 3)= 2.66661240E-02 sigma(2 1)= 6.34954882E-05
-Cartesian components of stress tensor (GPa) [Pressure= -7.8310E+02 GPa]
- sigma(1 1)= 7.82385211E+02 sigma(3 2)= -3.91558961E+00
- sigma(2 2)= 7.82385211E+02 sigma(3 1)= -3.91558961E+00
- sigma(3 3)= 7.84544323E+02 sigma(2 1)= 1.86810144E+00
================================================================================
== DATASET 8 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 8, }
dimensions: {natom: 4, nkpt: 4, mband: 60, nsppol: 1, nspinor: 2, nspden: 1, mpw: 277, }
cutoff_energies: {ecut: 8.0, pawecutdg: 10.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.50000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.9600000 3.9600000 G(1)= -0.1262626 0.1262626 0.1262626
R(2)= 3.9600000 0.0000000 3.9600000 G(2)= 0.1262626 -0.1262626 0.1262626
R(3)= 7.9200000 7.9200000 0.0000000 G(3)= 0.0631313 0.0631313 -0.0631313
Unit cell volume ucvol= 2.4839654E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
ecut(hartree)= 8.000 => boxcut(ratio)= 2.24388
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 10.069997 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00699
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 270.500 270.474
******************************************
DFT+U Method used: FLL
Magnetic DC : option_interaction = 3
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 8, }
solver: {iscf: 17, nstep: 16, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -366.75480151949 -3.668E+02 8.794E+00 2.624E+01 1.644E-31 1.644E-31
ETOT 2 -370.75477802704 -4.000E+00 1.347E-02 1.316E+01 7.970E-29 7.973E-29
ETOT 3 -370.60176343579 1.530E-01 1.523E-02 4.308E+00 1.067E-28 5.433E-29
ETOT 4 -370.50323749383 9.853E-02 2.082E-02 2.035E+00 1.001E-29 5.100E-29
ETOT 5 -370.42552960394 7.771E-02 9.942E-03 3.298E-01 3.400E-29 5.100E-29
ETOT 6 -370.42186052700 3.669E-03 5.119E-04 1.004E-02 5.900E-29 1.013E-29
ETOT 7 -370.42185591268 4.614E-06 4.218E-05 3.946E-03 1.225E-29 4.250E-30
ETOT 8 -370.42237031885 -5.144E-04 4.482E-05 3.471E-03 5.179E-30 9.296E-31
ETOT 9 -370.42319651099 -8.262E-04 3.635E-05 8.890E-05 1.096E-30 6.972E-31
ETOT 10 -370.42187321925 1.323E-03 1.288E-04 6.119E-04 3.320E-31 4.980E-31
ETOT 11 -370.42172365230 1.496E-04 6.419E-05 3.261E-04 1.295E-30 1.394E-30
ETOT 12 -370.42176472341 -4.107E-05 1.381E-06 3.327E-04 1.394E-30 0.000E+00
ETOT 13 -370.42169233980 7.238E-05 8.967E-06 1.524E-05 2.490E-31 2.490E-31
ETOT 14 -370.42169210564 2.342E-07 5.045E-08 2.329E-05 2.490E-31 0.000E+00
ETOT 15 -370.42169148650 6.191E-07 5.082E-08 3.777E-05 1.245E-31 1.245E-31
ETOT 16 -370.42169178016 -2.937E-07 7.145E-07 3.740E-06 3.794E-28 3.793E-28
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.58451304E-02 sigma(3 2)= -1.79184491E-04
sigma(2 2)= 2.58451304E-02 sigma(3 1)= -1.79184491E-04
sigma(3 3)= 2.58451304E-02 sigma(2 1)= 1.79184491E-04
scprqt: WARNING -
nstep= 16 was not enough SCF cycles to converge;
density residual= 3.740E-06 exceeds tolvrs= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 8, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.9600000, 3.9600000, ]
- [ 3.9600000, 0.0000000, 3.9600000, ]
- [ 7.9200000, 7.9200000, 0.0000000, ]
lattice_lengths: [ 5.60029, 5.60029, 11.20057, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.4839654E+02
convergence: {deltae: -2.937E-07, res2: 3.740E-06, residm: 7.145E-07, diffor: 3.794E-28, }
etotal : -3.70421692E+02
entropy : 0.00000000E+00
fermie : 1.75084196E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.58451304E-02, 1.79184491E-04, -1.79184491E-04, ]
- [ 1.79184491E-04, 2.58451304E-02, -1.79184491E-04, ]
- [ -1.79184491E-04, -1.79184491E-04, 2.58451304E-02, ]
pressure_GPa: -7.6039E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
- [ -2.7711E-17, 2.7711E-17, 5.0000E-01, Ni]
- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, O]
- [ 5.0000E-01, 5.0000E-01, 7.5000E-01, O]
cartesian_forces: # hartree/bohr
- [ -3.36619094E-28, 3.12249401E-28, -1.79076468E-29, ]
- [ 1.78432416E-28, -1.74381868E-28, 3.79294070E-28, ]
- [ 7.90933387E-29, -6.89337665E-29, -1.80693212E-28, ]
- [ 7.90933387E-29, -6.89337665E-29, -1.80693212E-28, ]
force_length_stats: {min: 2.08944148E-28, max: 4.59491878E-28, mean: 3.32843710E-28, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.30000 17.23774246
2 2.30000 17.23773384
3 1.21105 3.42154411
4 1.21105 3.42154411
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 21.988995167393622
Compensation charge over fft grid = 21.989951040371022
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
-2.90240 -0.96688 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00047 0.00047 0.00000 0.00047 ...
-0.96688 -0.57033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00013 0.00000 0.00013 ...
0.00000 0.00000 -2.33624 0.00043 -0.00043 -0.52176 0.00011 -0.00011 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00043 -2.33624 0.00043 0.00011 -0.52176 0.00011 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00043 0.00043 -2.33624 -0.00011 0.00011 -0.52176 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.52176 0.00011 -0.00011 -0.32232 0.00003 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00011 -0.52176 0.00011 0.00003 -0.32232 0.00003 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00011 0.00011 -0.52176 -0.00003 0.00003 -0.32232 0.00000 0.00000 0.00000 0.00000 ...
-0.00047 -0.00013 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.50556 0.00052 -0.00033 0.00052 ...
0.00047 0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00052 -0.50556 -0.00016 -0.00052 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00033 -0.00016 -0.44523 -0.00016 ...
0.00047 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00052 -0.00052 -0.00016 -0.50556 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.02562 -0.00000 -0.00000 -0.00357 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.02562 0.00000 -0.00000 0.00357 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00357 -0.00000 -0.00000 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00357 0.00000 0.00000 0.00050 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00004 -0.00000 0.00004 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00000 0.00005 -0.00221 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00000 0.00005 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00221 -0.00005 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component dwn-dwn
=== REAL PART:
-2.90240 -0.96688 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00047 0.00047 0.00000 0.00047 ...
-0.96688 -0.57033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00013 0.00000 0.00013 ...
0.00000 0.00000 -2.33624 0.00043 -0.00043 -0.52176 0.00011 -0.00011 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00043 -2.33624 0.00043 0.00011 -0.52176 0.00011 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00043 0.00043 -2.33624 -0.00011 0.00011 -0.52176 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.52176 0.00011 -0.00011 -0.32232 0.00003 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00011 -0.52176 0.00011 0.00003 -0.32232 0.00003 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00011 0.00011 -0.52176 -0.00003 0.00003 -0.32232 0.00000 0.00000 0.00000 0.00000 ...
