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.Version 10.2.4.7 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 : Thu 7 Nov 2024.
- ( at 12h38 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_gonze-10.2/tests/Test_suite/v5_t17/t17.abi
- output file -> t17.abo
- root for input files -> t17i
- root for output files -> t17o
DATASET 1 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 16 mffmem = 1 mkmem = 2
mpw = 272 nfft = 8000 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 27 nfftf = 19683
================================================================================
P This job should need less than 7.156 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.135 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 2 : space group R3 2 (#155); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 2
nsppol = 1 nsym = 6 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 32 mffmem = 1 mkmem = 2
mpw = 272 nfft = 8000 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 27 nfftf = 19683
================================================================================
P This job should need less than 8.245 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.268 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 4 nspinor = 2
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 32 mffmem = 1 mkmem = 8
mpw = 272 nfft = 8000 nkpt = 8
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 27 nfftf = 19683
================================================================================
P This job should need less than 17.239 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.065 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 4 : space group R3 2 (#155); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 2
nsppol = 1 nsym = 6 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 32 mffmem = 1 mkmem = 2
mpw = 272 nfft = 8000 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 27 nfftf = 19683
================================================================================
P This job should need less than 8.245 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.268 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 5 : space group R3 2 (#155); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 2
nsppol = 1 nsym = 6 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 32 mffmem = 1 mkmem = 2
mpw = 272 nfft = 8000 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 27 nfftf = 19683
================================================================================
P This job should need less than 8.057 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.268 Mbytes ; DEN or POT disk file : 0.152 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 9.0000000000E+00 9.0000000000E+00 9.0000000000E+00 Bohr
amu 2.08980370E+02
ecut 5.00000000E+00 Hartree
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
ixc 7
jdtset 1 2 3 4 5
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
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
-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
-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
kpt5 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kptopt1 1
kptopt2 4
kptopt3 4
kptopt4 4
kptopt5 4
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.72466966E+01
P mkmem1 2
P mkmem2 2
P mkmem3 8
P mkmem4 2
P mkmem5 2
natom 2
nband1 16
nband2 32
nband3 32
nband4 32
nband5 32
ndtset 5
ngfft 20 20 20
ngfftdg 27 27 27
nkpt1 2
nkpt2 2
nkpt3 8
nkpt4 2
nkpt5 2
nspden1 1
nspden2 1
nspden3 4
nspden4 1
nspden5 1
nspinor1 1
nspinor2 2
nspinor3 2
nspinor4 2
nspinor5 2
nstep1 20
nstep2 20
nstep3 7
nstep4 20
nstep5 20
nsym1 12
nsym2 6
nsym3 1
nsym4 6
nsym5 6
ntypat 1
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 0.000000
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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
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 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000
occ4 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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
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
0.000000 0.000000
pawcpxocc1 1
pawcpxocc2 2
pawcpxocc3 2
pawcpxocc4 2
pawcpxocc5 1
pawecutdg 1.00000000E+01 Hartree
pawspnorb1 0
pawspnorb2 1
pawspnorb3 1
pawspnorb4 1
pawspnorb5 1
prtden 0
prteig 0
prtwf1 1
prtwf2 0
prtwf3 0
prtwf4 0
prtwf5 0
rprim 5.5318805038E-01 0.0000000000E+00 8.3305640920E-01
-2.7659402519E-01 4.7907490470E-01 8.3305640920E-01
-2.7659402519E-01 -4.7907490470E-01 8.3305640920E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 166
spgroup2 155
spgroup3 1
spgroup4 155
spgroup5 155
spinat1 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
spinat3 0.0000000000E+00 0.0000000000E+00 1.2000000000E+00
0.0000000000E+00 1.1000000000E+00 0.0000000000E+00
spinat4 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 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spnorbscl1 1.0000000000E+00
spnorbscl2 1.0000000000E+00
spnorbscl3 1.0000000000E+00
spnorbscl4 5.0000000000E-01
spnorbscl5 1.0000000000E+00
symafm1 1 1 1 1 1 1 1 1 1 1
1 1
symafm2 1 1 1 1 1 1
symafm3 1
symafm4 1 1 1 1 1 1
symafm5 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
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
symrel2 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 0 -1 0 -1 0 -1 0 0
symrel3 1 0 0 0 1 0 0 0 1
symrel4 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 0 -1 0 -1 0 -1 0 0
symrel5 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 0 -1 0 -1 0 -1 0 0
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000
tnons4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tolvrs 1.00000000E-07
typat 1 1
useylm 1
wtk1 0.25000 0.75000
wtk2 0.25000 0.75000
wtk3 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk4 0.25000 0.75000
wtk5 0.25000 0.75000
xangst -1.3096941300E-18 -2.5642383897E-17 2.7494845596E+00
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
xcart -2.4749632235E-18 -4.8457082961E-17 5.1957728242E+00
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
xred 2.3100000000E-01 2.3100000000E-01 2.3100000000E-01
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
znucl 83.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 2, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 272, }
cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
electrons: {nelect: 3.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-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)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
Unit cell volume ucvol= 4.8283574E+02 bohr^3
Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 5.000 => boxcut(ratio)= 2.21156
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= 6.113754 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 10.000 => boxcut(ratio)= 2.02940
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_gonze-10.2/tests/Pspdir/83bi.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_gonze-10.2/tests/Pspdir/83bi.paw
- Paw atomic data for element Bi - Generated by AtomPAW + AtomPAW2Abinit v3.2.1
- 83.00000 15.00000 20080829 znucl, zion, pspdat
7 7 2 0 1509 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.60648143
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1509 , AA= 0.83004E-04 BB= 0.68893E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1504 , AA= 0.83004E-04 BB= 0.68893E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1583 , AA= 0.83004E-04 BB= 0.68893E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1699 , AA= 0.83004E-04 BB= 0.68893E-02
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
Radial grid used for pseudo valence density is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
3.09393003E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 254.750 254.561
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -143.97096468223 -1.440E+02 8.291E-02 4.969E-01
ETOT 2 -144.13354510048 -1.626E-01 2.750E-03 1.361E-02
ETOT 3 -144.13450348866 -9.584E-04 1.210E-04 7.199E-03
ETOT 4 -144.13450310232 3.863E-07 2.343E-05 1.472E-04
ETOT 5 -144.13449144040 1.166E-05 2.665E-06 3.782E-05
ETOT 6 -144.13449360559 -2.165E-06 4.195E-07 1.194E-05
ETOT 7 -144.13449410371 -4.981E-07 4.851E-08 1.236E-06
ETOT 8 -144.13449407522 2.849E-08 1.613E-08 5.118E-08
At SCF step 8 nres2 = 5.12E-08 < tolvrs= 1.00E-07 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.97951619E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.97951619E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.22447586E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.9786925, 0.0000000, 7.4975077, ]
- [ -2.4893462, 4.3116741, 7.4975077, ]
- [ -2.4893462, -4.3116741, 7.4975077, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 4.8283574E+02
convergence: {deltae: 2.849E-08, res2: 5.118E-08, residm: 1.613E-08, diffor: null, }
etotal : -1.44134494E+02
entropy : 0.00000000E+00
fermie : 1.21568790E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.97951619E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.97951619E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.22447586E-03, ]
pressure_GPa: -2.3717E+02
xred :
- [ 2.3100E-01, 2.3100E-01, 2.3100E-01, Bi]
- [ -2.3100E-01, -2.3100E-01, -2.3100E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -2.99759670E-19, -4.05806820E-19, 4.74535827E-03, ]
- [ 2.99759670E-19, 4.05806820E-19, -4.74535827E-03, ]
force_length_stats: {min: 4.74535827E-03, max: 4.74535827E-03, mean: 4.74535827E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.60648 12.82120034
2 2.60648 12.82120034
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 13.064747606975750
Compensation charge over fine fft grid = 13.064252461462221
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.30326 -2.96096 0.00000 -0.00030 0.00000 0.00000 0.00185 0.00000 0.00000 0.00000 0.00008 0.00000 ...
-2.96096 6.61022 0.00000 0.00071 0.00000 0.00000 -0.00392 0.00000 0.00000 0.00000 -0.00011 0.00000 ...
0.00000 0.00000 0.25867 0.00000 0.00000 -1.17989 0.00000 0.00000 0.00009 0.00013 0.00000 0.00000 ...
-0.00030 0.00071 0.00000 0.25886 0.00000 0.00000 -1.18060 0.00000 0.00000 0.00000 0.00002 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.25867 0.00000 0.00000 -1.17989 0.00000 0.00000 0.00000 0.00013 ...
0.00000 0.00000 -1.17989 0.00000 0.00000 5.26942 0.00000 0.00000 -0.00018 -0.00016 0.00000 0.00000 ...
0.00185 -0.00392 0.00000 -1.18060 0.00000 0.00000 5.27311 0.00000 0.00000 0.00000 0.00008 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.17989 0.00000 0.00000 5.26942 0.00000 0.00000 0.00000 -0.00016 ...
0.00000 0.00000 0.00009 0.00000 0.00000 -0.00018 0.00000 0.00000 -0.80507 -0.00011 0.00000 0.00000 ...
0.00000 0.00000 0.00013 0.00000 0.00000 -0.00016 0.00000 0.00000 -0.00011 -0.80563 0.00000 0.00000 ...
0.00008 -0.00011 0.00000 0.00002 0.00000 0.00000 0.00008 0.00000 0.00000 0.00000 -0.80574 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00013 0.00000 0.00000 -0.00016 0.00000 0.00000 0.00000 -0.80563 ...
... only 12 components have been written...
Atom # 2
1.30326 -2.96096 0.00000 0.00030 0.00000 0.00000 -0.00185 0.00000 0.00000 0.00000 0.00008 0.00000 ...
-2.96096 6.61022 0.00000 -0.00071 0.00000 0.00000 0.00392 0.00000 0.00000 0.00000 -0.00011 0.00000 ...
0.00000 0.00000 0.25867 0.00000 0.00000 -1.17989 0.00000 0.00000 -0.00009 -0.00013 0.00000 0.00000 ...
0.00030 -0.00071 0.00000 0.25886 0.00000 0.00000 -1.18060 0.00000 0.00000 0.00000 -0.00002 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.25867 0.00000 0.00000 -1.17989 0.00000 0.00000 0.00000 -0.00013 ...
0.00000 0.00000 -1.17989 0.00000 0.00000 5.26942 0.00000 0.00000 0.00018 0.00016 0.00000 0.00000 ...
-0.00185 0.00392 0.00000 -1.18060 0.00000 0.00000 5.27311 0.00000 0.00000 0.00000 -0.00008 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.17989 0.00000 0.00000 5.26942 0.00000 0.00000 0.00000 0.00016 ...
0.00000 0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000 0.00000 -0.80507 -0.00011 0.00000 0.00000 ...
0.00000 0.00000 -0.00013 0.00000 0.00000 0.00016 0.00000 0.00000 -0.00011 -0.80563 0.00000 0.00000 ...
0.00008 -0.00011 0.00000 -0.00002 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00000 -0.80574 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 0.00016 0.00000 0.00000 0.00000 -0.80563 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
2.00785 -0.02577 0.00000 0.00785 0.00000 0.00000 -0.00130 0.00000 0.00000 0.00000 0.00204 0.00000 ...
-0.02577 0.00195 0.00000 -0.00490 0.00000 0.00000 -0.00030 0.00000 0.00000 0.00000 0.00340 0.00000 ...
0.00000 0.00000 1.12128 0.00000 0.00000 0.00463 0.00000 0.00000 0.00984 0.00959 0.00000 0.00000 ...
0.00785 -0.00490 0.00000 1.00231 0.00000 0.00000 0.00394 0.00000 0.00000 0.00000 0.00013 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.12128 0.00000 0.00000 0.00463 0.00000 0.00000 0.00000 0.00959 ...
0.00000 0.00000 0.00463 0.00000 0.00000 0.00081 0.00000 0.00000 -0.00137 -0.00095 0.00000 0.00000 ...
-0.00130 -0.00030 0.00000 0.00394 0.00000 0.00000 0.00057 0.00000 0.00000 0.00000 0.00123 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00463 0.00000 0.00000 0.00081 0.00000 0.00000 0.00000 -0.00095 ...
0.00000 0.00000 0.00984 0.00000 0.00000 -0.00137 0.00000 0.00000 2.02470 0.00085 0.00000 0.00000 ...
0.00000 0.00000 0.00959 0.00000 0.00000 -0.00095 0.00000 0.00000 0.00085 2.02406 0.00000 0.00000 ...
0.00204 0.00340 0.00000 0.00013 0.00000 0.00000 0.00123 0.00000 0.00000 0.00000 2.02416 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00959 0.00000 0.00000 -0.00095 0.00000 0.00000 0.00000 2.02406 ...
... only 12 components have been written...
Atom # 2
2.00785 -0.02577 0.00000 -0.00785 0.00000 0.00000 0.00130 0.00000 0.00000 0.00000 0.00204 0.00000 ...
-0.02577 0.00195 0.00000 0.00490 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 0.00340 0.00000 ...
0.00000 0.00000 1.12128 0.00000 0.00000 0.00463 0.00000 0.00000 -0.00984 -0.00959 0.00000 0.00000 ...
-0.00785 0.00490 0.00000 1.00231 0.00000 0.00000 0.00394 0.00000 0.00000 0.00000 -0.00013 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.12128 0.00000 0.00000 0.00463 0.00000 0.00000 0.00000 -0.00959 ...
0.00000 0.00000 0.00463 0.00000 0.00000 0.00081 0.00000 0.00000 0.00137 0.00095 0.00000 0.00000 ...
0.00130 0.00030 0.00000 0.00394 0.00000 0.00000 0.00057 0.00000 0.00000 0.00000 -0.00123 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00463 0.00000 0.00000 0.00081 0.00000 0.00000 0.00000 0.00095 ...
0.00000 0.00000 -0.00984 0.00000 0.00000 0.00137 0.00000 0.00000 2.02470 0.00085 0.00000 0.00000 ...
0.00000 0.00000 -0.00959 0.00000 0.00000 0.00095 0.00000 0.00000 0.00085 2.02406 0.00000 0.00000 ...