-0.00047 -0.00013 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.50556 0.00052 -0.00033 0.00052 ...
0.00047 0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00052 -0.50556 -0.00016 -0.00052 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00033 -0.00016 -0.44523 -0.00016 ...
0.00047 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00052 -0.00052 -0.00016 -0.50556 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.02562 -0.00000 -0.00000 0.00357 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.02562 0.00000 -0.00000 -0.00357 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00357 -0.00000 -0.00000 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00357 0.00000 0.00000 -0.00050 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00000 -0.00004 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00000 -0.00005 0.00221 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00000 -0.00005 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00221 0.00005 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component up-dwn
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.02562 0.00000 0.00000 0.00357 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02562 0.00000 0.00000 -0.00357 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00357 0.00000 0.00000 0.00050 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00357 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00221 0.00005 -0.00004 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00221 0.00000 -0.00010 -0.00004 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00010 0.00000 0.00791 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00791 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.02562 -0.00000 -0.00000 0.00357 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.02562 -0.00000 -0.00000 -0.00357 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00357 0.00000 -0.00000 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00357 0.00000 0.00000 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00005 0.00221 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00000 0.00791 -0.00004 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00791 -0.00000 -0.00010 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00221 0.00004 0.00010 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component dwn-up
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02562 0.00000 0.00000 -0.00357 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02562 0.00000 0.00000 0.00357 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00357 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00357 0.00000 0.00000 0.00050 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00221 -0.00005 0.00004 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00221 0.00000 0.00010 0.00004 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00010 0.00000 -0.00791 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00791 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.02562 -0.00000 -0.00000 0.00357 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.02562 -0.00000 -0.00000 -0.00357 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00357 0.00000 -0.00000 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00357 0.00000 0.00000 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00005 0.00221 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00000 0.00791 -0.00004 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00791 -0.00000 -0.00010 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00221 0.00004 0.00010 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component up-up
=== REAL PART:
0.65296 1.10020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 ...
1.10020 1.85072 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 ...
0.00000 0.00000 -0.32657 -0.00005 0.00005 -0.38064 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00005 -0.32657 -0.00005 -0.00007 -0.38064 -0.00007 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00005 -0.00005 -0.32657 0.00007 -0.00007 -0.38064 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.38064 -0.00007 0.00007 -0.41226 -0.00010 0.00010 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00007 -0.38064 -0.00007 -0.00010 -0.41226 -0.00010 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00007 -0.00007 -0.38064 0.00010 -0.00010 -0.41226 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.01868 -0.00000 -0.00000 -0.00000 ...
0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.01868 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.01880 -0.00000 ...
0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.01868 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00044 -0.00000 -0.00000 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00044 0.00000 -0.00000 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00064 -0.00000 -0.00000 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00064 0.00000 0.00000 0.00092 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component dwn-dwn
=== REAL PART:
0.65296 1.10020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 ...
1.10020 1.85072 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 ...
0.00000 0.00000 -0.32657 -0.00005 0.00005 -0.38064 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00005 -0.32657 -0.00005 -0.00007 -0.38064 -0.00007 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00005 -0.00005 -0.32657 0.00007 -0.00007 -0.38064 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.38064 -0.00007 0.00007 -0.41226 -0.00010 0.00010 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00007 -0.38064 -0.00007 -0.00010 -0.41226 -0.00010 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00007 -0.00007 -0.38064 0.00010 -0.00010 -0.41226 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.01868 -0.00000 -0.00000 -0.00000 ...
0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.01868 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.01880 -0.00000 ...
0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.01868 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00044 -0.00000 -0.00000 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00044 0.00000 -0.00000 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00064 -0.00000 -0.00000 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00064 0.00000 0.00000 -0.00092 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component up-dwn
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00044 0.00000 0.00000 0.00064 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00044 0.00000 0.00000 -0.00064 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00064 0.00000 0.00000 0.00092 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00064 0.00000 0.00000 -0.00092 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00044 -0.00000 -0.00000 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00044 -0.00000 -0.00000 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00064 0.00000 -0.00000 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00064 0.00000 0.00000 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component dwn-up
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00044 0.00000 0.00000 -0.00064 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00044 0.00000 0.00000 0.00064 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00064 0.00000 0.00000 -0.00092 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00064 0.00000 0.00000 0.00092 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00044 -0.00000 -0.00000 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00044 -0.00000 -0.00000 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00064 0.00000 -0.00000 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00064 0.00000 0.00000 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
=== REAL PART:
1.99961 -0.05601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00090 -0.00090 0.00000 -0.00090 ...
-0.05601 0.28866 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00169 0.00169 -0.00000 0.00169 ...
0.00000 0.00000 1.70048 0.00146 -0.00146 0.43549 -0.00229 0.00229 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00146 1.70048 0.00146 -0.00229 0.43549 -0.00229 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00146 0.00146 1.70048 0.00229 -0.00229 0.43549 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.43549 -0.00229 0.00229 0.28332 0.00070 -0.00070 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00229 0.43549 -0.00229 0.00070 0.28332 0.00070 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00229 -0.00229 0.43549 -0.00070 0.00070 0.28332 0.00000 0.00000 0.00000 0.00000 ...
0.00090 -0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.87686 -0.00072 0.00761 -0.00072 ...
-0.00090 0.00169 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00072 1.87686 0.00381 0.00072 ...
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00761 0.00381 1.32861 0.00381 ...
-0.00090 0.00169 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00072 0.00072 0.00381 1.87686 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component magn (x)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00000 0.00021 0.00003 ...
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 0.00000 -0.00044 -0.00006 ...
0.00000 0.00000 0.00000 0.00677 0.00000 -0.00002 -0.00904 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00677 -0.00000 0.00000 0.00904 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00002 -0.00904 0.00001 -0.00000 -0.00441 -0.00002 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00904 -0.00002 0.00001 0.00441 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.00001 -0.00000 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00003 0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00025 -0.00031 -0.00030 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00025 0.00000 0.03538 -0.00025 ...
-0.00021 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00031 -0.03538 -0.00000 -0.00069 ...
-0.00003 0.00006 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00030 0.00025 0.00069 0.00000 ...
... only 12 components have been written...
Atom # 1 - Component magn (y)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00003 -0.00021 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 0.00006 0.00044 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00677 0.00001 -0.00002 -0.00904 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00677 -0.00000 0.00001 0.00904 0.00002 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00001 0.00002 -0.00904 0.00002 -0.00000 -0.00441 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00904 -0.00002 0.00002 0.00441 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00003 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00030 0.00031 -0.00025 ...
0.00003 -0.00006 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 -0.00000 -0.00069 -0.00025 ...
0.00021 -0.00044 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 0.00069 0.00000 0.03538 ...
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00025 0.00025 -0.03538 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component magn (z)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00000 0.00003 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00006 -0.00000 -0.00006 ...
0.00000 0.00000 0.00000 -0.00000 -0.00677 -0.00002 0.00001 0.00904 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00677 0.00000 -0.00000 -0.00904 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00002 -0.00001 0.00904 -0.00000 0.00002 0.00441 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00904 0.00001 -0.00002 -0.00441 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00025 0.00000 0.00025 ...
0.00003 -0.00006 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00025 -0.00000 0.00038 0.00030 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 0.00000 0.00038 ...
-0.00003 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00025 -0.00030 -0.00038 0.00000 ...
... only 12 components have been written...
Atom # 4 - Component dens (n)
=== REAL PART:
2.46455 -0.22836 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.01862 -0.01862 -0.00000 -0.01862 ...
-0.22836 0.07492 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00445 0.00445 0.00000 0.00445 ...
0.00000 0.00000 4.21937 -0.02664 0.02664 -1.41249 0.01365 -0.01365 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02664 4.21937 -0.02664 0.01365 -1.41249 0.01365 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.02664 -0.02664 4.21937 -0.01365 0.01365 -1.41249 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -1.41249 0.01365 -0.01365 0.48685 -0.00690 0.00690 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.01365 -1.41249 0.01365 -0.00690 0.48685 -0.00690 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01365 0.01365 -1.41249 0.00690 -0.00690 0.48685 0.00000 0.00000 0.00000 0.00000 ...
0.01862 -0.00445 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.33952 0.02045 -0.00779 0.02045 ...
-0.01862 0.00445 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.02045 0.33952 -0.00390 -0.02045 ...
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00779 -0.00390 0.67159 -0.00390 ...
-0.01862 0.00445 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.02045 -0.02045 -0.00390 0.33952 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component magn (x)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00023 0.00000 0.00014 -0.00023 ...
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00021 -0.00000 0.00006 0.00021 ...
0.00000 -0.00000 0.00000 -0.02333 0.00133 -0.00015 0.00665 -0.00049 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.02333 -0.00000 0.00133 -0.00665 0.00015 -0.00049 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00133 -0.00133 -0.00000 0.00033 0.00033 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00015 0.00665 -0.00033 0.00000 -0.00204 0.00012 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00665 -0.00015 -0.00033 0.00204 -0.00000 0.00012 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00049 0.00049 -0.00000 -0.00012 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00023 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00015 0.00041 -0.00090 ...
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00015 0.00000 -0.00073 -0.00015 ...
-0.00014 -0.00006 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00041 0.00073 -0.00000 -0.00094 ...
0.00023 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00090 0.00015 0.00094 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component magn (y)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00023 0.00023 -0.00014 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00021 -0.00021 -0.00006 0.00000 ...
-0.00000 0.00000 -0.00000 0.00133 0.00133 -0.00000 -0.00033 -0.00033 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -0.00133 0.00000 -0.02333 0.00049 -0.00015 0.00665 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -0.00133 0.02333 -0.00000 0.00049 -0.00665 0.00015 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 -0.00049 -0.00049 0.00000 0.00012 0.00012 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00033 0.00015 0.00665 -0.00012 0.00000 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00033 -0.00665 -0.00015 -0.00012 0.00204 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00023 0.00021 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00090 -0.00041 -0.00015 ...
-0.00023 0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00090 0.00000 -0.00094 -0.00015 ...
0.00014 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00041 0.00094 0.00000 -0.00073 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00015 0.00015 0.00073 0.00000 ...
... only 12 components have been written...
Atom # 4 - Component magn (z)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 -0.00000 -0.00023 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00000 0.00021 ...
-0.00000 0.00000 0.00000 -0.00133 0.02333 -0.00015 0.00049 -0.00665 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00133 0.00000 -0.00133 -0.00033 -0.00000 0.00033 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.02333 0.00133 -0.00000 0.00665 -0.00049 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00015 0.00033 -0.00665 0.00000 -0.00012 0.00204 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -0.00049 0.00000 0.00049 0.00012 -0.00000 -0.00012 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00665 -0.00033 -0.00015 -0.00204 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00015 0.00000 0.00015 ...
-0.00023 0.00021 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00015 0.00000 0.00135 0.00090 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 0.00000 0.00135 ...
0.00023 -0.00021 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 -0.00090 -0.00135 -0.00000 ...
... only 12 components have been written...
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Component dens (n)
=== REAL PART:
1.87686 -0.00072 0.00761 -0.00072 0.00000
-0.00072 1.87686 0.00381 0.00072 -0.00659
0.00761 0.00381 1.32861 0.00381 0.00000
-0.00072 0.00072 0.00381 1.87686 0.00659
0.00000 -0.00659 0.00000 0.00659 1.32861
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 0.00000 0.00000 -0.00000
Atom # 1 - L=2 ONLY - Component magn (x)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
=== IMAGINARY PART:
-0.00000 0.00025 -0.00031 -0.00030 -0.00062
-0.00025 0.00000 0.03538 -0.00025 0.02043
0.00031 -0.03538 -0.00000 -0.00069 -0.00075
0.00030 0.00025 0.00069 0.00000 -0.00004
0.00062 -0.02043 0.00075 0.00004 0.00000
Atom # 1 - L=2 ONLY - Component magn (y)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
=== IMAGINARY PART:
0.00000 0.00030 0.00031 -0.00025 -0.00062
-0.00030 -0.00000 -0.00069 -0.00025 -0.00004
-0.00031 0.00069 0.00000 0.03538 -0.00075
0.00025 0.00025 -0.03538 -0.00000 0.02043
0.00062 0.00004 0.00075 -0.02043 -0.00000
Atom # 1 - L=2 ONLY - Component magn (z)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
=== IMAGINARY PART:
-0.00000 -0.00025 0.00000 0.00025 -0.04086
0.00025 -0.00000 0.00038 0.00030 0.00058