0.00204 0.00340 0.00000 -0.00013 0.00000 0.00000 -0.00123 0.00000 0.00000 0.00000 2.02416 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00959 0.00000 0.00000 0.00095 0.00000 0.00000 0.00000 2.02406 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 79.271E-11; max= 16.133E-09
reduced coordinates (array xred) for 2 atoms
0.231000000000 0.231000000000 0.231000000000
-0.231000000000 -0.231000000000 -0.231000000000
rms dE/dt= 3.5578E-02; max dE/dt= 3.5578E-02; dE/dt below (all hartree)
1 -0.035578360110 -0.035578360110 -0.035578360110
2 0.035578360110 0.035578360110 0.035578360110
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 2.74948455957311
2 0.00000000000000 0.00000000000000 -2.74948455957311
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00474535827306
2 0.00000000000000 0.00000000000000 -0.00474535827306
frms,max,avg= 2.7397339E-03 4.7453583E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.24401611298702
2 0.00000000000000 0.00000000000000 -0.24401611298702
frms,max,avg= 1.4088277E-01 2.4401611E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
= 4.762594877310 4.762594877310 4.762594877310 angstroms
Fermi (or HOMO) energy (hartree) = 0.12157 Average Vxc (hartree)= -0.36013
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 16, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.69813 -0.69427 -0.69427 -0.69131 -0.69131 -0.69036 -0.68639 -0.68639
-0.68100 -0.68100 -0.30901 -0.16354 0.11573 0.12157 0.12157 0.21108
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.39974350584879E+01
hartree : 2.83473521583585E+01
xc : -1.48548221114356E+01
Ewald energy : -1.01752594990660E+02
psp_core : 6.40783148571284E+00
local_psp : -8.58062421398823E+01
spherical_terms : 9.52640770595447E+00
total_energy : -1.44134632833464E+02
total_energy_eV : -3.92210282155155E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.40694497444037E+01
Ewald energy : -1.01752594990660E+02
psp_core : 6.40783148571284E+00
xc_dc : -2.38553048305580E+01
spherical_terms : -1.08649759953097E+01
total_energy_dc : -1.44134494075218E+02
total_energy_dc_eV : -3.92209904574766E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.97951619E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.97951619E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.22447586E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.3717E+02 GPa]
- sigma(1 1)= 2.34765432E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.34765432E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.41972393E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 2, mband: 32, nsppol: 1, nspinor: 2, nspden: 1, mpw: 272, }
cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
electrons: {nelect: 3.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
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)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
Unit cell volume ucvol= 4.8283574E+02 bohr^3
Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 5.000 => boxcut(ratio)= 2.21156
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= 6.113754 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 10.000 => boxcut(ratio)= 2.02940
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t17o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 254.750 254.561
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -144.19319705715 -1.442E+02 6.535E-05 8.144E-03
ETOT 2 -144.19293609538 2.610E-04 7.869E-08 1.175E-03
ETOT 3 -144.19288561183 5.048E-05 3.061E-07 4.078E-05
ETOT 4 -144.19288621125 -5.994E-07 2.766E-08 9.680E-06
ETOT 5 -144.19288664057 -4.293E-07 1.701E-09 3.895E-06
ETOT 6 -144.19288660874 3.183E-08 3.715E-10 3.252E-07
ETOT 7 -144.19288660134 7.404E-09 8.483E-11 3.389E-08
At SCF step 7 nres2 = 3.39E-08 < tolvrs= 1.00E-07 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.93266228E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.93266228E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.19720067E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.9786925, 0.0000000, 7.4975077, ]
- [ -2.4893462, 4.3116741, 7.4975077, ]
- [ -2.4893462, -4.3116741, 7.4975077, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 4.8283574E+02
convergence: {deltae: 7.404E-09, res2: 3.389E-08, residm: 8.483E-11, diffor: null, }
etotal : -1.44192887E+02
entropy : 0.00000000E+00
fermie : 1.47201606E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.93266228E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.93266228E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.19720067E-03, ]
pressure_GPa: -2.3598E+02
xred :
- [ 2.3100E-01, 2.3100E-01, 2.3100E-01, Bi]
- [ -2.3100E-01, -2.3100E-01, -2.3100E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -2.68858416E-20, 1.08099660E-19, -1.50657160E-03, ]
- [ 2.68858416E-20, -1.08099660E-19, 1.50657160E-03, ]
force_length_stats: {min: 1.50657160E-03, max: 1.50657160E-03, mean: 1.50657160E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.60648 12.85859809
2 2.60648 12.85859809
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 12.995116365152919
Compensation charge over fine fft grid = 12.994731951733137
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
1.30050 -2.95360 0.00000 -0.00011 0.00000 0.00000 0.00078 0.00000 0.00000 0.00000 0.00007 0.00000 ...
-2.95360 6.58881 0.00000 0.00030 0.00000 0.00000 -0.00130 0.00000 0.00000 0.00000 -0.00009 0.00000 ...
0.00000 0.00000 0.25831 0.00000 0.00000 -1.17757 0.00000 0.00000 0.00008 0.00022 0.00000 0.00000 ...
-0.00011 0.00030 0.00000 0.25848 0.00000 0.00000 -1.17820 0.00000 0.00000 0.00000 0.00014 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.25831 0.00000 0.00000 -1.17757 0.00000 0.00000 0.00000 0.00022 ...
0.00000 0.00000 -1.17757 0.00000 0.00000 5.25434 0.00000 0.00000 -0.00017 -0.00047 0.00000 0.00000 ...
0.00078 -0.00130 0.00000 -1.17820 0.00000 0.00000 5.25755 0.00000 0.00000 0.00000 -0.00030 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.17757 0.00000 0.00000 5.25434 0.00000 0.00000 0.00000 -0.00047 ...
0.00000 0.00000 0.00008 0.00000 0.00000 -0.00017 0.00000 0.00000 -0.79930 -0.00012 0.00000 0.00000 ...
0.00000 0.00000 0.00022 0.00000 0.00000 -0.00047 0.00000 0.00000 -0.00012 -0.79978 0.00000 0.00000 ...
0.00007 -0.00009 0.00000 0.00014 0.00000 0.00000 -0.00030 0.00000 0.00000 0.00000 -0.79986 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00022 0.00000 0.00000 -0.00047 0.00000 0.00000 0.00000 -0.79978 ...
... 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 -0.01963 -0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.01963 0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.08109 -0.00000 -0.00000 -0.33501 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.08109 0.00000 0.00000 0.33501 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.02196 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02196 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component dwn-dwn
=== REAL PART:
1.30050 -2.95360 0.00000 -0.00011 0.00000 0.00000 0.00078 0.00000 0.00000 0.00000 0.00007 0.00000 ...
-2.95360 6.58881 0.00000 0.00030 0.00000 0.00000 -0.00130 0.00000 0.00000 0.00000 -0.00009 0.00000 ...
0.00000 0.00000 0.25831 0.00000 0.00000 -1.17757 0.00000 0.00000 0.00008 0.00022 0.00000 0.00000 ...
-0.00011 0.00030 0.00000 0.25848 0.00000 0.00000 -1.17820 0.00000 0.00000 0.00000 0.00014 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.25831 0.00000 0.00000 -1.17757 0.00000 0.00000 0.00000 0.00022 ...
0.00000 0.00000 -1.17757 0.00000 0.00000 5.25434 0.00000 0.00000 -0.00017 -0.00047 0.00000 0.00000 ...
0.00078 -0.00130 0.00000 -1.17820 0.00000 0.00000 5.25755 0.00000 0.00000 0.00000 -0.00030 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.17757 0.00000 0.00000 5.25434 0.00000 0.00000 0.00000 -0.00047 ...
0.00000 0.00000 0.00008 0.00000 0.00000 -0.00017 0.00000 0.00000 -0.79930 -0.00012 0.00000 0.00000 ...
0.00000 0.00000 0.00022 0.00000 0.00000 -0.00047 0.00000 0.00000 -0.00012 -0.79978 0.00000 0.00000 ...
0.00007 -0.00009 0.00000 0.00014 0.00000 0.00000 -0.00030 0.00000 0.00000 0.00000 -0.79986 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00022 0.00000 0.00000 -0.00047 0.00000 0.00000 0.00000 -0.79978 ...
... 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 0.01963 -0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.01963 0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.08109 -0.00000 -0.00000 0.33501 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.02196 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 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 0.01963 0.00000 0.00000 -0.08109 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.01963 0.00000 0.00000 0.08109 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.08109 0.00000 0.00000 0.33501 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02196 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03803 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 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 0.01963 -0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.01963 -0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.08109 0.00000 -0.00000 0.33501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.02196 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.03803 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 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 -0.01963 0.00000 0.00000 0.08109 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01963 0.00000 0.00000 -0.08109 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.08109 0.00000 0.00000 0.33501 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02196 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03803 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 0.01963 -0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.01963 -0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.08109 0.00000 -0.00000 0.33501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.02196 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.03803 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 2 - Component up-up
=== REAL PART:
1.30050 -2.95360 0.00000 0.00011 0.00000 0.00000 -0.00078 0.00000 0.00000 0.00000 0.00007 0.00000 ...
-2.95360 6.58881 0.00000 -0.00030 0.00000 0.00000 0.00130 0.00000 0.00000 0.00000 -0.00009 0.00000 ...
0.00000 0.00000 0.25831 0.00000 0.00000 -1.17757 0.00000 0.00000 -0.00008 -0.00022 0.00000 0.00000 ...
0.00011 -0.00030 0.00000 0.25848 0.00000 0.00000 -1.17820 0.00000 0.00000 0.00000 -0.00014 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.25831 0.00000 0.00000 -1.17757 0.00000 0.00000 0.00000 -0.00022 ...
0.00000 0.00000 -1.17757 0.00000 0.00000 5.25434 0.00000 0.00000 0.00017 0.00047 0.00000 0.00000 ...
-0.00078 0.00130 0.00000 -1.17820 0.00000 0.00000 5.25755 0.00000 0.00000 0.00000 0.00030 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.17757 0.00000 0.00000 5.25434 0.00000 0.00000 0.00000 0.00047 ...
0.00000 0.00000 -0.00008 0.00000 0.00000 0.00017 0.00000 0.00000 -0.79930 -0.00012 0.00000 0.00000 ...
0.00000 0.00000 -0.00022 0.00000 0.00000 0.00047 0.00000 0.00000 -0.00012 -0.79978 0.00000 0.00000 ...
0.00007 -0.00009 0.00000 -0.00014 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 -0.79986 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00047 0.00000 0.00000 0.00000 -0.79978 ...
... 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 -0.01963 -0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.01963 0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.08109 -0.00000 -0.00000 -0.33501 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.08109 0.00000 0.00000 0.33501 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.02196 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02196 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 2 - Component dwn-dwn
=== REAL PART:
1.30050 -2.95360 0.00000 0.00011 0.00000 0.00000 -0.00078 0.00000 0.00000 0.00000 0.00007 0.00000 ...
-2.95360 6.58881 0.00000 -0.00030 0.00000 0.00000 0.00130 0.00000 0.00000 0.00000 -0.00009 0.00000 ...
0.00000 0.00000 0.25831 0.00000 0.00000 -1.17757 0.00000 0.00000 -0.00008 -0.00022 0.00000 0.00000 ...
0.00011 -0.00030 0.00000 0.25848 0.00000 0.00000 -1.17820 0.00000 0.00000 0.00000 -0.00014 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.25831 0.00000 0.00000 -1.17757 0.00000 0.00000 0.00000 -0.00022 ...
0.00000 0.00000 -1.17757 0.00000 0.00000 5.25434 0.00000 0.00000 0.00017 0.00047 0.00000 0.00000 ...
-0.00078 0.00130 0.00000 -1.17820 0.00000 0.00000 5.25755 0.00000 0.00000 0.00000 0.00030 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.17757 0.00000 0.00000 5.25434 0.00000 0.00000 0.00000 0.00047 ...
0.00000 0.00000 -0.00008 0.00000 0.00000 0.00017 0.00000 0.00000 -0.79930 -0.00012 0.00000 0.00000 ...
0.00000 0.00000 -0.00022 0.00000 0.00000 0.00047 0.00000 0.00000 -0.00012 -0.79978 0.00000 0.00000 ...
0.00007 -0.00009 0.00000 -0.00014 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 -0.79986 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00047 0.00000 0.00000 0.00000 -0.79978 ...
... 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 0.01963 -0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.01963 0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.08109 -0.00000 -0.00000 0.33501 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.02196 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 2 - 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 0.01963 0.00000 0.00000 -0.08109 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.01963 0.00000 0.00000 0.08109 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.08109 0.00000 0.00000 0.33501 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02196 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03803 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 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 0.01963 -0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.01963 -0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.08109 0.00000 -0.00000 0.33501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.02196 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.03803 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 2 - 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 -0.01963 0.00000 0.00000 0.08109 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01963 0.00000 0.00000 -0.08109 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.08109 0.00000 0.00000 0.33501 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02196 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03803 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 0.01963 -0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.01963 -0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.08109 0.00000 -0.00000 0.33501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.02196 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.03803 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
=== REAL PART:
2.00437 -0.02340 0.00000 -0.00101 -0.00000 0.00000 -0.00138 -0.00000 -0.00000 0.00000 0.00197 0.00000 ...
-0.02340 0.00186 0.00000 -0.00309 0.00000 0.00000 -0.00032 0.00000 0.00000 0.00000 0.00345 0.00000 ...
0.00000 0.00000 1.10131 0.00000 0.00000 -0.00642 0.00000 -0.00000 0.00966 0.00959 0.00000 0.00000 ...
-0.00101 -0.00309 0.00000 0.98267 0.00000 0.00000 -0.00868 0.00000 -0.00000 0.00000 0.00269 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 1.10131 0.00000 0.00000 -0.00642 -0.00000 -0.00000 0.00000 0.00959 ...
0.00000 0.00000 -0.00642 0.00000 0.00000 0.00259 0.00000 -0.00000 -0.00144 -0.00114 0.00000 0.00000 ...