-0.00000 -0.00038 0.00000 0.00038 0.00075
-0.00025 -0.00030 -0.00038 0.00000 0.00058
0.04086 -0.00058 -0.00075 -0.00058 0.00000
Atom # 2 - L=2 ONLY - Component dens (n)
=== REAL PART:
1.87686 -0.00072 0.00761 -0.00072 0.00000
-0.00072 1.87686 0.00381 0.00072 -0.00659
0.00761 0.00381 1.32861 0.00381 0.00000
-0.00072 0.00072 0.00381 1.87686 0.00659
0.00000 -0.00659 0.00000 0.00659 1.32861
=== IMAGINARY PART:
0.00000 0.00000 0.00000 0.00000 -0.00000
-0.00000 0.00000 0.00000 0.00000 -0.00000
-0.00000 -0.00000 0.00000 -0.00000 -0.00000
-0.00000 -0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00000 0.00000
Atom # 2 - L=2 ONLY - Component magn (x)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
=== IMAGINARY PART:
-0.00000 0.00025 -0.00031 -0.00030 -0.00062
-0.00025 0.00000 0.03538 -0.00025 0.02043
0.00031 -0.03538 -0.00000 -0.00069 -0.00075
0.00030 0.00025 0.00069 0.00000 -0.00004
0.00062 -0.02043 0.00075 0.00004 0.00000
Atom # 2 - L=2 ONLY - Component magn (y)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
=== IMAGINARY PART:
0.00000 0.00030 0.00031 -0.00025 -0.00062
-0.00030 -0.00000 -0.00069 -0.00025 -0.00004
-0.00031 0.00069 0.00000 0.03538 -0.00075
0.00025 0.00025 -0.03538 0.00000 0.02043
0.00062 0.00004 0.00075 -0.02043 -0.00000
Atom # 2 - L=2 ONLY - Component magn (z)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
=== IMAGINARY PART:
-0.00000 -0.00025 -0.00000 0.00025 -0.04086
0.00025 -0.00000 0.00038 0.00030 0.00058
0.00000 -0.00038 0.00000 0.00038 0.00075
-0.00025 -0.00030 -0.00038 0.00000 0.00058
0.04086 -0.00058 -0.00075 -0.00058 0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
=> On atom 1, for lpawu, local Mag. x is 0.00000000E+00
local Mag. y is 0.00000000E+00
local Mag. z is 0.00000000E+00
norm of Mag. is 0.00000000E+00
(along mag axis) occ. for majority spin is = 3.98110
(along mag axis) occ. for minority spin is = 3.98110
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.90156, -0.00000) ( -0.00035, -0.00012) ( 0.00366, -0.00000) ( -0.00035, 0.00012) ( 0.00000, -0.01963) (
( -0.00035, 0.00012) ( 0.90156, -0.00000) ( 0.00183, 0.00018) ( 0.00035, 0.00014) ( -0.00317, 0.00028) (
( 0.00366, 0.00000) ( 0.00183, -0.00018) ( 0.63821, -0.00000) ( 0.00183, 0.00018) ( 0.00000, 0.00036) (
( -0.00035, -0.00012) ( 0.00035, -0.00014) ( 0.00183, -0.00018) ( 0.90156, 0.00000) ( 0.00317, 0.00028) (
( 0.00000, 0.01963) ( -0.00317, -0.00028) ( 0.00000, -0.00036) ( 0.00317, -0.00028) ( 0.63821, -0.00000) (
Occupation matrix for component dwn-dwn
( 0.90156, -0.00000) ( -0.00035, 0.00012) ( 0.00366, -0.00000) ( -0.00035, -0.00012) ( 0.00000, 0.01963) (
( -0.00035, -0.00012) ( 0.90156, 0.00000) ( 0.00183, -0.00018) ( 0.00035, -0.00014) ( -0.00317, -0.00028) (
( 0.00366, 0.00000) ( 0.00183, 0.00018) ( 0.63821, -0.00000) ( 0.00183, -0.00018) ( 0.00000, -0.00036) (
( -0.00035, 0.00012) ( 0.00035, 0.00014) ( 0.00183, 0.00018) ( 0.90156, -0.00000) ( 0.00317, -0.00028) (
( 0.00000, -0.01963) ( -0.00317, 0.00028) ( 0.00000, 0.00036) ( 0.00317, 0.00028) ( 0.63821, -0.00000) (
Occupation matrix for component up-dwn
( 0.00000, -0.00000) ( 0.00014, 0.00012) ( 0.00015, -0.00015) ( -0.00012, -0.00014) ( -0.00030, -0.00030) (
( -0.00014, -0.00012) ( -0.00000, 0.00000) ( -0.00033, 0.01700) ( -0.00012, -0.00012) ( -0.00002, 0.00981) (
( -0.00015, 0.00015) ( 0.00033, -0.01700) ( 0.00000, -0.00000) ( 0.01700, -0.00033) ( -0.00036, -0.00036) (
( 0.00012, 0.00014) ( 0.00012, 0.00012) ( -0.01700, 0.00033) ( 0.00000, 0.00000) ( 0.00981, -0.00002) (
( 0.00030, 0.00030) ( 0.00002, -0.00981) ( 0.00036, 0.00036) ( -0.00981, 0.00002) ( -0.00000, 0.00000) (
Occupation matrix for component dwn-up
( -0.00000, -0.00000) ( -0.00014, 0.00012) ( -0.00015, -0.00015) ( 0.00012, -0.00014) ( 0.00030, -0.00030) (
( 0.00014, -0.00012) ( 0.00000, 0.00000) ( 0.00033, 0.01700) ( 0.00012, -0.00012) ( 0.00002, 0.00981) (
( 0.00015, 0.00015) ( -0.00033, -0.01700) ( -0.00000, -0.00000) ( -0.01700, -0.00033) ( 0.00036, -0.00036) (
( -0.00012, 0.00014) ( -0.00012, 0.00012) ( 0.01700, 0.00033) ( 0.00000, 0.00000) ( -0.00981, -0.00002) (
( -0.00030, 0.00030) ( -0.00002, -0.00981) ( -0.00036, 0.00036) ( 0.00981, 0.00002) ( 0.00000, 0.00000) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.78951, -0.00000) ( 0.00121, 0.00121) ( 0.00000, 0.00233) ( -0.00184, 0.00184) ( -0.13168, 0.00000) (
( 0.00121, -0.00121) ( 0.90142, -0.00000) ( 0.00116, 0.00116) ( 0.00000, -0.00035) ( 0.00168, -0.00168) (
( 0.00000, -0.00233) ( 0.00116, -0.00116) ( 0.63821, -0.00000) ( -0.00142, -0.00142) ( -0.00000, 0.00284) (
( -0.00184, -0.00184) ( 0.00000, 0.00035) ( -0.00142, 0.00142) ( 0.90171, -0.00000) ( -0.00161, -0.00161) (
( -0.13168, -0.00000) ( 0.00168, 0.00168) ( -0.00000, -0.00284) ( -0.00161, 0.00161) ( 0.75026, -0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.75026, -0.00000) ( 0.00161, 0.00161) ( 0.00000, 0.00284) ( -0.00168, 0.00168) ( -0.13168, 0.00000) (
( 0.00161, -0.00161) ( 0.90171, -0.00000) ( 0.00142, 0.00142) ( 0.00000, -0.00035) ( 0.00184, -0.00184) (
( 0.00000, -0.00284) ( 0.00142, -0.00142) ( 0.63821, -0.00000) ( -0.00116, -0.00116) ( -0.00000, 0.00233) (
( -0.00168, -0.00168) ( 0.00000, 0.00035) ( -0.00116, 0.00116) ( 0.90142, -0.00000) ( -0.00121, -0.00121) (
( -0.13168, -0.00000) ( 0.00184, 0.00184) ( -0.00000, -0.00233) ( -0.00121, 0.00121) ( 0.78951, -0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( 0.00030, -0.00030) ( -0.00967, 0.00000) ( 0.00036, 0.00036) ( 0.00000, 0.00010) ( -0.00000, 0.00000) (
( 0.00000, -0.00014) ( 0.00012, -0.00012) ( -0.02404, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00010) (
( -0.00015, -0.00015) ( 0.00000, -0.00047) ( 0.00000, -0.00000) ( -0.02404, 0.00000) ( -0.00036, -0.00036) (
( -0.00996, -0.00000) ( -0.00000, -0.00000) ( 0.00000, -0.00047) ( -0.00012, 0.00012) ( -0.00967, -0.00000) (
( -0.00000, 0.00000) ( -0.00996, 0.00000) ( 0.00015, 0.00015) ( 0.00000, -0.00014) ( -0.00030, 0.00030) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( 0.00030, 0.00030) ( 0.00000, 0.00014) ( -0.00015, 0.00015) ( -0.00996, 0.00000) ( 0.00000, 0.00000) (
( -0.00967, 0.00000) ( 0.00012, 0.00012) ( 0.00000, 0.00047) ( 0.00000, -0.00000) ( -0.00996, 0.00000) (
( 0.00036, -0.00036) ( -0.02404, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00047) ( 0.00015, -0.00015) (
( 0.00000, -0.00010) ( 0.00000, -0.00000) ( -0.02404, 0.00000) ( -0.00012, -0.00012) ( 0.00000, 0.00014) (
( 0.00000, 0.00000) ( 0.00000, -0.00010) ( -0.00036, 0.00036) ( -0.00967, 0.00000) ( -0.00030, -0.00030) (
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
( 0.820, -0.000) ( 0.001, 0.001) ( 0.000, 0.001) ( -0.000, -0.000) ( 0.000, -0.000) ( 0.051, -0.000) ( -0.000, -0.000) ( -0.000, -0.002) ( 0.002, -0.002) ( 0.113, -0.000) (
( 0.001, -0.001) ( 0.820, -0.000) ( 0.000, -0.000) ( -0.000, 0.001) ( 0.000, -0.002) ( 0.000, -0.000) ( -0.124, 0.000) ( -0.001, -0.001) ( -0.000, 0.001) ( -0.001, 0.001) (
( 0.000, -0.001) ( 0.000, 0.000) ( 0.820, -0.000) ( -0.001, -0.001) ( -0.001, -0.001) ( -0.000, 0.001) ( -0.001, 0.001) ( 0.124, -0.000) ( 0.000, 0.000) ( 0.000, -0.002) (
( -0.000, 0.000) ( -0.000, -0.001) ( -0.001, 0.001) ( 0.820, -0.000) ( -0.113, -0.000) ( 0.002, 0.002) ( -0.000, -0.002) ( -0.000, 0.000) ( -0.051, 0.000) ( 0.000, 0.000) (
( 0.000, 0.000) ( 0.000, 0.002) ( -0.001, 0.001) ( -0.113, 0.000) ( 0.750, -0.000) ( 0.002, 0.002) ( 0.000, 0.002) ( -0.001, 0.001) ( -0.068, 0.000) ( 0.000, 0.000) (
( 0.051, -0.000) ( 0.000, 0.000) ( -0.000, -0.001) ( 0.002, -0.002) ( 0.002, -0.002) ( 0.872, -0.000) ( 0.002, 0.002) ( 0.000, 0.001) ( -0.000, -0.000) ( -0.068, 0.000) (
( -0.000, 0.000) ( -0.124, 0.000) ( -0.001, -0.001) ( -0.000, 0.002) ( 0.000, -0.002) ( 0.002, -0.002) ( 0.720, -0.000) ( 0.000, -0.000) ( -0.000, 0.001) ( 0.001, -0.001) (
( -0.000, 0.002) ( -0.001, 0.001) ( 0.124, -0.000) ( -0.000, -0.000) ( -0.001, -0.001) ( 0.000, -0.001) ( 0.000, 0.000) ( 0.720, -0.000) ( -0.002, -0.002) ( -0.000, 0.002) (
( 0.002, 0.002) ( -0.000, -0.001) ( 0.000, -0.000) ( -0.051, 0.000) ( -0.068, -0.000) ( -0.000, 0.000) ( -0.000, -0.001) ( -0.002, 0.002) ( 0.872, -0.000) ( -0.002, -0.002) (
( 0.113, 0.000) ( -0.001, -0.001) ( 0.000, 0.002) ( 0.000, -0.000) ( -0.000, 0.000) ( -0.068, -0.000) ( 0.001, 0.001) ( -0.000, -0.002) ( -0.002, 0.002) ( 0.750, -0.000) (
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
=> On atom 2, for lpawu, local Mag. x is 0.00000000E+00
local Mag. y is 0.00000000E+00
local Mag. z is 0.00000000E+00
norm of Mag. is 0.00000000E+00
(along mag axis) occ. for majority spin is = 3.98110
(along mag axis) occ. for minority spin is = 3.98110
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.90156, 0.00000) ( -0.00035, -0.00012) ( 0.00366, 0.00000) ( -0.00035, 0.00012) ( 0.00000, -0.01963) (
( -0.00035, 0.00012) ( 0.90156, -0.00000) ( 0.00183, 0.00018) ( 0.00035, 0.00014) ( -0.00317, 0.00028) (
( 0.00366, -0.00000) ( 0.00183, -0.00018) ( 0.63821, 0.00000) ( 0.00183, 0.00018) ( 0.00000, 0.00036) (
( -0.00035, -0.00012) ( 0.00035, -0.00014) ( 0.00183, -0.00018) ( 0.90156, 0.00000) ( 0.00317, 0.00028) (
( 0.00000, 0.01963) ( -0.00317, -0.00028) ( 0.00000, -0.00036) ( 0.00317, -0.00028) ( 0.63821, 0.00000) (
Occupation matrix for component dwn-dwn
( 0.90156, 0.00000) ( -0.00035, 0.00012) ( 0.00366, 0.00000) ( -0.00035, -0.00012) ( 0.00000, 0.01963) (
( -0.00035, -0.00012) ( 0.90156, 0.00000) ( 0.00183, -0.00018) ( 0.00035, -0.00014) ( -0.00317, -0.00028) (
( 0.00366, -0.00000) ( 0.00183, 0.00018) ( 0.63821, 0.00000) ( 0.00183, -0.00018) ( 0.00000, -0.00036) (
( -0.00035, 0.00012) ( 0.00035, 0.00014) ( 0.00183, 0.00018) ( 0.90156, -0.00000) ( 0.00317, -0.00028) (
( 0.00000, -0.01963) ( -0.00317, 0.00028) ( 0.00000, 0.00036) ( 0.00317, 0.00028) ( 0.63821, 0.00000) (
Occupation matrix for component up-dwn
( 0.00000, -0.00000) ( 0.00014, 0.00012) ( 0.00015, -0.00015) ( -0.00012, -0.00014) ( -0.00030, -0.00030) (
( -0.00014, -0.00012) ( -0.00000, 0.00000) ( -0.00033, 0.01700) ( -0.00012, -0.00012) ( -0.00002, 0.00981) (
( -0.00015, 0.00015) ( 0.00033, -0.01700) ( 0.00000, -0.00000) ( 0.01700, -0.00033) ( -0.00036, -0.00036) (
( 0.00012, 0.00014) ( 0.00012, 0.00012) ( -0.01700, 0.00033) ( 0.00000, 0.00000) ( 0.00981, -0.00002) (
( 0.00030, 0.00030) ( 0.00002, -0.00981) ( 0.00036, 0.00036) ( -0.00981, 0.00002) ( -0.00000, 0.00000) (
Occupation matrix for component dwn-up
( -0.00000, -0.00000) ( -0.00014, 0.00012) ( -0.00015, -0.00015) ( 0.00012, -0.00014) ( 0.00030, -0.00030) (
( 0.00014, -0.00012) ( 0.00000, 0.00000) ( 0.00033, 0.01700) ( 0.00012, -0.00012) ( 0.00002, 0.00981) (
( 0.00015, 0.00015) ( -0.00033, -0.01700) ( -0.00000, -0.00000) ( -0.01700, -0.00033) ( 0.00036, -0.00036) (
( -0.00012, 0.00014) ( -0.00012, 0.00012) ( 0.01700, 0.00033) ( -0.00000, 0.00000) ( -0.00981, -0.00002) (
( -0.00030, 0.00030) ( -0.00002, -0.00981) ( -0.00036, 0.00036) ( 0.00981, 0.00002) ( 0.00000, 0.00000) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.78951, 0.00000) ( 0.00121, 0.00121) ( -0.00000, 0.00233) ( -0.00184, 0.00184) ( -0.13168, 0.00000) (
( 0.00121, -0.00121) ( 0.90142, 0.00000) ( 0.00116, 0.00116) ( 0.00000, -0.00035) ( 0.00168, -0.00168) (
( -0.00000, -0.00233) ( 0.00116, -0.00116) ( 0.63821, 0.00000) ( -0.00142, -0.00142) ( 0.00000, 0.00284) (
( -0.00184, -0.00184) ( 0.00000, 0.00035) ( -0.00142, 0.00142) ( 0.90171, 0.00000) ( -0.00161, -0.00161) (
( -0.13168, -0.00000) ( 0.00168, 0.00168) ( 0.00000, -0.00284) ( -0.00161, 0.00161) ( 0.75026, 0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.75026, 0.00000) ( 0.00161, 0.00161) ( -0.00000, 0.00284) ( -0.00168, 0.00168) ( -0.13168, 0.00000) (
( 0.00161, -0.00161) ( 0.90171, 0.00000) ( 0.00142, 0.00142) ( 0.00000, -0.00035) ( 0.00184, -0.00184) (