-0.00138 -0.00032 0.00000 -0.00868 0.00000 0.00000 0.00240 0.00000 0.00000 0.00000 0.00097 -0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 -0.00642 -0.00000 0.00000 0.00259 0.00000 -0.00000 0.00000 -0.00114 ...
-0.00000 0.00000 0.00966 -0.00000 -0.00000 -0.00144 0.00000 0.00000 2.02353 0.00086 0.00000 0.00000 ...
0.00000 0.00000 0.00959 0.00000 -0.00000 -0.00114 0.00000 -0.00000 0.00086 2.02291 0.00000 -0.00000 ...
0.00197 0.00345 0.00000 0.00269 0.00000 0.00000 0.00097 0.00000 0.00000 0.00000 2.02300 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00959 0.00000 -0.00000 -0.00114 0.00000 -0.00000 -0.00000 2.02291 ...
... 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 0.00095 -0.00000 -0.00000 -0.00004 -0.00000 -0.00000 -0.00037 -0.00005 -0.00000 0.00000 ...
0.00000 0.00000 -0.00019 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00004 -0.00012 -0.00000 0.00000 ...
-0.00095 0.00019 0.00000 0.15489 0.00000 -0.00000 -0.03261 -0.00004 0.00000 0.00000 -0.00038 -0.00072 ...
0.00000 0.00000 -0.15489 0.00000 -0.00000 0.03112 -0.00000 -0.00000 0.00081 0.00051 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00004 0.00000 0.00000 0.00106 -0.00072 0.00000 -0.00000 ...
0.00004 0.00001 0.00000 -0.03112 0.00004 -0.00000 0.00128 -0.00000 0.00000 0.00000 0.00001 -0.00003 ...
0.00000 0.00000 0.03261 0.00000 -0.00000 -0.00128 -0.00000 -0.00000 0.00047 0.00035 -0.00000 0.00000 ...
0.00000 0.00000 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00000 ...
0.00037 -0.00004 -0.00000 -0.00081 -0.00106 -0.00000 -0.00047 -0.00002 -0.00000 -0.00000 -0.00007 0.00093 ...
0.00005 0.00012 -0.00000 -0.00051 0.00072 -0.00000 -0.00035 0.00003 0.00000 -0.00000 0.00160 -0.00000 ...
0.00000 0.00000 0.00038 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00007 -0.00160 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00072 -0.00000 0.00000 0.00003 -0.00000 0.00000 -0.00093 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 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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 -0.00095 -0.00000 -0.00000 0.00004 0.00000 0.00000 0.00000 0.00005 ...
-0.00000 0.00000 -0.00000 -0.00000 0.00019 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00012 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00000 -0.00000 -0.00106 0.00072 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.15489 -0.00000 0.00000 -0.03112 0.00000 0.00000 -0.00000 -0.00051 ...
0.00095 -0.00019 0.00000 -0.15489 -0.00000 -0.00000 0.03261 -0.00004 0.00000 0.00000 0.00038 -0.00072 ...
0.00000 0.00000 -0.00004 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 -0.03261 -0.00000 0.00000 0.00128 0.00000 0.00000 0.00000 -0.00035 ...
-0.00004 -0.00001 0.00000 0.03112 0.00004 0.00000 -0.00128 0.00000 0.00000 0.00000 -0.00001 -0.00003 ...
-0.00000 -0.00000 0.00106 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00093 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00072 -0.00000 -0.00000 -0.00003 -0.00000 -0.00000 0.00093 0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00038 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00160 ...
-0.00005 -0.00012 -0.00000 0.00051 0.00072 -0.00000 0.00035 0.00003 0.00000 0.00000 -0.00160 -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 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 -0.08283 -0.00000 0.00000 0.03352 0.00000 -0.00000 -0.00000 0.00101 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.08283 -0.00000 0.00000 -0.03352 -0.00000 -0.00000 0.00126 -0.00101 -0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.03352 0.00000 -0.00000 -0.00122 -0.00000 -0.00000 -0.00000 0.00039 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 -0.03352 -0.00000 0.00000 0.00122 0.00000 0.00000 -0.00039 -0.00039 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00126 0.00000 0.00000 0.00039 0.00000 0.00000 -0.00000 0.00005 ...
0.00000 -0.00000 0.00000 0.00000 0.00101 0.00000 0.00000 0.00039 -0.00000 -0.00000 -0.00000 -0.00085 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00101 0.00000 0.00000 -0.00039 -0.00000 0.00000 -0.00005 0.00085 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 2 - Component dens (n)
=== REAL PART:
2.00437 -0.02340 0.00000 0.00101 0.00000 0.00000 0.00138 0.00000 0.00000 -0.00000 0.00197 0.00000 ...
-0.02340 0.00186 0.00000 0.00309 0.00000 0.00000 0.00032 0.00000 -0.00000 0.00000 0.00345 0.00000 ...
0.00000 0.00000 1.10131 0.00000 -0.00000 -0.00642 0.00000 0.00000 -0.00966 -0.00959 0.00000 0.00000 ...
0.00101 0.00309 0.00000 0.98267 0.00000 0.00000 -0.00868 0.00000 -0.00000 0.00000 -0.00269 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 1.10131 -0.00000 0.00000 -0.00642 -0.00000 -0.00000 0.00000 -0.00959 ...
0.00000 0.00000 -0.00642 0.00000 -0.00000 0.00259 -0.00000 0.00000 0.00144 0.00114 0.00000 0.00000 ...
0.00138 0.00032 0.00000 -0.00868 0.00000 -0.00000 0.00240 0.00000 0.00000 0.00000 -0.00097 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00642 0.00000 0.00000 0.00259 0.00000 -0.00000 -0.00000 0.00114 ...
0.00000 -0.00000 -0.00966 -0.00000 -0.00000 0.00144 0.00000 0.00000 2.02353 0.00086 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00959 0.00000 -0.00000 0.00114 0.00000 -0.00000 0.00086 2.02291 0.00000 0.00000 ...
0.00197 0.00345 0.00000 -0.00269 0.00000 0.00000 -0.00097 -0.00000 -0.00000 0.00000 2.02300 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00959 0.00000 0.00000 0.00114 -0.00000 0.00000 -0.00000 2.02291 ...
... 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 # 2 - 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 -0.00095 0.00000 -0.00000 0.00004 0.00000 -0.00000 -0.00037 -0.00005 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00019 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00004 -0.00012 0.00000 -0.00000 ...
0.00095 -0.00019 -0.00000 0.15489 0.00000 0.00000 -0.03261 -0.00004 0.00000 0.00000 0.00038 0.00072 ...
-0.00000 -0.00000 -0.15489 -0.00000 0.00000 0.03112 -0.00000 0.00000 -0.00081 -0.00051 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00004 -0.00000 -0.00000 -0.00106 0.00072 0.00000 -0.00000 ...
-0.00004 -0.00001 -0.00000 -0.03112 0.00004 0.00000 0.00128 -0.00000 0.00000 0.00000 -0.00001 0.00003 ...
-0.00000 -0.00000 0.03261 0.00000 0.00000 -0.00128 -0.00000 0.00000 -0.00047 -0.00035 0.00000 0.00000 ...
0.00000 0.00000 0.00004 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00003 0.00000 -0.00000 ...
0.00037 -0.00004 -0.00000 0.00081 0.00106 -0.00000 0.00047 0.00002 0.00000 0.00000 -0.00007 0.00093 ...
0.00005 0.00012 -0.00000 0.00051 -0.00072 -0.00000 0.00035 -0.00003 -0.00000 0.00000 0.00160 -0.00000 ...
-0.00000 -0.00000 -0.00038 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00007 -0.00160 -0.00000 0.00000 ...
0.00000 0.00000 -0.00072 -0.00000 0.00000 -0.00003 -0.00000 0.00000 -0.00093 0.00000 -0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 2 - 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 0.00095 -0.00000 0.00000 -0.00004 -0.00000 -0.00000 0.00000 0.00005 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00019 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00012 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00004 -0.00000 0.00000 0.00106 -0.00072 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 0.15489 0.00000 0.00000 -0.03112 0.00000 0.00000 -0.00000 0.00051 ...
-0.00095 0.00019 0.00000 -0.15489 -0.00000 0.00000 0.03261 -0.00004 0.00000 0.00000 -0.00038 0.00072 ...
0.00000 0.00000 -0.00004 -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 -0.03261 0.00000 -0.00000 0.00128 0.00000 0.00000 0.00000 0.00035 ...
0.00004 0.00001 -0.00000 0.03112 0.00004 0.00000 -0.00128 0.00000 0.00000 0.00000 0.00001 0.00003 ...
0.00000 0.00000 -0.00106 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00093 0.00000 0.00000 ...
0.00000 0.00000 0.00072 -0.00000 -0.00000 0.00003 -0.00000 -0.00000 0.00093 0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 0.00038 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00160 ...
-0.00005 -0.00012 -0.00000 -0.00051 -0.00072 -0.00000 -0.00035 -0.00003 -0.00000 -0.00000 -0.00160 -0.00000 ...
... only 12 components have been written...
Atom # 2 - 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 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.08283 0.00000 0.00000 0.03352 0.00000 -0.00000 -0.00000 -0.00101 ...
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.08283 0.00000 -0.00000 -0.03352 -0.00000 0.00000 -0.00126 0.00101 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.03352 -0.00000 -0.00000 -0.00122 -0.00000 -0.00000 -0.00000 -0.00039 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.03352 -0.00000 -0.00000 0.00122 0.00000 -0.00000 0.00039 0.00039 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00126 0.00000 -0.00000 -0.00039 -0.00000 -0.00000 -0.00000 0.00005 ...
0.00000 -0.00000 0.00000 0.00000 -0.00101 0.00000 -0.00000 -0.00039 0.00000 0.00000 -0.00000 -0.00085 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00101 0.00000 0.00000 0.00039 0.00000 0.00000 -0.00005 0.00085 0.00000 0.00000 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.896E-12; max= 84.828E-12
reduced coordinates (array xred) for 2 atoms
0.231000000000 0.231000000000 0.231000000000
-0.231000000000 -0.231000000000 -0.231000000000
rms dE/dt= 1.1296E-02; max dE/dt= 1.1296E-02; dE/dt below (all hartree)
1 0.011295532169 0.011295532169 0.011295532169
2 -0.011295532169 -0.011295532169 -0.011295532169
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 2.74948455957311
2 0.00000000000000 0.00000000000000 -2.74948455957311
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 -0.00150657160314
2 0.00000000000000 -0.00000000000000 0.00150657160314
frms,max,avg= 8.6981952E-04 1.5065716E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 -0.07747102018043
2 0.00000000000000 -0.00000000000000 0.07747102018043
frms,max,avg= 4.4727914E-02 7.7471020E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
= 4.762594877310 4.762594877310 4.762594877310 angstroms
Fermi (or HOMO) energy (hartree) = 0.14720 Average Vxc (hartree)= -0.35922
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 32, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.75253 -0.75253 -0.74902 -0.74902 -0.74412 -0.74412 -0.74327 -0.74327
-0.64579 -0.64579 -0.64311 -0.64311 -0.64181 -0.64181 -0.63970 -0.63970
-0.63681 -0.63681 -0.63520 -0.63520 -0.30594 -0.30594 -0.16057 -0.16057
0.06890 0.06890 0.12757 0.12757 0.14720 0.14720 0.17716 0.17716
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.41555885458711E+01
hartree : 2.85103323508133E+01
xc : -1.48824715239474E+01
Ewald energy : -1.01752594990660E+02
psp_core : 6.40783148571284E+00
local_psp : -8.60368573727935E+01
spherical_terms : 9.40548069180657E+00
total_energy : -1.44192690813197E+02
total_energy_eV : -3.92368265952420E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.39637965027502E+01
Ewald energy : -1.01752594990660E+02
psp_core : 6.40783148571284E+00
xc_dc : -2.40095804990211E+01
spherical_terms : -1.08747460946176E+01
total_energy_dc : -1.44192886601336E+02
total_energy_dc_eV : -3.92368798719040E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.93266228E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.93266228E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.19720067E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.3598E+02 GPa]
- sigma(1 1)= 2.33386943E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.33386943E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.41169930E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 8, mband: 32, nsppol: 1, nspinor: 2, nspden: 4, mpw: 272, }
cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
electrons: {nelect: 3.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
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)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
Unit cell volume ucvol= 4.8283574E+02 bohr^3
Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 5.000 => boxcut(ratio)= 2.21156
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= 6.113754 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 10.000 => boxcut(ratio)= 2.02940
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t17o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 254.750 254.561
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 17, nstep: 7, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -144.04117401365 -1.440E+02 3.143E-01 6.357E-02
ETOT 2 -144.19405877478 -1.529E-01 1.162E-03 7.700E-03
ETOT 3 -144.19290268603 1.156E-03 3.682E-05 1.353E-03
ETOT 4 -144.19288846718 1.422E-05 2.652E-06 1.574E-04
ETOT 5 -144.19288654366 1.924E-06 2.402E-06 3.231E-05
ETOT 6 -144.19288683929 -2.956E-07 3.024E-06 5.264E-06
ETOT 7 -144.19288641390 4.254E-07 7.940E-07 1.273E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.92996567E-03 sigma(3 2)= 1.01896268E-08
sigma(2 2)= 7.93175552E-03 sigma(3 1)= 4.51631051E-07
sigma(3 3)= 8.19430248E-03 sigma(2 1)= -8.19806247E-08
scprqt: WARNING -
nstep= 7 was not enough SCF cycles to converge;
density residual= 1.273E-06 exceeds tolvrs= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.9786925, 0.0000000, 7.4975077, ]
- [ -2.4893462, 4.3116741, 7.4975077, ]
- [ -2.4893462, -4.3116741, 7.4975077, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 4.8283574E+02
convergence: {deltae: 4.254E-07, res2: 1.273E-06, residm: 7.940E-07, diffor: null, }
etotal : -1.44192886E+02
entropy : 0.00000000E+00
fermie : 1.47213310E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.92996567E-03, -8.19806247E-08, 4.51631051E-07, ]
- [ -8.19806247E-08, 7.93175552E-03, 1.01896268E-08, ]
- [ 4.51631051E-07, 1.01896268E-08, 8.19430248E-03, ]
pressure_GPa: -2.3592E+02
xred :
- [ 2.3100E-01, 2.3100E-01, 2.3100E-01, Bi]
- [ -2.3100E-01, -2.3100E-01, -2.3100E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -2.72069025E-04, -4.03637095E-05, -2.10118268E-03, ]
- [ 2.72069025E-04, 4.03637095E-05, 2.10118268E-03, ]
force_length_stats: {min: 2.11910817E-03, max: 2.11910817E-03, mean: 2.11910817E-03, }
...
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 2.60648 12.858444 0.000041 0.000064 0.000010
2 2.60648 12.858539 -0.000029 -0.000050 -0.000004
---------------------------------------------------------------------
Total magnetization (spheres) 0.000012 0.000015 0.000007
Total magnetization (exact) -0.000003 -0.000005 -0.000001
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 12.994320052274265
Compensation charge over fine fft grid = 12.994605809087833
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
1.30046 -2.95348 0.00000 -0.00010 0.00000 -0.00000 0.00071 -0.00001 0.00000 -0.00000 0.00007 -0.00000 ...
-2.95348 6.58845 -0.00000 0.00027 -0.00001 0.00000 -0.00113 0.00003 0.00000 -0.00000 -0.00009 0.00000 ...
0.00000 -0.00000 0.25830 -0.00000 -0.00000 -1.17754 0.00000 0.00000 0.00008 0.00022 -0.00000 -0.00000 ...
-0.00010 0.00027 -0.00000 0.25847 -0.00000 0.00000 -1.17816 0.00000 -0.00000 0.00000 0.00014 0.00000 ...
0.00000 -0.00001 -0.00000 -0.00000 0.25830 0.00000 0.00000 -1.17754 0.00000 -0.00000 -0.00000 0.00022 ...
-0.00000 0.00000 -1.17754 0.00000 0.00000 5.25413 -0.00000 -0.00000 -0.00017 -0.00049 0.00000 0.00000 ...
0.00071 -0.00113 0.00000 -1.17816 0.00000 -0.00000 5.25733 -0.00001 0.00000 -0.00000 -0.00032 -0.00000 ...
-0.00001 0.00003 0.00000 0.00000 -1.17754 -0.00000 -0.00001 5.25412 -0.00000 0.00000 0.00000 -0.00049 ...
0.00000 0.00000 0.00008 -0.00000 0.00000 -0.00017 0.00000 -0.00000 -0.79923 -0.00012 -0.00000 -0.00000 ...
-0.00000 -0.00000 0.00022 0.00000 -0.00000 -0.00049 -0.00000 0.00000 -0.00012 -0.79972 -0.00000 0.00000 ...
0.00007 -0.00009 -0.00000 0.00014 -0.00000 0.00000 -0.00032 0.00000 -0.00000 -0.00000 -0.79979 0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 0.00022 0.00000 -0.00000 -0.00049 -0.00000 0.00000 0.00000 -0.79971 ...
... 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 -0.01963 -0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.01963 0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.08109 -0.00000 -0.00000 -0.33501 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.08109 0.00000 0.00000 0.33501 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.02196 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02196 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component dwn-dwn
=== REAL PART:
1.30046 -2.95348 0.00000 -0.00010 0.00000 -0.00000 0.00071 -0.00001 -0.00000 0.00000 0.00007 -0.00000 ...
-2.95348 6.58845 -0.00000 0.00027 -0.00000 0.00001 -0.00113 0.00003 0.00000 0.00000 -0.00009 0.00000 ...
0.00000 -0.00000 0.25830 -0.00000 0.00000 -1.17754 0.00000 -0.00000 0.00008 0.00022 -0.00000 -0.00000 ...
-0.00010 0.00027 -0.00000 0.25847 -0.00000 0.00000 -1.17816 0.00000 -0.00000 0.00000 0.00014 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.25830 -0.00000 0.00000 -1.17754 0.00000 -0.00000 -0.00000 0.00022 ...
-0.00000 0.00001 -1.17754 0.00000 -0.00000 5.25413 -0.00000 0.00000 -0.00017 -0.00049 0.00000 0.00000 ...
0.00071 -0.00113 0.00000 -1.17816 0.00000 -0.00000 5.25732 -0.00001 0.00000 -0.00000 -0.00032 -0.00000 ...
-0.00001 0.00003 -0.00000 0.00000 -1.17754 0.00000 -0.00001 5.25412 -0.00000 0.00000 0.00000 -0.00049 ...
-0.00000 0.00000 0.00008 -0.00000 0.00000 -0.00017 0.00000 -0.00000 -0.79923 -0.00012 0.00000 0.00000 ...
0.00000 0.00000 0.00022 0.00000 -0.00000 -0.00049 -0.00000 0.00000 -0.00012 -0.79971 0.00000 -0.00000 ...
0.00007 -0.00009 -0.00000 0.00014 -0.00000 0.00000 -0.00032 0.00000 0.00000 0.00000 -0.79979 0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 0.00022 0.00000 -0.00000 -0.00049 0.00000 -0.00000 0.00000 -0.79971 ...
... 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 0.01963 -0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.01963 0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.08109 -0.00000 -0.00000 0.33501 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.02196 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 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 0.01963 -0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.01963 0.00000 0.00000 0.08109 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.08109 0.00000 0.00000 0.33501 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.08109 -0.00000 -0.00000 -0.33501 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.02196 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.02196 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.03803 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.03803 -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 -0.00001 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 0.01963 0.00000 0.00000 -0.08109 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.01963 0.00000 0.00000 0.08109 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.08109 -0.00000 -0.00001 0.33501 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.08109 0.00000 -0.00000 -0.33501 -0.00000 0.00000 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 0.02196 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.03803 -0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.03803 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.02196 -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 -0.01963 -0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 0.01963 0.00000 0.00000 -0.08109 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 0.08109 0.00000 0.00000 -0.33501 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.08109 -0.00000 -0.00000 0.33501 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.02196 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.02196 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.03803 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.03803 -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 0.00001 -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 0.01963 -0.00000 -0.00000 -0.08109 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 -0.01963 -0.00000 -0.00000 0.08109 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.08109 0.00000 0.00001 0.33501 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.08109 -0.00000 0.00000 -0.33501 0.00000 -0.00000 -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 0.02196 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.03803 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.03803 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.02196 0.00000 -0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 2 - Component up-up
=== REAL PART:
1.30046 -2.95347 -0.00000 0.00010 -0.00000 0.00000 -0.00072 0.00001 -0.00000 0.00000 0.00007 -0.00000 ...
-2.95347 6.58843 0.00000 -0.00027 0.00001 -0.00001 0.00113 -0.00003 0.00000 0.00000 -0.00009 0.00000 ...
-0.00000 0.00000 0.25830 -0.00000 -0.00000 -1.17754 0.00000 0.00000 -0.00008 -0.00022 0.00000 0.00000 ...
0.00010 -0.00027 -0.00000 0.25847 -0.00000 0.00000 -1.17816 0.00000 0.00000 -0.00000 -0.00014 -0.00000 ...
-0.00000 0.00001 -0.00000 -0.00000 0.25830 0.00000 0.00000 -1.17754 -0.00000 0.00000 0.00000 -0.00022 ...
0.00000 -0.00001 -1.17754 0.00000 0.00000 5.25411 -0.00000 -0.00000 0.00017 0.00049 -0.00000 -0.00000 ...
-0.00072 0.00113 0.00000 -1.17816 0.00000 -0.00000 5.25730 -0.00001 -0.00000 0.00000 0.00031 0.00000 ...
0.00001 -0.00003 0.00000 0.00000 -1.17754 -0.00000 -0.00001 5.25410 0.00000 -0.00000 -0.00000 0.00049 ...
-0.00000 0.00000 -0.00008 0.00000 -0.00000 0.00017 -0.00000 0.00000 -0.79927 -0.00012 -0.00000 0.00000 ...
0.00000 0.00000 -0.00022 -0.00000 0.00000 0.00049 0.00000 -0.00000 -0.00012 -0.79975 0.00000 0.00000 ...
0.00007 -0.00009 0.00000 -0.00014 0.00000 -0.00000 0.00031 -0.00000 -0.00000 0.00000 -0.79983 0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 -0.00022 -0.00000 0.00000 0.00049 0.00000 0.00000 0.00000 -0.79975 ...
... 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 -0.01963 -0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.01963 0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.08109 -0.00000 -0.00000 -0.33501 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.08109 0.00000 0.00000 0.33501 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.02196 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02196 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 2 - Component dwn-dwn
=== REAL PART:
1.30046 -2.95347 -0.00000 0.00010 -0.00000 0.00000 -0.00072 0.00002 0.00000 0.00000 0.00007 -0.00000 ...
-2.95347 6.58843 0.00000 -0.00027 0.00001 -0.00001 0.00114 -0.00004 0.00000 -0.00000 -0.00009 0.00000 ...
-0.00000 0.00000 0.25830 -0.00000 -0.00000 -1.17754 -0.00000 0.00000 -0.00008 -0.00022 0.00000 0.00000 ...
0.00010 -0.00027 -0.00000 0.25847 -0.00000 -0.00000 -1.17816 0.00000 0.00000 -0.00000 -0.00014 -0.00000 ...
-0.00000 0.00001 -0.00000 -0.00000 0.25830 0.00000 0.00000 -1.17754 -0.00000 0.00000 0.00000 -0.00022 ...
0.00000 -0.00001 -1.17754 -0.00000 0.00000 5.25411 -0.00000 -0.00001 0.00017 0.00049 -0.00000 -0.00000 ...
-0.00072 0.00114 -0.00000 -1.17816 0.00000 -0.00000 5.25730 -0.00001 -0.00000 0.00000 0.00031 0.00000 ...
0.00002 -0.00004 0.00000 0.00000 -1.17754 -0.00001 -0.00001 5.25410 0.00000 -0.00000 -0.00000 0.00049 ...
0.00000 0.00000 -0.00008 0.00000 -0.00000 0.00017 -0.00000 0.00000 -0.79927 -0.00012 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00022 -0.00000 0.00000 0.00049 0.00000 -0.00000 -0.00012 -0.79975 -0.00000 0.00000 ...
0.00007 -0.00009 0.00000 -0.00014 0.00000 -0.00000 0.00031 -0.00000 -0.00000 -0.00000 -0.79983 0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 -0.00022 -0.00000 0.00000 0.00049 0.00000 0.00000 0.00000 -0.79974 ...
... 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 0.01963 -0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.01963 0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.08109 -0.00000 -0.00000 0.33501 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.02196 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 2 - 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 0.01963 0.00000 0.00000 -0.08109 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 -0.01963 0.00000 -0.00000 0.08109 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 -0.08109 -0.00000 -0.00000 0.33501 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 0.08109 0.00000 0.00000 -0.33501 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.02196 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.03803 ...
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.03803 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 0.01963 0.00000 -0.00000 -0.08109 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.01963 0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.08109 -0.00000 0.00000 0.33501 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.33501 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.02196 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.03803 -0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.03803 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.02196 -0.00000 -0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 2 - 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 -0.01963 0.00000 0.00000 0.08109 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.01963 0.00000 -0.00000 -0.08109 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.08109 -0.00000 -0.00000 -0.33501 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 -0.08109 0.00000 0.00000 0.33501 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.02196 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.02196 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.03803 ...
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.03803 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 0.01963 -0.00000 0.00000 -0.08109 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.01963 -0.00000 0.00000 0.08109 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.08109 0.00000 -0.00000 0.33501 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.02196 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.03803 0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.03803 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.02196 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
=== REAL PART:
2.00442 -0.02340 0.00000 -0.00088 0.00003 -0.00000 -0.00140 -0.00000 -0.00000 -0.00000 0.00190 -0.00001 ...
-0.02340 0.00186 0.00000 -0.00309 0.00000 -0.00000 -0.00032 0.00000 -0.00000 -0.00000 0.00330 -0.00003 ...
0.00000 0.00000 1.10124 0.00000 -0.00000 -0.00641 -0.00000 0.00000 0.00967 0.00965 -0.00000 -0.00000 ...
-0.00088 -0.00309 0.00000 0.98255 0.00001 -0.00000 -0.00868 -0.00000 0.00000 0.00000 0.00277 0.00000 ...
0.00003 0.00000 -0.00000 0.00001 1.10119 0.00000 0.00000 -0.00641 0.00000 -0.00000 -0.00000 0.00965 ...
-0.00000 -0.00000 -0.00641 -0.00000 0.00000 0.00260 0.00000 0.00000 -0.00144 -0.00111 -0.00000 -0.00000 ...
-0.00140 -0.00032 -0.00000 -0.00868 0.00000 0.00000 0.00240 0.00000 -0.00000 0.00000 0.00100 0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 -0.00641 0.00000 0.00000 0.00260 0.00000 -0.00000 -0.00000 -0.00110 ...
-0.00000 -0.00000 0.00967 0.00000 0.00000 -0.00144 -0.00000 0.00000 2.02352 0.00086 -0.00000 -0.00000 ...
-0.00000 -0.00000 0.00965 0.00000 -0.00000 -0.00111 0.00000 -0.00000 0.00086 2.02290 0.00000 -0.00000 ...
0.00190 0.00330 -0.00000 0.00277 -0.00000 -0.00000 0.00100 -0.00000 -0.00000 0.00000 2.02299 0.00000 ...
-0.00001 -0.00003 -0.00000 0.00000 0.00965 -0.00000 0.00000 -0.00110 -0.00000 -0.00000 0.00000 2.02290 ...
... 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 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00001 -0.00000 0.00001 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-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 0.00001 -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 -0.00000 ...
-0.00000 0.00000 0.00003 0.00001 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00001 0.00003 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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 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 0.00000 ...
-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 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 -0.00000 0.00095 -0.00000 0.00000 -0.00003 -0.00000 0.00000 -0.00037 -0.00006 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00020 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00004 -0.00013 -0.00000 -0.00000 ...
-0.00095 0.00020 0.00000 0.15483 -0.00000 0.00000 -0.03261 -0.00004 -0.00000 -0.00000 -0.00041 -0.00072 ...