( -0.00000, -0.00284) ( 0.00142, -0.00142) ( 0.63821, 0.00000) ( -0.00116, -0.00116) ( 0.00000, 0.00233) (
( -0.00168, -0.00168) ( 0.00000, 0.00035) ( -0.00116, 0.00116) ( 0.90142, 0.00000) ( -0.00121, -0.00121) (
( -0.13168, -0.00000) ( 0.00184, 0.00184) ( 0.00000, -0.00233) ( -0.00121, 0.00121) ( 0.78951, 0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( 0.00030, -0.00030) ( -0.00967, 0.00000) ( 0.00036, 0.00036) ( 0.00000, 0.00010) ( -0.00000, 0.00000) (
( 0.00000, -0.00014) ( 0.00012, -0.00012) ( -0.02404, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00010) (
( -0.00015, -0.00015) ( 0.00000, -0.00047) ( 0.00000, -0.00000) ( -0.02404, 0.00000) ( -0.00036, -0.00036) (
( -0.00996, -0.00000) ( -0.00000, -0.00000) ( 0.00000, -0.00047) ( -0.00012, 0.00012) ( -0.00967, -0.00000) (
( -0.00000, 0.00000) ( -0.00996, 0.00000) ( 0.00015, 0.00015) ( 0.00000, -0.00014) ( -0.00030, 0.00030) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( 0.00030, 0.00030) ( 0.00000, 0.00014) ( -0.00015, 0.00015) ( -0.00996, 0.00000) ( 0.00000, 0.00000) (
( -0.00967, 0.00000) ( 0.00012, 0.00012) ( 0.00000, 0.00047) ( 0.00000, -0.00000) ( -0.00996, 0.00000) (
( 0.00036, -0.00036) ( -0.02404, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00047) ( 0.00015, -0.00015) (
( 0.00000, -0.00010) ( 0.00000, -0.00000) ( -0.02404, 0.00000) ( -0.00012, -0.00012) ( 0.00000, 0.00014) (
( 0.00000, 0.00000) ( 0.00000, -0.00010) ( -0.00036, 0.00036) ( -0.00967, 0.00000) ( -0.00030, -0.00030) (
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
( 0.820, 0.000) ( 0.001, 0.001) ( -0.000, 0.001) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.051, 0.000) ( -0.000, -0.000) ( 0.000, -0.002) ( 0.002, -0.002) ( 0.113, -0.000) (
( 0.001, -0.001) ( 0.820, 0.000) ( -0.000, 0.000) ( 0.000, 0.001) ( -0.000, -0.002) ( 0.000, -0.000) ( -0.124, -0.000) ( -0.001, -0.001) ( 0.000, 0.001) ( -0.001, 0.001) (
( -0.000, -0.001) ( -0.000, -0.000) ( 0.820, 0.000) ( -0.001, -0.001) ( -0.001, -0.001) ( 0.000, 0.001) ( -0.001, 0.001) ( 0.124, 0.000) ( 0.000, 0.000) ( -0.000, -0.002) (
( 0.000, -0.000) ( 0.000, -0.001) ( -0.001, 0.001) ( 0.820, 0.000) ( -0.113, -0.000) ( 0.002, 0.002) ( 0.000, -0.002) ( -0.000, 0.000) ( -0.051, -0.000) ( 0.000, 0.000) (
( 0.000, 0.000) ( -0.000, 0.002) ( -0.001, 0.001) ( -0.113, 0.000) ( 0.750, 0.000) ( 0.002, 0.002) ( -0.000, 0.002) ( -0.001, 0.001) ( -0.068, 0.000) ( 0.000, 0.000) (
( 0.051, 0.000) ( 0.000, 0.000) ( 0.000, -0.001) ( 0.002, -0.002) ( 0.002, -0.002) ( 0.872, 0.000) ( 0.002, 0.002) ( -0.000, 0.001) ( 0.000, 0.000) ( -0.068, 0.000) (
( -0.000, 0.000) ( -0.124, -0.000) ( -0.001, -0.001) ( 0.000, 0.002) ( -0.000, -0.002) ( 0.002, -0.002) ( 0.720, 0.000) ( -0.000, 0.000) ( 0.000, 0.001) ( 0.001, -0.001) (
( 0.000, 0.002) ( -0.001, 0.001) ( 0.124, 0.000) ( -0.000, -0.000) ( -0.001, -0.001) ( -0.000, -0.001) ( -0.000, -0.000) ( 0.720, 0.000) ( -0.002, -0.002) ( 0.000, 0.002) (
( 0.002, 0.002) ( 0.000, -0.001) ( 0.000, -0.000) ( -0.051, -0.000) ( -0.068, -0.000) ( 0.000, -0.000) ( 0.000, -0.001) ( -0.002, 0.002) ( 0.872, 0.000) ( -0.002, -0.002) (
( 0.113, 0.000) ( -0.001, -0.001) ( -0.000, 0.002) ( 0.000, -0.000) ( -0.000, 0.000) ( -0.068, -0.000) ( 0.001, 0.001) ( 0.000, -0.002) ( -0.002, 0.002) ( 0.750, 0.000) (
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.927E-08; max= 71.454E-08
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
-0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.250000000000
0.500000000000 0.500000000000 0.750000000000
rms dE/dt= 1.1466E-27; max dE/dt= 1.0016E-27; dE/dt below (all hartree)
1 -0.000000000000 0.000000000000 0.000000000000
2 -0.000000000000 -0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.09554174601640 2.09554174601640 -0.00000000000000
3 2.09554174601640 2.09554174601640 2.09554174601640
4 4.19108349203280 4.19108349203280 2.09554174601640
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 -0.00000000000000
2 0.00000000000000 -0.00000000000000 0.00000000000000
3 0.00000000000000 -0.00000000000000 -0.00000000000000
4 0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.0505269E-28 3.7929407E-28 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 -0.00000000000000
2 0.00000000000000 -0.00000000000000 0.00000000000000
3 0.00000000000000 -0.00000000000000 -0.00000000000000
4 0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.0544232E-26 1.9504084E-26 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.920000000000 7.920000000000 7.920000000000 bohr
= 4.191083492033 4.191083492033 4.191083492033 angstroms
Fermi (or HOMO) energy (hartree) = 0.17508 Average Vxc (hartree)= -0.52121
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 60, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-3.54603 -3.54603 -3.53963 -3.53963 -2.19071 -2.19071 -2.18058 -2.18058
-2.12104 -2.12104 -2.11948 -2.11948 -2.11439 -2.11439 -2.10711 -2.10711
-0.52831 -0.52831 -0.49772 -0.49772 -0.05067 -0.05067 -0.01836 -0.01836
-0.01300 -0.01300 0.00266 0.00266 0.00293 0.00293 0.01736 0.01736
0.03417 0.03417 0.07200 0.07200 0.07387 0.07387 0.08117 0.08117
0.08893 0.08893 0.12037 0.12037 0.14614 0.14614 0.17379 0.17379
0.17579 0.17579 0.22814 0.22814 0.40348 0.40348 0.59670 0.59670
0.62958 0.62958 0.71443 0.71443
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.99682 0.99682 0.54865 0.54865
0.47334 0.47334 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 8, }
comment : Components of total free energy in Hartree
kinetic : 4.47966017305369E+01
hartree : 5.47895702932295E+01
xc : -3.19830544433711E+01
Ewald energy : -2.38122809319194E+02
psp_core : 2.14477051759375E+01
local_psp : -1.49506789255247E+02
spherical_terms : -7.18315741118634E+01
internal : -3.70410349929972E+02
'-kT*entropy' : -1.12172106932983E-02
total_energy : -3.70421567140665E+02
total_energy_eV : -1.00796834534874E+04
...