0.00000 -0.00000 -0.15483 0.00000 0.00000 0.03112 -0.00000 0.00000 0.00083 0.00054 -0.00000 0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00004 0.00000 -0.00000 0.00106 -0.00071 0.00000 -0.00000 ...
0.00003 0.00001 -0.00000 -0.03112 0.00004 0.00000 0.00128 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 ...
0.00000 0.00000 0.03261 0.00000 -0.00000 -0.00128 -0.00000 0.00000 0.00048 0.00037 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 ...
0.00037 -0.00004 0.00000 -0.00083 -0.00106 0.00000 -0.00048 -0.00002 0.00000 0.00000 -0.00007 0.00093 ...
0.00006 0.00013 0.00000 -0.00054 0.00071 0.00000 -0.00037 0.00002 -0.00000 -0.00000 0.00160 0.00000 ...
0.00000 0.00000 0.00041 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00007 -0.00160 -0.00000 -0.00000 ...
0.00000 0.00000 0.00072 -0.00000 0.00000 0.00003 -0.00000 0.00000 -0.00093 -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 -0.00001 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 0.00002 -0.00000 0.00002 0.00001 ...
0.00000 -0.00000 0.00007 -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 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 0.00000 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 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 -0.00000 ...
-0.00000 -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 -0.00000 ...
0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 0.00000 -0.00000 -0.00095 0.00000 0.00000 0.00003 -0.00000 0.00000 -0.00000 0.00006 ...
0.00000 -0.00000 0.00000 -0.00000 0.00020 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00013 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00004 -0.00000 -0.00000 -0.00106 0.00072 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.15484 0.00000 0.00000 -0.03112 0.00000 -0.00000 0.00000 -0.00052 ...
0.00095 -0.00020 0.00000 -0.15484 -0.00000 -0.00000 0.03261 -0.00004 0.00000 0.00000 0.00041 -0.00071 ...
-0.00000 -0.00000 -0.00004 -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 -0.03261 -0.00000 -0.00000 0.00128 -0.00000 -0.00000 0.00000 -0.00036 ...
-0.00003 -0.00001 0.00000 0.03112 0.00004 0.00000 -0.00128 -0.00000 0.00000 0.00000 0.00001 -0.00002 ...
0.00000 0.00000 0.00106 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00093 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00072 0.00000 -0.00000 -0.00003 0.00000 -0.00000 0.00093 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00041 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00160 ...
-0.00006 -0.00013 0.00000 0.00052 0.00071 0.00000 0.00036 0.00002 0.00000 -0.00000 -0.00160 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component magn (z)
=== REAL PART:
-0.00000 -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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 ...
-0.00001 0.00000 0.00002 0.00001 -0.00004 -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 -0.00004 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 ...
0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00001 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 ...
... 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 0.00001 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 -0.08283 0.00000 0.00000 0.03352 0.00000 0.00000 -0.00001 0.00103 ...
-0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.08283 -0.00000 -0.00000 -0.03352 -0.00000 -0.00000 0.00123 -0.00104 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.03352 -0.00000 0.00000 -0.00122 0.00000 0.00000 -0.00000 0.00040 ...
-0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.03352 -0.00000 0.00000 0.00122 0.00000 -0.00000 -0.00040 -0.00041 0.00000 -0.00000 ...
-0.00000 -0.00001 -0.00000 0.00000 -0.00123 -0.00000 0.00000 0.00040 -0.00000 -0.00000 -0.00000 0.00005 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00104 -0.00000 -0.00000 0.00041 0.00000 -0.00000 -0.00000 -0.00085 ...
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 -0.00103 0.00000 0.00000 -0.00040 0.00000 0.00000 -0.00005 0.00085 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 2 - Component dens (n)
=== REAL PART:
2.00421 -0.02338 -0.00001 0.00089 -0.00004 0.00000 0.00139 0.00000 -0.00003 -0.00000 0.00190 -0.00001 ...
-0.02338 0.00186 -0.00000 0.00308 -0.00000 -0.00000 0.00032 -0.00000 -0.00006 -0.00000 0.00329 -0.00003 ...
-0.00001 -0.00000 1.10144 -0.00000 -0.00000 -0.00640 0.00000 -0.00000 -0.00967 -0.00964 0.00000 0.00000 ...
0.00089 0.00308 -0.00000 0.98274 0.00002 0.00000 -0.00866 -0.00000 0.00000 -0.00000 -0.00276 -0.00001 ...
-0.00004 -0.00000 -0.00000 0.00002 1.10140 -0.00000 0.00000 -0.00640 -0.00000 0.00000 0.00000 -0.00964 ...
0.00000 -0.00000 -0.00640 0.00000 -0.00000 0.00259 0.00000 -0.00000 0.00144 0.00111 -0.00000 0.00000 ...
0.00139 0.00032 0.00000 -0.00866 0.00000 0.00000 0.00240 0.00000 0.00000 -0.00000 -0.00100 -0.00001 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00640 -0.00000 0.00000 0.00259 -0.00000 0.00000 0.00000 0.00110 ...
-0.00003 -0.00006 -0.00967 0.00000 -0.00000 0.00144 0.00000 -0.00000 2.02353 0.00086 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00964 -0.00000 0.00000 0.00111 -0.00000 0.00000 0.00086 2.02291 0.00000 0.00000 ...
0.00190 0.00329 0.00000 -0.00276 0.00000 -0.00000 -0.00100 0.00000 -0.00000 0.00000 2.02300 0.00000 ...
-0.00001 -0.00003 0.00000 -0.00001 -0.00964 0.00000 -0.00001 0.00110 -0.00000 0.00000 0.00000 2.02291 ...
... 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 # 2 - Component magn (x)
=== REAL PART:
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 0.00002 0.00000 0.00001 ...
-0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00003 -0.00001 -0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 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 0.00002 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 -0.00000 ...
0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 0.00000 -0.00096 0.00000 -0.00000 0.00003 0.00000 -0.00000 -0.00037 -0.00006 -0.00000 0.00000 ...
-0.00000 0.00000 0.00020 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00003 -0.00014 -0.00000 0.00000 ...
0.00096 -0.00020 -0.00000 0.15488 -0.00000 -0.00000 -0.03260 -0.00004 0.00000 0.00000 0.00042 0.00073 ...
-0.00000 0.00000 -0.15488 0.00000 0.00000 0.03111 0.00000 -0.00000 -0.00083 -0.00054 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00004 -0.00000 0.00000 -0.00106 0.00071 -0.00000 0.00000 ...
-0.00003 -0.00001 0.00000 -0.03111 0.00004 -0.00000 0.00128 0.00000 0.00000 0.00000 0.00001 0.00003 ...
-0.00000 -0.00000 0.03260 -0.00000 0.00000 -0.00128 0.00000 0.00000 -0.00048 -0.00037 0.00000 -0.00000 ...
0.00000 0.00000 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00000 ...
0.00037 -0.00003 -0.00000 0.00083 0.00106 -0.00000 0.00048 0.00002 -0.00000 0.00000 -0.00007 0.00093 ...
0.00006 0.00014 -0.00000 0.00054 -0.00071 -0.00000 0.00037 -0.00002 -0.00000 0.00000 0.00160 0.00000 ...
0.00000 0.00000 -0.00042 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00007 -0.00160 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00073 0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00093 -0.00000 0.00000 0.00000 ...
... only 12 components have been written...
Atom # 2 - 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 -0.00001 -0.00001 -0.00001 ...
0.00000 0.00000 -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 -0.00003 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 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 -0.00001 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 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 0.00095 -0.00000 -0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00005 ...
0.00000 -0.00000 0.00000 0.00000 -0.00019 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00013 ...
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00000 0.00000 0.00106 -0.00072 0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 0.15489 0.00000 0.00000 -0.03111 0.00000 0.00000 -0.00000 0.00052 ...
-0.00095 0.00019 0.00000 -0.15489 -0.00000 0.00000 0.03260 -0.00004 -0.00000 -0.00000 -0.00041 0.00071 ...
0.00000 -0.00000 -0.00004 -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 -0.03260 0.00000 -0.00000 0.00128 0.00000 0.00000 -0.00000 0.00036 ...
0.00003 0.00001 -0.00000 0.03111 0.00004 -0.00000 -0.00128 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 ...
-0.00000 -0.00000 -0.00106 -0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00093 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00072 -0.00000 0.00000 0.00003 -0.00000 0.00000 0.00093 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00041 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00160 ...
-0.00005 -0.00013 -0.00000 -0.00052 -0.00071 -0.00000 -0.00036 -0.00002 0.00000 0.00000 -0.00160 -0.00000 ...
... only 12 components have been written...
Atom # 2 - Component magn (z)
=== REAL PART:
0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 ...
-0.00000 0.00000 -0.00002 -0.00001 0.00004 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 ...
0.00001 -0.00000 0.00004 -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 -0.00002 -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 ...
-0.00000 -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 ...
... 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 0.00001 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 -0.08284 -0.00000 0.00000 0.03350 -0.00000 -0.00000 0.00001 -0.00103 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.08284 -0.00000 -0.00000 -0.03350 -0.00000 0.00000 -0.00123 0.00104 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.03350 0.00000 0.00000 -0.00122 -0.00000 -0.00000 0.00000 -0.00040 ...
0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.03350 -0.00000 -0.00000 0.00122 -0.00000 0.00000 0.00040 0.00041 -0.00000 0.00000 ...
-0.00000 -0.00001 0.00000 -0.00000 0.00123 0.00000 -0.00000 -0.00040 -0.00000 -0.00000 -0.00000 0.00005 ...
-0.00000 0.00000 0.00000 0.00000 -0.00104 0.00000 0.00000 -0.00041 0.00000 0.00000 -0.00000 -0.00085 ...
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 0.00103 -0.00000 -0.00000 0.00040 -0.00000 -0.00000 -0.00005 0.00085 0.00000 -0.00000 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.230E-08; max= 79.398E-08
reduced coordinates (array xred) for 2 atoms
0.231000000000 0.231000000000 0.231000000000
-0.231000000000 -0.231000000000 -0.231000000000
rms dE/dt= 1.5784E-02; max dE/dt= 1.7071E-02; dE/dt below (all hartree)
1 0.017071427084 0.015214370906 0.015061578017
2 -0.017144935476 -0.015286417977 -0.014743070216
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 2.74948455957311
2 0.00000000000000 0.00000000000000 -2.74948455957311
cartesian forces (hartree/bohr) at end:
1 -0.00027206902483 -0.00004036370952 -0.00210118267907
2 0.00027206902483 0.00004036370952 0.00210118267907
frms,max,avg= 1.2234677E-03 2.1011827E-03 1.317E-05 2.265E-05 -3.845E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.01399035058747 -0.00207558522185 -0.10804714850129
2 0.01399035058747 0.00207558522185 0.10804714850129
frms,max,avg= 6.2913232E-02 1.0804715E-01 6.773E-04 1.164E-03 -1.977E-04 e/A
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
= 4.762594877310 4.762594877310 4.762594877310 angstroms
Fermi (or HOMO) energy (hartree) = 0.14721 Average Vxc (hartree)= -0.35921
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 32, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.75247 -0.75247 -0.74896 -0.74896 -0.74406 -0.74406 -0.74322 -0.74321
-0.64574 -0.64573 -0.64305 -0.64305 -0.64176 -0.64176 -0.63965 -0.63964
-0.63676 -0.63676 -0.63515 -0.63514 -0.30592 -0.30592 -0.16055 -0.16055
0.06892 0.06892 0.12760 0.12760 0.14721 0.14721 0.17715 0.17716
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.41556187461664E+01
hartree : 2.85122557042016E+01
xc : -1.48827360221667E+01
Ewald energy : -1.01752594990660E+02
psp_core : 6.40783148571284E+00
local_psp : -8.60400581633132E+01
spherical_terms : 9.40566384232240E+00
total_energy : -1.44194019397736E+02
total_energy_eV : -3.92371881214809E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.39624875807387E+01
Ewald energy : -1.01752594990660E+02
psp_core : 6.40783148571284E+00
xc_dc : -2.40114194826689E+01
spherical_terms : -1.08742158455464E+01
total_energy_dc : -1.44192886413901E+02
total_energy_dc_eV : -3.92368798209004E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.92996567E-03 sigma(3 2)= 1.01896268E-08
sigma(2 2)= 7.93175552E-03 sigma(3 1)= 4.51631051E-07
sigma(3 3)= 8.19430248E-03 sigma(2 1)= -8.19806247E-08
-Cartesian components of stress tensor (GPa) [Pressure= -2.3592E+02 GPa]
- sigma(1 1)= 2.33307606E+02 sigma(3 2)= 2.99789121E-04
- sigma(2 2)= 2.33360265E+02 sigma(3 1)= 1.32874420E-02
- sigma(3 3)= 2.41084662E+02 sigma(2 1)= -2.41195284E-03
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 2, mband: 32, nsppol: 1, nspinor: 2, nspden: 1, mpw: 272, }
cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
electrons: {nelect: 3.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
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)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
Unit cell volume ucvol= 4.8283574E+02 bohr^3
Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 5.000 => boxcut(ratio)= 2.21156
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= 6.113754 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 10.000 => boxcut(ratio)= 2.02940
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t17o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 254.750 254.561
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -144.14816455095 -1.441E+02 1.733E-05 3.818E-04
ETOT 2 -144.14815278794 1.176E-05 4.174E-08 5.760E-05
ETOT 3 -144.14815025645 2.531E-06 1.545E-08 1.893E-06
ETOT 4 -144.14815028811 -3.166E-08 1.539E-09 4.711E-07
ETOT 5 -144.14815030669 -1.858E-08 4.368E-10 1.724E-07
ETOT 6 -144.14815030493 1.750E-09 4.319E-11 2.033E-08
At SCF step 6 nres2 = 2.03E-08 < tolvrs= 1.00E-07 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.97155434E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.97155434E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.21852197E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.9786925, 0.0000000, 7.4975077, ]
- [ -2.4893462, 4.3116741, 7.4975077, ]
- [ -2.4893462, -4.3116741, 7.4975077, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 4.8283574E+02
convergence: {deltae: 1.750E-09, res2: 2.033E-08, residm: 4.319E-11, diffor: null, }
etotal : -1.44148150E+02
entropy : 0.00000000E+00
fermie : 1.34248751E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.97155434E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.97155434E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.21852197E-03, ]
pressure_GPa: -2.3695E+02
xred :
- [ 2.3100E-01, 2.3100E-01, 2.3100E-01, Bi]
- [ -2.3100E-01, -2.3100E-01, -2.3100E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 4.80944726E-20, 7.16175920E-20, 3.12090309E-03, ]
- [ -4.80944726E-20, -7.16175920E-20, -3.12090309E-03, ]
force_length_stats: {min: 3.12090309E-03, max: 3.12090309E-03, mean: 3.12090309E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.60648 12.82932232
2 2.60648 12.82932232
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 13.048464817256214
Compensation charge over fine fft grid = 13.048580199369500
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
1.30264 -2.95932 0.00000 -0.00026 0.00000 0.00000 0.00161 0.00000 0.00000 0.00000 0.00008 0.00000 ...
-2.95932 6.60545 0.00000 0.00062 0.00000 0.00000 -0.00333 0.00000 0.00000 0.00000 -0.00011 0.00000 ...
0.00000 0.00000 0.25859 0.00000 0.00000 -1.17937 0.00000 0.00000 0.00009 0.00015 0.00000 0.00000 ...
-0.00026 0.00062 0.00000 0.25877 0.00000 0.00000 -1.18004 0.00000 0.00000 0.00000 0.00005 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.25859 0.00000 0.00000 -1.17937 0.00000 0.00000 0.00000 0.00015 ...
0.00000 0.00000 -1.17937 0.00000 0.00000 5.26607 0.00000 0.00000 -0.00018 -0.00023 0.00000 0.00000 ...
0.00161 -0.00333 0.00000 -1.18004 0.00000 0.00000 5.26956 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.17937 0.00000 0.00000 5.26607 0.00000 0.00000 0.00000 -0.00023 ...
0.00000 0.00000 0.00009 0.00000 0.00000 -0.00018 0.00000 0.00000 -0.80386 -0.00012 0.00000 0.00000 ...
0.00000 0.00000 0.00015 0.00000 0.00000 -0.00023 0.00000 0.00000 -0.00012 -0.80438 0.00000 0.00000 ...
0.00008 -0.00011 0.00000 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.80448 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 -0.00023 0.00000 0.00000 0.00000 -0.80438 ...
... 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 -0.00981 -0.00000 -0.00000 0.04054 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00981 0.00000 -0.00000 -0.04054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.04054 -0.00000 -0.00000 -0.16751 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.04054 0.00000 0.00000 0.16751 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.01098 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01098 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component dwn-dwn
=== REAL PART:
1.30264 -2.95932 0.00000 -0.00026 0.00000 0.00000 0.00161 0.00000 0.00000 0.00000 0.00008 0.00000 ...
-2.95932 6.60545 0.00000 0.00062 0.00000 0.00000 -0.00333 0.00000 0.00000 0.00000 -0.00011 0.00000 ...
0.00000 0.00000 0.25859 0.00000 0.00000 -1.17937 0.00000 0.00000 0.00009 0.00015 0.00000 0.00000 ...
-0.00026 0.00062 0.00000 0.25877 0.00000 0.00000 -1.18004 0.00000 0.00000 0.00000 0.00005 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.25859 0.00000 0.00000 -1.17937 0.00000 0.00000 0.00000 0.00015 ...
0.00000 0.00000 -1.17937 0.00000 0.00000 5.26607 0.00000 0.00000 -0.00018 -0.00023 0.00000 0.00000 ...
0.00161 -0.00333 0.00000 -1.18004 0.00000 0.00000 5.26956 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.17937 0.00000 0.00000 5.26607 0.00000 0.00000 0.00000 -0.00023 ...
0.00000 0.00000 0.00009 0.00000 0.00000 -0.00018 0.00000 0.00000 -0.80386 -0.00012 0.00000 0.00000 ...
0.00000 0.00000 0.00015 0.00000 0.00000 -0.00023 0.00000 0.00000 -0.00012 -0.80438 0.00000 0.00000 ...
0.00008 -0.00011 0.00000 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.80448 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 -0.00023 0.00000 0.00000 0.00000 -0.80438 ...
... 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 0.00981 -0.00000 -0.00000 -0.04054 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00981 0.00000 -0.00000 0.04054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.04054 -0.00000 -0.00000 0.16751 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.04054 0.00000 0.00000 -0.16751 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.01098 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01098 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 0.00981 0.00000 0.00000 -0.04054 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00981 0.00000 0.00000 0.04054 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.04054 0.00000 0.00000 0.16751 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.04054 0.00000 0.00000 -0.16751 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01098 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01098 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01902 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01902 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 0.00981 -0.00000 -0.00000 -0.04054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00981 -0.00000 -0.00000 0.04054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.04054 0.00000 -0.00000 0.16751 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.04054 0.00000 0.00000 -0.16751 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.01098 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.01902 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01902 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01098 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 -0.00981 0.00000 0.00000 0.04054 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00981 0.00000 0.00000 -0.04054 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.04054 0.00000 0.00000 -0.16751 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.04054 0.00000 0.00000 0.16751 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01098 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01098 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01902 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01902 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 0.00981 -0.00000 -0.00000 -0.04054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00981 -0.00000 -0.00000 0.04054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.04054 0.00000 -0.00000 0.16751 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.04054 0.00000 0.00000 -0.16751 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.01098 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.01902 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01902 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01098 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 2 - Component up-up
=== REAL PART:
1.30264 -2.95932 0.00000 0.00026 0.00000 0.00000 -0.00161 0.00000 0.00000 0.00000 0.00008 0.00000 ...
-2.95932 6.60545 0.00000 -0.00062 0.00000 0.00000 0.00333 0.00000 0.00000 0.00000 -0.00011 0.00000 ...
0.00000 0.00000 0.25859 0.00000 0.00000 -1.17937 0.00000 0.00000 -0.00009 -0.00015 0.00000 0.00000 ...
0.00026 -0.00062 0.00000 0.25877 0.00000 0.00000 -1.18004 0.00000 0.00000 0.00000 -0.00005 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.25859 0.00000 0.00000 -1.17937 0.00000 0.00000 0.00000 -0.00015 ...
0.00000 0.00000 -1.17937 0.00000 0.00000 5.26607 0.00000 0.00000 0.00018 0.00023 0.00000 0.00000 ...
-0.00161 0.00333 0.00000 -1.18004 0.00000 0.00000 5.26956 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.17937 0.00000 0.00000 5.26607 0.00000 0.00000 0.00000 0.00023 ...
0.00000 0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000 0.00000 -0.80386 -0.00012 0.00000 0.00000 ...
0.00000 0.00000 -0.00015 0.00000 0.00000 0.00023 0.00000 0.00000 -0.00012 -0.80438 0.00000 0.00000 ...
0.00008 -0.00011 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.80448 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00023 0.00000 0.00000 0.00000 -0.80438 ...
... 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 -0.00981 -0.00000 -0.00000 0.04054 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00981 0.00000 -0.00000 -0.04054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.04054 -0.00000 -0.00000 -0.16751 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.04054 0.00000 0.00000 0.16751 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.01098 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01098 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 2 - Component dwn-dwn
=== REAL PART:
1.30264 -2.95932 0.00000 0.00026 0.00000 0.00000 -0.00161 0.00000 0.00000 0.00000 0.00008 0.00000 ...
-2.95932 6.60545 0.00000 -0.00062 0.00000 0.00000 0.00333 0.00000 0.00000 0.00000 -0.00011 0.00000 ...
0.00000 0.00000 0.25859 0.00000 0.00000 -1.17937 0.00000 0.00000 -0.00009 -0.00015 0.00000 0.00000 ...
0.00026 -0.00062 0.00000 0.25877 0.00000 0.00000 -1.18004 0.00000 0.00000 0.00000 -0.00005 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.25859 0.00000 0.00000 -1.17937 0.00000 0.00000 0.00000 -0.00015 ...
0.00000 0.00000 -1.17937 0.00000 0.00000 5.26607 0.00000 0.00000 0.00018 0.00023 0.00000 0.00000 ...
-0.00161 0.00333 0.00000 -1.18004 0.00000 0.00000 5.26956 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.17937 0.00000 0.00000 5.26607 0.00000 0.00000 0.00000 0.00023 ...
0.00000 0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000 0.00000 -0.80386 -0.00012 0.00000 0.00000 ...
0.00000 0.00000 -0.00015 0.00000 0.00000 0.00023 0.00000 0.00000 -0.00012 -0.80438 0.00000 0.00000 ...
0.00008 -0.00011 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.80448 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00023 0.00000 0.00000 0.00000 -0.80438 ...
... 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 0.00981 -0.00000 -0.00000 -0.04054 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00981 0.00000 -0.00000 0.04054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.04054 -0.00000 -0.00000 0.16751 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.04054 0.00000 0.00000 -0.16751 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.01098 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01098 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 2 - 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 0.00981 0.00000 0.00000 -0.04054 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00981 0.00000 0.00000 0.04054 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.04054 0.00000 0.00000 0.16751 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.04054 0.00000 0.00000 -0.16751 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01098 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01098 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01902 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01902 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 0.00981 -0.00000 -0.00000 -0.04054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00981 -0.00000 -0.00000 0.04054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.04054 0.00000 -0.00000 0.16751 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.04054 0.00000 0.00000 -0.16751 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.01098 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.01902 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01902 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01098 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 2 - 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 -0.00981 0.00000 0.00000 0.04054 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00981 0.00000 0.00000 -0.04054 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.04054 0.00000 0.00000 -0.16751 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.04054 0.00000 0.00000 0.16751 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01098 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01098 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01902 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01902 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 0.00981 -0.00000 -0.00000 -0.04054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00981 -0.00000 -0.00000 0.04054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.04054 0.00000 -0.00000 0.16751 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.04054 0.00000 0.00000 -0.16751 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.01098 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.01902 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01902 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01098 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
=== REAL PART:
2.00739 -0.02532 0.00000 0.00540 -0.00000 0.00000 -0.00143 -0.00000 -0.00000 0.00000 0.00200 0.00000 ...
-0.02532 0.00193 -0.00000 -0.00441 0.00000 0.00000 -0.00029 0.00000 0.00000 0.00000 0.00343 0.00000 ...
0.00000 -0.00000 1.11586 0.00000 0.00000 0.00215 0.00000 0.00000 0.00987 0.00963 0.00000 0.00000 ...
0.00540 -0.00441 0.00000 0.99968 0.00000 0.00000 0.00123 0.00000 0.00000 0.00000 0.00070 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 1.11586 -0.00000 -0.00000 0.00215 0.00000 -0.00000 0.00000 0.00963 ...
0.00000 0.00000 0.00215 0.00000 -0.00000 0.00117 0.00000 0.00000 -0.00140 -0.00100 0.00000 0.00000 ...
-0.00143 -0.00029 0.00000 0.00123 -0.00000 0.00000 0.00095 0.00000 0.00000 0.00000 0.00118 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00215 0.00000 0.00000 0.00117 0.00000 -0.00000 -0.00000 -0.00100 ...
-0.00000 0.00000 0.00987 0.00000 0.00000 -0.00140 0.00000 0.00000 2.02441 0.00085 0.00000 0.00000 ...
0.00000 0.00000 0.00963 0.00000 -0.00000 -0.00100 0.00000 -0.00000 0.00085 2.02378 0.00000 0.00000 ...
0.00200 0.00343 0.00000 0.00070 0.00000 0.00000 0.00118 -0.00000 0.00000 0.00000 2.02388 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00963 0.00000 0.00000 -0.00100 0.00000 0.00000 0.00000 2.02378 ...
... 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 -0.00280 -0.00000 0.00000 0.00019 -0.00000 0.00000 0.00001 0.00006 0.00000 -0.00000 ...
-0.00000 0.00000 0.00029 0.00000 0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00007 0.00000 -0.00000 ...
0.00280 -0.00029 -0.00000 0.06667 0.00000 0.00000 -0.01480 -0.00002 0.00000 -0.00000 -0.00049 -0.00034 ...
0.00000 -0.00000 -0.06667 0.00000 0.00000 0.01344 -0.00000 0.00000 0.00006 -0.00003 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00056 -0.00034 0.00000 0.00000 ...
-0.00019 0.00004 -0.00000 -0.01344 0.00002 0.00000 0.00020 -0.00000 0.00000 -0.00000 0.00004 -0.00001 ...
0.00000 0.00000 0.01480 0.00000 0.00000 -0.00020 0.00000 0.00000 0.00022 0.00017 -0.00000 0.00000 ...
-0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 ...
-0.00001 0.00000 -0.00000 -0.00006 -0.00056 -0.00000 -0.00022 -0.00001 -0.00000 0.00000 -0.00001 0.00048 ...
-0.00006 0.00007 0.00000 0.00003 0.00034 0.00000 -0.00017 0.00001 -0.00000 -0.00000 0.00083 -0.00000 ...
-0.00000 -0.00000 0.00049 0.00000 -0.00000 -0.00004 0.00000 -0.00000 0.00001 -0.00083 -0.00000 -0.00000 ...
0.00000 0.00000 0.00034 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00048 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 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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 0.00280 0.00000 -0.00000 -0.00019 -0.00000 -0.00000 0.00000 -0.00006 ...
0.00000 0.00000 0.00000 0.00000 -0.00029 -0.00000 -0.00000 0.00004 -0.00000 -0.00000 0.00000 0.00007 ...
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00056 0.00034 0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.06667 0.00000 0.00000 -0.01344 0.00000 0.00000 0.00000 0.00003 ...
-0.00280 0.00029 0.00000 -0.06667 0.00000 0.00000 0.01480 -0.00002 0.00000 -0.00000 0.00049 -0.00034 ...
-0.00000 0.00000 -0.00002 -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 -0.01480 0.00000 0.00000 0.00020 0.00000 0.00000 -0.00000 -0.00017 ...
0.00019 -0.00004 -0.00000 0.01344 0.00002 0.00000 -0.00020 -0.00000 0.00000 -0.00000 -0.00004 -0.00001 ...