--- !EnergyTermsDC
iteration_state : {dtset: 8, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.04879130068491E+01
Ewald energy : -2.38122809319194E+02
psp_core : 2.14477051759375E+01
xc_dc : -4.47876545808132E+01
spherical_terms : -6.84598028385496E+01
internal : -3.70410474569468E+02
'-kT*entropy' : -1.12172106932983E-02
total_energy_dc : -3.70421691780162E+02
total_energy_dc_eV : -1.00796868451006E+04
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.58451304E-02 sigma(3 2)= -1.79184491E-04
sigma(2 2)= 2.58451304E-02 sigma(3 1)= -1.79184491E-04
sigma(3 3)= 2.58451304E-02 sigma(2 1)= 1.79184491E-04
-Cartesian components of stress tensor (GPa) [Pressure= -7.6039E+02 GPa]
- sigma(1 1)= 7.60389862E+02 sigma(3 2)= -5.27178884E+00
- sigma(2 2)= 7.60389862E+02 sigma(3 1)= -5.27178884E+00
- sigma(3 3)= 7.60389862E+02 sigma(2 1)= 5.27178884E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.9200000000E+00 7.9200000000E+00 7.9200000000E+00 Bohr
amu 5.86900000E+01 1.59994000E+01
bs_loband1 0
bs_loband2 0
bs_loband3 0 0
bs_loband4 0
bs_loband5 0
bs_loband6 0
bs_loband7 0
bs_loband8 0
chkprim1 0
chkprim2 0
chkprim3 1
chkprim4 1
chkprim5 1
chkprim6 1
chkprim7 1
chkprim8 1
chksymbreak 0
diemix 5.00000000E-01
diemixmag1 5.00000000E-01
diemixmag2 5.00000000E-01
diemixmag3 5.00000000E-01
diemixmag4 5.00000000E-01
diemixmag5 -1.00000000E+00
diemixmag6 -1.00000000E+00
diemixmag7 -1.00000000E+00
diemixmag8 -1.00000000E+00
dmatpawu2 1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.00000
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
dmatpawu3 1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
dmatpawu4 1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.00000
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
dmatpawu5 1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.00000
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.00000
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
dmatpawu6 1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.00000
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.00000
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
dmatpawu7 1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.00000
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.00000
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
dmatpawu8 1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
ecut 8.00000000E+00 Hartree
etotal1 -3.7081676275E+02
etotal2 -3.7042017590E+02
etotal3 -3.7044277202E+02
etotal4 -3.7051722499E+02
etotal5 -3.7081666214E+02
etotal6 -3.7051885617E+02
etotal7 -3.7052034340E+02
etotal8 -3.7042169178E+02
fcart1 -1.6600608275E-32 -1.6600608275E-32 1.6600608275E-32
-1.6600608275E-32 -1.6600608275E-32 1.6600608275E-32
-1.6600608275E-32 -1.6600608275E-32 1.6600608275E-32
4.9801824825E-32 4.9801824825E-32 -4.9801824825E-32
fcart2 -2.4900912412E-32 -2.4900912412E-32 2.4900912412E-32
7.4702737237E-32 7.4702737237E-32 -7.4702737237E-32
-2.4900912412E-32 -2.4900912412E-32 2.4900912412E-32
-2.4900912412E-32 -2.4900912412E-32 2.4900912412E-32
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart4 -4.9801824825E-32 -4.9801824825E-32 4.9801824825E-32
1.6600608275E-32 1.6600608275E-32 -1.6600608275E-32
1.6600608275E-32 1.6600608275E-32 -1.6600608275E-32
1.6600608275E-32 1.6600608275E-32 -1.6600608275E-32
fcart5 1.3904794491E-06 -1.3904794491E-06 3.1164985656E-23
1.3904794491E-06 -1.3904794491E-06 3.1164985656E-23
-1.3904794491E-06 1.3904794491E-06 -3.1164985656E-23
-1.3904794491E-06 1.3904794491E-06 -3.1164985656E-23
fcart6 1.4506733405E-05 -1.4506733405E-05 -6.0823773159E-22
1.4506733405E-05 -1.4506733405E-05 -6.0823773159E-22
-1.4506733405E-05 1.4506733405E-05 6.0823773159E-22
-1.4506733405E-05 1.4506733405E-05 6.0823773159E-22
fcart7 3.7587358040E-07 -3.7587358040E-07 -3.8772109831E-23
3.7587358040E-07 -3.7587358040E-07 -3.8237366809E-23
-3.7587358040E-07 3.7587358040E-07 3.8638424075E-23
-3.7587358040E-07 3.7587358040E-07 3.8371052564E-23
fcart8 -3.3661909368E-28 3.1224940073E-28 -1.7907646792E-29
1.7843241620E-28 -1.7438186778E-28 3.7929406986E-28
7.9093338741E-29 -6.8933766477E-29 -1.8069321154E-28
7.9093338741E-29 -6.8933766477E-29 -1.8069321154E-28
- fftalg 512
ixc 7
jdtset 1 2 3 4 5 6 7 8
jpawu1 0.00000000E+00 0.00000000E+00 Hartree
jpawu2 3.50000000E-02 0.00000000E+00 Hartree
jpawu3 3.50000000E-02 0.00000000E+00 Hartree
jpawu4 3.50000000E-02 0.00000000E+00 Hartree
jpawu5 0.00000000E+00 0.00000000E+00 Hartree
jpawu6 3.50000000E-02 0.00000000E+00 Hartree
jpawu7 3.50000000E-02 0.00000000E+00 Hartree
jpawu8 3.50000000E-02 0.00000000E+00 Hartree
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt3 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt4 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt5 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt6 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt7 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt8 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kptopt1 1
kptopt2 1
kptopt3 1
kptopt4 1
kptopt5 4
kptopt6 4
kptopt7 4
kptopt8 4
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.12005714E+01
lpawu1 -1 -1
lpawu2 2 -1
lpawu3 2 -1
lpawu4 2 -1
lpawu5 2 -1
lpawu6 2 -1
lpawu7 2 -1
lpawu8 2 -1
P mkmem1 3
P mkmem2 3
P mkmem3 3
P mkmem4 3
P mkmem5 4
P mkmem6 4
P mkmem7 4
P mkmem8 4
natom 4
nband1 28
nband2 28
nband3 28
nband4 28
nband5 60
nband6 60
nband7 60
nband8 60
ndtset 8
ngfft1 16 16 32
ngfft2 16 16 32
ngfft3 16 16 32
ngfft4 16 16 32
ngfft5 16 16 30
ngfft6 16 16 30
ngfft7 16 16 30
ngfft8 16 16 32
ngfftdg 16 16 32
nkpt1 3
nkpt2 3
nkpt3 3
nkpt4 3
nkpt5 4
nkpt6 4
nkpt7 4
nkpt8 4
nspden1 1
nspden2 1
nspden3 2
nspden4 2
nspden5 4
nspden6 4
nspden7 4
nspden8 1
nspinor1 1
nspinor2 1
nspinor3 1
nspinor4 1
nspinor5 2
nspinor6 2
nspinor7 2
nspinor8 2
nsppol1 1
nsppol2 1
nsppol3 2
nsppol4 1
nsppol5 1
nsppol6 1
nsppol7 1
nsppol8 1
nstep1 15
nstep2 15
nstep3 15
nstep4 15
nstep5 15
nstep6 10
nstep7 16
nstep8 16
nsym1 24
nsym2 24
nsym3 24
nsym4 24
nsym5 4
nsym6 4
nsym7 4
nsym8 12
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.999997 1.999971 1.991326 1.864588 1.306061
0.850319 0.000003 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.999999 1.999976 1.999294 1.986841 1.929593 1.478594
0.054168 0.000745 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.999998 1.999934 1.986046 1.834443
1.252003 0.016891 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.993501 1.089703
0.955246 0.000001 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.959507 1.529097
0.023490 0.000223 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.997327 1.883105
1.049595 0.006890 0.000000 0.000000
occ3 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.999995 0.999677 0.911034
0.521151 0.000008 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.995557 0.924171
0.042372 0.001268 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.999876 0.992731
0.682222 0.025230 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.999988 0.989618 0.820135
0.002898 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.879558 0.695824
0.000018 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.992097 0.969687
0.016008 0.000107 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.999999 1.999981
0.000001 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.999999
0.000020 0.000000 0.000000 0.000000
occ5 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.999998 0.999998 0.999983 0.999983
0.995047 0.995047 0.925541 0.925541 0.657971 0.657971
0.437259 0.437259 0.000001 0.000001 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999999 0.999999 0.999984 0.999984 0.999616 0.999616
0.992356 0.992356 0.963873 0.963873 0.735666 0.735666
0.028475 0.028475 0.000324 0.000324 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999999 0.999999 0.999984 0.999984 0.999616 0.999616
0.992356 0.992356 0.963873 0.963873 0.735666 0.735666
0.028475 0.028475 0.000324 0.000324 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.999999 0.999999
0.999974 0.999974 0.992525 0.992525 0.911266 0.911266
0.632534 0.632534 0.007316 0.007316 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ6 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.999998 0.999998
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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occopt 7
optforces 1
pawcpxocc1 1
pawcpxocc2 1
pawcpxocc3 1
pawcpxocc4 1
pawcpxocc5 2
pawcpxocc6 2
pawcpxocc7 2
pawcpxocc8 2
pawecutdg 1.00000000E+01 Hartree
pawprtvol 3
pawspnorb1 0
pawspnorb2 0
pawspnorb3 0
pawspnorb4 0
pawspnorb5 0
pawspnorb6 0
pawspnorb7 1
pawspnorb8 1
prtden 0
prteig 0
prtwf 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
1.0000000000E+00 1.0000000000E+00 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 0
spgroup2 0
spgroup3 166
spgroup4 166
spgroup5 0
spgroup6 0
spgroup7 0
spgroup8 155
spinat1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat3 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat4 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat5 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat6 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat7 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat8 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten1 2.5275425702E-02 2.5275425702E-02 2.5275425702E-02
-1.6446850844E-04 -1.6446850844E-04 1.6446850844E-04
strten2 2.5852178483E-02 2.5852178483E-02 2.5852178483E-02
-1.7988763970E-04 -1.7988763970E-04 1.7988763970E-04
strten3 2.3430628449E-02 2.3430628449E-02 2.3430628449E-02
-4.9780326657E-04 -4.9780326657E-04 4.9780326657E-04
strten4 2.6629064191E-02 2.6629064191E-02 2.6629064191E-02
-1.1640047494E-04 -1.1640047494E-04 1.1640047494E-04
strten5 2.5308208269E-02 2.5308208269E-02 2.5198760676E-02
-2.1100918235E-04 -2.1100918235E-04 7.1696109127E-05
strten6 2.6276906879E-02 2.6276906879E-02 2.6347283766E-02
-1.3102546268E-04 -1.3102546268E-04 6.6077504368E-05
strten7 2.6592737296E-02 2.6592737296E-02 2.6666124035E-02
-1.3308820820E-04 -1.3308820820E-04 6.3495488204E-05
strten8 2.5845130427E-02 2.5845130427E-02 2.5845130427E-02
-1.7918449085E-04 -1.7918449085E-04 1.7918449085E-04
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm2 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm3 1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1
symafm4 1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1
symafm5 1 -1 -1 1
symafm6 1 -1 -1 1
symafm7 1 -1 -1 1
symafm8 1 -1 1 -1 1 -1 1 -1 1 -1
1 -1
symrel1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
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0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 -1 0 0 -2 1 0 -1 0 1 -1 0 0 -2 1
0 1 0 -1 1 0 0 2 -1 0 1 0 -1 1 0 0 2 -1
1 -1 0 0 -1 0 0 -2 1 1 -1 0 0 -1 0 0 -2 1
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1 -1 0 1 0 0 2 0 -1 1 -1 0 1 0 0 2 0 -1
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1 0 0 1 -1 0 2 0 -1 1 0 0 1 -1 0 2 0 -1
symrel2 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
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symrel3 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
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1 -1 0 1 0 0 2 0 -1 1 -1 0 1 0 0 2 0 -1
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symrel5 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
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symrel6 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
symrel7 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
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symrel8 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
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0 -1 0 1 -1 0 0 -2 1 0 -1 0 1 -1 0 0 -2 1
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1 0 0 1 -1 0 2 0 -1 1 0 0 1 -1 0 2 0 -1
tnons1 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
tnons2 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
tnons3 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
tnons4 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
tnons5 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
tnons6 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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tnons7 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
tnons8 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
tolvrs 1.00000000E-07
tsmear 1.50000000E-02 Hartree
typat 1 1 2 2
upawu1 0.00000000E+00 0.00000000E+00 Hartree
upawu2 3.00000000E-01 0.00000000E+00 Hartree
upawu3 3.00000000E-01 0.00000000E+00 Hartree
upawu4 3.00000000E-01 0.00000000E+00 Hartree
upawu5 0.00000000E+00 0.00000000E+00 Hartree
upawu6 3.00000000E-01 0.00000000E+00 Hartree
upawu7 3.00000000E-01 0.00000000E+00 Hartree
upawu8 3.00000000E-01 0.00000000E+00 Hartree
usedmatpu1 0
usedmatpu2 3
usedmatpu3 3
usedmatpu4 3
usedmatpu5 3
usedmatpu6 3
usedmatpu7 3
usedmatpu8 3
usepawu1 0
usepawu2 1
usepawu3 1
usepawu4 1
usepawu5 1
usepawu6 1
usepawu7 1
usepawu8 1
useylm 1
wtk1 0.25000 0.50000 0.25000
wtk2 0.25000 0.50000 0.25000
wtk3 0.25000 0.50000 0.25000
wtk4 0.25000 0.50000 0.25000
wtk5 0.25000 0.25000 0.25000 0.25000
wtk6 0.25000 0.25000 0.25000 0.25000
wtk7 0.25000 0.25000 0.25000 0.25000
wtk8 0.25000 0.25000 0.25000 0.25000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0955417460E+00 2.0955417460E+00 -2.0880793867E-33
2.0955417460E+00 2.0955417460E+00 2.0955417460E+00
4.1910834920E+00 4.1910834920E+00 2.0955417460E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.9600000000E+00 3.9600000000E+00 -3.9458981845E-33
3.9600000000E+00 3.9600000000E+00 3.9600000000E+00
7.9200000000E+00 7.9200000000E+00 3.9600000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-2.7710718120E-17 2.7710718120E-17 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 2.5000000000E-01
5.0000000000E-01 5.0000000000E-01 7.5000000000E-01
znucl 28.00000 8.00000
================================================================================
- 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] Gamma and beta cerium: DFT+U calculations of ground-state parameters.
- B. Amadon, F. Jollet and M. Torrent, Phys. Rev. B 77, 155104 (2008).
- Comment: DFT+U calculations, usepawu/=0. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008a
-
- [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] 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
-
- [4] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
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