0.00000 0.00000 0.00056 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00048 0.00000 0.00000 ...
0.00000 0.00000 -0.00034 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00048 0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00049 -0.00000 0.00000 0.00004 -0.00000 -0.00000 -0.00000 0.00083 ...
0.00006 -0.00007 0.00000 -0.00003 0.00034 0.00000 0.00017 0.00001 -0.00000 0.00000 -0.00083 -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 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.04146 0.00000 0.00000 0.01473 0.00000 0.00000 0.00000 0.00045 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.04146 0.00000 0.00000 -0.01473 -0.00000 0.00000 0.00073 -0.00045 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 0.01473 0.00000 -0.00000 -0.00019 0.00000 0.00000 -0.00000 0.00019 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -0.01473 -0.00000 -0.00000 0.00019 0.00000 0.00000 -0.00020 -0.00019 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00073 -0.00000 0.00000 0.00020 -0.00000 0.00000 -0.00000 0.00003 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00045 -0.00000 0.00000 0.00019 -0.00000 -0.00000 -0.00000 -0.00043 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00045 -0.00000 -0.00000 -0.00019 -0.00000 -0.00000 -0.00003 0.00043 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 2 - Component dens (n)
=== REAL PART:
2.00739 -0.02532 0.00000 -0.00540 0.00000 0.00000 0.00143 0.00000 0.00000 -0.00000 0.00200 0.00000 ...
-0.02532 0.00193 -0.00000 0.00441 0.00000 0.00000 0.00029 0.00000 0.00000 0.00000 0.00343 0.00000 ...
0.00000 -0.00000 1.11586 0.00000 -0.00000 0.00215 -0.00000 -0.00000 -0.00987 -0.00963 0.00000 0.00000 ...
-0.00540 0.00441 0.00000 0.99968 0.00000 0.00000 0.00123 0.00000 0.00000 0.00000 -0.00070 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 1.11586 0.00000 -0.00000 0.00215 0.00000 -0.00000 -0.00000 -0.00963 ...
0.00000 0.00000 0.00215 0.00000 0.00000 0.00117 0.00000 -0.00000 0.00140 0.00100 0.00000 0.00000 ...
0.00143 0.00029 -0.00000 0.00123 -0.00000 0.00000 0.00095 0.00000 0.00000 0.00000 -0.00118 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00215 -0.00000 0.00000 0.00117 0.00000 -0.00000 0.00000 0.00100 ...
0.00000 0.00000 -0.00987 0.00000 0.00000 0.00140 0.00000 0.00000 2.02441 0.00085 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00963 0.00000 -0.00000 0.00100 0.00000 -0.00000 0.00085 2.02378 0.00000 -0.00000 ...
0.00200 0.00343 0.00000 -0.00070 -0.00000 0.00000 -0.00118 0.00000 0.00000 0.00000 2.02388 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00963 0.00000 0.00000 0.00100 -0.00000 -0.00000 0.00000 2.02378 ...
... 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 # 2 - 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 0.00280 0.00000 0.00000 -0.00019 -0.00000 0.00000 0.00001 0.00006 0.00000 0.00000 ...
0.00000 -0.00000 -0.00029 -0.00000 0.00000 0.00004 0.00000 -0.00000 -0.00000 -0.00007 -0.00000 0.00000 ...
-0.00280 0.00029 0.00000 0.06667 0.00000 -0.00000 -0.01480 -0.00002 0.00000 -0.00000 0.00049 0.00034 ...
-0.00000 0.00000 -0.06667 -0.00000 -0.00000 0.01344 0.00000 -0.00000 -0.00006 0.00003 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00056 0.00034 0.00000 0.00000 ...
0.00019 -0.00004 0.00000 -0.01344 0.00002 -0.00000 0.00020 -0.00000 0.00000 -0.00000 -0.00004 0.00001 ...
0.00000 -0.00000 0.01480 -0.00000 -0.00000 -0.00020 -0.00000 -0.00000 -0.00022 -0.00017 -0.00000 0.00000 ...
-0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 ...
-0.00001 0.00000 -0.00000 0.00006 0.00056 -0.00000 0.00022 0.00001 0.00000 -0.00000 -0.00001 0.00048 ...
-0.00006 0.00007 0.00000 -0.00003 -0.00034 0.00000 0.00017 -0.00001 0.00000 0.00000 0.00083 -0.00000 ...
-0.00000 0.00000 -0.00049 0.00000 -0.00000 0.00004 0.00000 -0.00000 0.00001 -0.00083 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00034 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00048 0.00000 -0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 2 - 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 -0.00280 0.00000 -0.00000 0.00019 0.00000 0.00000 -0.00000 -0.00006 ...
-0.00000 -0.00000 0.00000 0.00000 0.00029 -0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00007 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00056 -0.00034 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 0.06667 -0.00000 -0.00000 -0.01344 0.00000 0.00000 0.00000 -0.00003 ...
0.00280 -0.00029 0.00000 -0.06667 0.00000 -0.00000 0.01480 -0.00002 0.00000 -0.00000 -0.00049 0.00034 ...
-0.00000 0.00000 -0.00002 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 -0.01480 -0.00000 -0.00000 0.00020 0.00000 0.00000 -0.00000 0.00017 ...
-0.00019 0.00004 0.00000 0.01344 0.00002 0.00000 -0.00020 -0.00000 0.00000 -0.00000 0.00004 0.00001 ...
-0.00000 -0.00000 -0.00056 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00048 -0.00000 -0.00000 ...
-0.00000 -0.00000 0.00034 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00048 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 0.00049 -0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00083 ...
0.00006 -0.00007 0.00000 0.00003 -0.00034 0.00000 -0.00017 -0.00001 0.00000 -0.00000 -0.00083 -0.00000 ...
... only 12 components have been written...
Atom # 2 - 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 0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.04146 -0.00000 0.00000 0.01473 0.00000 0.00000 -0.00000 -0.00045 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.04146 0.00000 -0.00000 -0.01473 -0.00000 -0.00000 -0.00073 0.00045 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.01473 -0.00000 -0.00000 -0.00019 0.00000 0.00000 0.00000 -0.00019 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.01473 -0.00000 0.00000 0.00019 0.00000 -0.00000 0.00020 0.00019 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00073 -0.00000 -0.00000 -0.00020 0.00000 -0.00000 -0.00000 0.00003 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00045 -0.00000 -0.00000 -0.00019 0.00000 0.00000 -0.00000 -0.00043 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00045 0.00000 -0.00000 0.00019 0.00000 -0.00000 -0.00003 0.00043 0.00000 0.00000 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.533E-13; max= 43.188E-12
reduced coordinates (array xred) for 2 atoms
0.231000000000 0.231000000000 0.231000000000
-0.231000000000 -0.231000000000 -0.231000000000
rms dE/dt= 2.3399E-02; max dE/dt= 2.3399E-02; dE/dt below (all hartree)
1 -0.023398994877 -0.023398994877 -0.023398994877
2 0.023398994877 0.023398994877 0.023398994877
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 2.74948455957311
2 0.00000000000000 0.00000000000000 -2.74948455957311
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00312090308766
2 -0.00000000000000 -0.00000000000000 -0.00312090308766
frms,max,avg= 1.8018542E-03 3.1209031E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.16048327579028
2 -0.00000000000000 -0.00000000000000 -0.16048327579028
frms,max,avg= 9.2655062E-02 1.6048328E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
= 4.762594877310 4.762594877310 4.762594877310 angstroms
Fermi (or HOMO) energy (hartree) = 0.13425 Average Vxc (hartree)= -0.35993
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 32, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.72527 -0.72527 -0.72176 -0.72176 -0.71782 -0.71782 -0.71676 -0.71676
-0.67200 -0.67200 -0.66952 -0.66952 -0.66845 -0.66845 -0.66610 -0.66610
-0.66254 -0.66254 -0.66106 -0.66106 -0.30835 -0.30835 -0.16291 -0.16291
0.09631 0.09631 0.12499 0.12499 0.13425 0.13425 0.19793 0.19793
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.40312258681699E+01
hartree : 2.83829585274948E+01
xc : -1.48608349340866E+01
Ewald energy : -1.01752594990660E+02
psp_core : 6.40783148571284E+00
local_psp : -8.58568445855478E+01
spherical_terms : 9.49987953224637E+00
total_energy : -1.44148379096670E+02
total_energy_eV : -3.92247687639629E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.40481689912899E+01
Ewald energy : -1.01752594990660E+02
psp_core : 6.40783148571284E+00
xc_dc : -2.38890179763221E+01
spherical_terms : -1.08661998323759E+01
total_energy_dc : -1.44148150304935E+02
total_energy_dc_eV : -3.92247065065656E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.97155434E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.97155434E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.21852197E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.3695E+02 GPa]
- sigma(1 1)= 2.34531186E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.34531186E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.41797224E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 2, mband: 32, nsppol: 1, nspinor: 2, nspden: 1, mpw: 272, }
cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
electrons: {nelect: 3.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
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)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
Unit cell volume ucvol= 4.8283574E+02 bohr^3
Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 5.000 => boxcut(ratio)= 2.21156
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= 6.113754 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 10.000 => boxcut(ratio)= 2.02940
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t17o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 254.750 254.561
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -144.19319705715 -1.442E+02 6.535E-05 8.144E-03
ETOT 2 -144.19293609538 2.610E-04 7.869E-08 1.175E-03
ETOT 3 -144.19288561183 5.048E-05 3.061E-07 4.078E-05
ETOT 4 -144.19288621125 -5.994E-07 2.766E-08 9.680E-06
ETOT 5 -144.19288664057 -4.293E-07 1.701E-09 3.895E-06
ETOT 6 -144.19288660874 3.183E-08 3.715E-10 3.252E-07
ETOT 7 -144.19288660134 7.405E-09 8.483E-11 3.389E-08
At SCF step 7 nres2 = 3.39E-08 < tolvrs= 1.00E-07 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.93266228E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.93266228E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.19720067E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.9786925, 0.0000000, 7.4975077, ]
- [ -2.4893462, 4.3116741, 7.4975077, ]
- [ -2.4893462, -4.3116741, 7.4975077, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 4.8283574E+02
convergence: {deltae: 7.405E-09, res2: 3.389E-08, residm: 8.483E-11, diffor: null, }
etotal : -1.44192887E+02
entropy : 0.00000000E+00
fermie : 1.47201606E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.93266228E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.93266228E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.19720067E-03, ]
pressure_GPa: -2.3598E+02
xred :
- [ 2.3100E-01, 2.3100E-01, 2.3100E-01, Bi]
- [ -2.3100E-01, -2.3100E-01, -2.3100E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 1.41719705E-19, 1.22853786E-20, -1.50657160E-03, ]
- [ -1.41719705E-19, -1.22853786E-20, 1.50657160E-03, ]
force_length_stats: {min: 1.50657160E-03, max: 1.50657160E-03, mean: 1.50657160E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.60648 12.85859809
2 2.60648 12.85859809
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 12.995116365179191
Compensation charge over fine fft grid = 12.994731951742427
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
1.30050 -2.95360 0.00000 -0.00011 0.00000 0.00000 0.00078 0.00000 0.00000 0.00000 0.00007 0.00000 ...
-2.95360 6.58881 0.00000 0.00030 0.00000 0.00000 -0.00130 0.00000 0.00000 0.00000 -0.00009 0.00000 ...
0.00000 0.00000 0.25831 0.00000 0.00000 -1.17757 0.00000 0.00000 0.00008 0.00022 0.00000 0.00000 ...
-0.00011 0.00030 0.00000 0.25848 0.00000 0.00000 -1.17820 0.00000 0.00000 0.00000 0.00014 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.25831 0.00000 0.00000 -1.17757 0.00000 0.00000 0.00000 0.00022 ...
0.00000 0.00000 -1.17757 0.00000 0.00000 5.25434 0.00000 0.00000 -0.00017 -0.00047 0.00000 0.00000 ...
0.00078 -0.00130 0.00000 -1.17820 0.00000 0.00000 5.25755 0.00000 0.00000 0.00000 -0.00030 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.17757 0.00000 0.00000 5.25434 0.00000 0.00000 0.00000 -0.00047 ...
0.00000 0.00000 0.00008 0.00000 0.00000 -0.00017 0.00000 0.00000 -0.79930 -0.00012 0.00000 0.00000 ...
0.00000 0.00000 0.00022 0.00000 0.00000 -0.00047 0.00000 0.00000 -0.00012 -0.79978 0.00000 0.00000 ...
0.00007 -0.00009 0.00000 0.00014 0.00000 0.00000 -0.00030 0.00000 0.00000 0.00000 -0.79986 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00022 0.00000 0.00000 -0.00047 0.00000 0.00000 0.00000 -0.79978 ...
... 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 -0.01963 -0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.01963 0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.08109 -0.00000 -0.00000 -0.33501 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.08109 0.00000 0.00000 0.33501 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.02196 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02196 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component dwn-dwn
=== REAL PART:
1.30050 -2.95360 0.00000 -0.00011 0.00000 0.00000 0.00078 0.00000 0.00000 0.00000 0.00007 0.00000 ...
-2.95360 6.58881 0.00000 0.00030 0.00000 0.00000 -0.00130 0.00000 0.00000 0.00000 -0.00009 0.00000 ...
0.00000 0.00000 0.25831 0.00000 0.00000 -1.17757 0.00000 0.00000 0.00008 0.00022 0.00000 0.00000 ...
-0.00011 0.00030 0.00000 0.25848 0.00000 0.00000 -1.17820 0.00000 0.00000 0.00000 0.00014 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.25831 0.00000 0.00000 -1.17757 0.00000 0.00000 0.00000 0.00022 ...
0.00000 0.00000 -1.17757 0.00000 0.00000 5.25434 0.00000 0.00000 -0.00017 -0.00047 0.00000 0.00000 ...
0.00078 -0.00130 0.00000 -1.17820 0.00000 0.00000 5.25755 0.00000 0.00000 0.00000 -0.00030 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.17757 0.00000 0.00000 5.25434 0.00000 0.00000 0.00000 -0.00047 ...
0.00000 0.00000 0.00008 0.00000 0.00000 -0.00017 0.00000 0.00000 -0.79930 -0.00012 0.00000 0.00000 ...
0.00000 0.00000 0.00022 0.00000 0.00000 -0.00047 0.00000 0.00000 -0.00012 -0.79978 0.00000 0.00000 ...
0.00007 -0.00009 0.00000 0.00014 0.00000 0.00000 -0.00030 0.00000 0.00000 0.00000 -0.79986 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00022 0.00000 0.00000 -0.00047 0.00000 0.00000 0.00000 -0.79978 ...
... 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 0.01963 -0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.01963 0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.08109 -0.00000 -0.00000 0.33501 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.02196 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 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 0.01963 0.00000 0.00000 -0.08109 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.01963 0.00000 0.00000 0.08109 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.08109 0.00000 0.00000 0.33501 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02196 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03803 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 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 0.01963 -0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.01963 -0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.08109 0.00000 -0.00000 0.33501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.02196 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.03803 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 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 -0.01963 0.00000 0.00000 0.08109 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01963 0.00000 0.00000 -0.08109 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.08109 0.00000 0.00000 0.33501 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02196 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03803 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 0.01963 -0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.01963 -0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.08109 0.00000 -0.00000 0.33501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.02196 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.03803 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 2 - Component up-up
=== REAL PART:
1.30050 -2.95360 0.00000 0.00011 0.00000 0.00000 -0.00078 0.00000 0.00000 0.00000 0.00007 0.00000 ...
-2.95360 6.58881 0.00000 -0.00030 0.00000 0.00000 0.00130 0.00000 0.00000 0.00000 -0.00009 0.00000 ...
0.00000 0.00000 0.25831 0.00000 0.00000 -1.17757 0.00000 0.00000 -0.00008 -0.00022 0.00000 0.00000 ...
0.00011 -0.00030 0.00000 0.25848 0.00000 0.00000 -1.17820 0.00000 0.00000 0.00000 -0.00014 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.25831 0.00000 0.00000 -1.17757 0.00000 0.00000 0.00000 -0.00022 ...
0.00000 0.00000 -1.17757 0.00000 0.00000 5.25434 0.00000 0.00000 0.00017 0.00047 0.00000 0.00000 ...
-0.00078 0.00130 0.00000 -1.17820 0.00000 0.00000 5.25755 0.00000 0.00000 0.00000 0.00030 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.17757 0.00000 0.00000 5.25434 0.00000 0.00000 0.00000 0.00047 ...
0.00000 0.00000 -0.00008 0.00000 0.00000 0.00017 0.00000 0.00000 -0.79930 -0.00012 0.00000 0.00000 ...
0.00000 0.00000 -0.00022 0.00000 0.00000 0.00047 0.00000 0.00000 -0.00012 -0.79978 0.00000 0.00000 ...
0.00007 -0.00009 0.00000 -0.00014 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 -0.79986 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00047 0.00000 0.00000 0.00000 -0.79978 ...
... 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 -0.01963 -0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.01963 0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.08109 -0.00000 -0.00000 -0.33501 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.08109 0.00000 0.00000 0.33501 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.02196 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02196 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 2 - Component dwn-dwn
=== REAL PART:
1.30050 -2.95360 0.00000 0.00011 0.00000 0.00000 -0.00078 0.00000 0.00000 0.00000 0.00007 0.00000 ...
-2.95360 6.58881 0.00000 -0.00030 0.00000 0.00000 0.00130 0.00000 0.00000 0.00000 -0.00009 0.00000 ...
0.00000 0.00000 0.25831 0.00000 0.00000 -1.17757 0.00000 0.00000 -0.00008 -0.00022 0.00000 0.00000 ...
0.00011 -0.00030 0.00000 0.25848 0.00000 0.00000 -1.17820 0.00000 0.00000 0.00000 -0.00014 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.25831 0.00000 0.00000 -1.17757 0.00000 0.00000 0.00000 -0.00022 ...
0.00000 0.00000 -1.17757 0.00000 0.00000 5.25434 0.00000 0.00000 0.00017 0.00047 0.00000 0.00000 ...
-0.00078 0.00130 0.00000 -1.17820 0.00000 0.00000 5.25755 0.00000 0.00000 0.00000 0.00030 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.17757 0.00000 0.00000 5.25434 0.00000 0.00000 0.00000 0.00047 ...
0.00000 0.00000 -0.00008 0.00000 0.00000 0.00017 0.00000 0.00000 -0.79930 -0.00012 0.00000 0.00000 ...
0.00000 0.00000 -0.00022 0.00000 0.00000 0.00047 0.00000 0.00000 -0.00012 -0.79978 0.00000 0.00000 ...
0.00007 -0.00009 0.00000 -0.00014 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 -0.79986 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00047 0.00000 0.00000 0.00000 -0.79978 ...
... 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 0.01963 -0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.01963 0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.08109 -0.00000 -0.00000 0.33501 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.02196 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 2 - 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 0.01963 0.00000 0.00000 -0.08109 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.01963 0.00000 0.00000 0.08109 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.08109 0.00000 0.00000 0.33501 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02196 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03803 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 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 0.01963 -0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.01963 -0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.08109 0.00000 -0.00000 0.33501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.02196 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.03803 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 2 - 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 -0.01963 0.00000 0.00000 0.08109 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01963 0.00000 0.00000 -0.08109 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.08109 0.00000 0.00000 0.33501 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02196 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03803 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 0.01963 -0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.01963 -0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.08109 0.00000 -0.00000 0.33501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.02196 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.03803 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
pawprt: - WARNING:
Spin-orbit coupling is activated but only real part of Rhoij occupancies
has been computed; they could have an imaginary part (not printed here).
Atom # 1 - Component dens (n)
2.00437 -0.02340 0.00000 -0.00101 0.00000 0.00000 -0.00138 0.00000 0.00000 0.00000 0.00197 0.00000 ...
-0.02340 0.00186 0.00000 -0.00309 0.00000 0.00000 -0.00032 0.00000 0.00000 0.00000 0.00345 0.00000 ...
0.00000 0.00000 1.10131 0.00000 0.00000 -0.00642 0.00000 0.00000 0.00966 0.00959 0.00000 0.00000 ...
-0.00101 -0.00309 0.00000 0.98267 0.00000 0.00000 -0.00868 0.00000 0.00000 0.00000 0.00269 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.10131 0.00000 0.00000 -0.00642 0.00000 0.00000 0.00000 0.00959 ...
0.00000 0.00000 -0.00642 0.00000 0.00000 0.00259 0.00000 0.00000 -0.00144 -0.00114 0.00000 0.00000 ...
-0.00138 -0.00032 0.00000 -0.00868 0.00000 0.00000 0.00240 0.00000 0.00000 0.00000 0.00097 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00642 0.00000 0.00000 0.00259 0.00000 0.00000 0.00000 -0.00114 ...
0.00000 0.00000 0.00966 0.00000 0.00000 -0.00144 0.00000 0.00000 2.02353 0.00086 0.00000 0.00000 ...
0.00000 0.00000 0.00959 0.00000 0.00000 -0.00114 0.00000 0.00000 0.00086 2.02291 0.00000 0.00000 ...
0.00197 0.00345 0.00000 0.00269 0.00000 0.00000 0.00097 0.00000 0.00000 0.00000 2.02300 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00959 0.00000 0.00000 -0.00114 0.00000 0.00000 0.00000 2.02291 ...
... only 12 components have been written...
Atom # 1 - Component magn (x)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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 # 2 - Component dens (n)
2.00437 -0.02340 0.00000 0.00101 0.00000 0.00000 0.00138 0.00000 0.00000 0.00000 0.00197 0.00000 ...
-0.02340 0.00186 0.00000 0.00309 0.00000 0.00000 0.00032 0.00000 0.00000 0.00000 0.00345 0.00000 ...
0.00000 0.00000 1.10131 0.00000 0.00000 -0.00642 0.00000 0.00000 -0.00966 -0.00959 0.00000 0.00000 ...
0.00101 0.00309 0.00000 0.98267 0.00000 0.00000 -0.00868 0.00000 0.00000 0.00000 -0.00269 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.10131 0.00000 0.00000 -0.00642 0.00000 0.00000 0.00000 -0.00959 ...
0.00000 0.00000 -0.00642 0.00000 0.00000 0.00259 0.00000 0.00000 0.00144 0.00114 0.00000 0.00000 ...
0.00138 0.00032 0.00000 -0.00868 0.00000 0.00000 0.00240 0.00000 0.00000 0.00000 -0.00097 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00642 0.00000 0.00000 0.00259 0.00000 0.00000 0.00000 0.00114 ...
0.00000 0.00000 -0.00966 0.00000 0.00000 0.00144 0.00000 0.00000 2.02353 0.00086 0.00000 0.00000 ...
0.00000 0.00000 -0.00959 0.00000 0.00000 0.00114 0.00000 0.00000 0.00086 2.02291 0.00000 0.00000 ...
0.00197 0.00345 0.00000 -0.00269 0.00000 0.00000 -0.00097 0.00000 0.00000 0.00000 2.02300 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00959 0.00000 0.00000 0.00114 0.00000 0.00000 0.00000 2.02291 ...
... only 12 components have been written...
Atom # 2 - Component magn (x)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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 # 2 - Component magn (y)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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 # 2 - Component magn (z)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.896E-12; max= 84.828E-12
reduced coordinates (array xred) for 2 atoms
0.231000000000 0.231000000000 0.231000000000
-0.231000000000 -0.231000000000 -0.231000000000
rms dE/dt= 1.1296E-02; max dE/dt= 1.1296E-02; dE/dt below (all hartree)
1 0.011295532161 0.011295532161 0.011295532161
2 -0.011295532161 -0.011295532161 -0.011295532161
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 2.74948455957311
2 0.00000000000000 0.00000000000000 -2.74948455957311
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 -0.00150657160209
2 -0.00000000000000 -0.00000000000000 0.00150657160209
frms,max,avg= 8.6981952E-04 1.5065716E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.07747102012604
2 -0.00000000000000 -0.00000000000000 0.07747102012604
frms,max,avg= 4.4727914E-02 7.7471020E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
= 4.762594877310 4.762594877310 4.762594877310 angstroms
Fermi (or HOMO) energy (hartree) = 0.14720 Average Vxc (hartree)= -0.35922
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 32, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.75253 -0.75253 -0.74902 -0.74902 -0.74412 -0.74412 -0.74327 -0.74327
-0.64579 -0.64579 -0.64311 -0.64311 -0.64181 -0.64181 -0.63970 -0.63970
-0.63681 -0.63681 -0.63520 -0.63520 -0.30594 -0.30594 -0.16057 -0.16057
0.06890 0.06890 0.12757 0.12757 0.14720 0.14720 0.17716 0.17716
prteigrs : prtvol=0 or 1, do not print more k-points.
COMMENT:
"Direct" decomposition of total free energy cannot be printed out !!!
PAW contribution due to spin-orbit coupling cannot be evaluated
without the knowledge of imaginary part of Rhoij atomic occupancies
(computed only when pawcpxocc=2).
band_energy: -1.39637965E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.39637965027532E+01
Ewald energy : -1.01752594990660E+02
psp_core : 6.40783148571284E+00
xc_dc : -2.40095804990018E+01
spherical_terms : -1.08747460946338E+01
total_energy_dc : -1.44192886601336E+02
total_energy_dc_eV : -3.92368798719040E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.93266228E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.93266228E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.19720067E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.3598E+02 GPa]
- sigma(1 1)= 2.33386943E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.33386943E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.41169930E+02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 9.0000000000E+00 9.0000000000E+00 9.0000000000E+00 Bohr
amu 2.08980370E+02
ecut 5.00000000E+00 Hartree
etotal1 -1.4413449408E+02
etotal2 -1.4419288660E+02
etotal3 -1.4419288641E+02
etotal4 -1.4414815030E+02
etotal5 -1.4419288660E+02
fcart1 -2.9975966994E-19 -4.0580681966E-19 4.7453582731E-03
2.9975966994E-19 4.0580681966E-19 -4.7453582731E-03
fcart2 -2.6885841577E-20 1.0809965962E-19 -1.5065716031E-03
2.6885841577E-20 -1.0809965962E-19 1.5065716031E-03
fcart3 -2.7206902483E-04 -4.0363709525E-05 -2.1011826791E-03
2.7206902483E-04 4.0363709525E-05 2.1011826791E-03
fcart4 4.8094472607E-20 7.1617592019E-20 3.1209030877E-03
-4.8094472607E-20 -7.1617592019E-20 -3.1209030877E-03
fcart5 1.4171970452E-19 1.2285378572E-20 -1.5065716021E-03
-1.4171970452E-19 -1.2285378572E-20 1.5065716021E-03
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
ixc 7
jdtset 1 2 3 4 5
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
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
-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
-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
kpt5 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kptopt1 1
kptopt2 4
kptopt3 4
kptopt4 4
kptopt5 4
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.72466966E+01
P mkmem1 2
P mkmem2 2
P mkmem3 8
P mkmem4 2
P mkmem5 2
natom 2
nband1 16
nband2 32
nband3 32
nband4 32
nband5 32
ndtset 5
ngfft 20 20 20
ngfftdg 27 27 27
nkpt1 2
nkpt2 2
nkpt3 8
nkpt4 2
nkpt5 2
nspden1 1
nspden2 1
nspden3 4
nspden4 1
nspden5 1
nspinor1 1
nspinor2 2
nspinor3 2
nspinor4 2
nspinor5 2
nstep1 20
nstep2 20
nstep3 7
nstep4 20
nstep5 20
nsym1 12
nsym2 6
nsym3 1
nsym4 6
nsym5 6
ntypat 1
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 0.000000
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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
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 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000
occ4 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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
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
0.000000 0.000000
pawcpxocc1 1
pawcpxocc2 2
pawcpxocc3 2
pawcpxocc4 2
pawcpxocc5 1
pawecutdg 1.00000000E+01 Hartree
pawspnorb1 0
pawspnorb2 1
pawspnorb3 1
pawspnorb4 1
pawspnorb5 1
prtden 0
prteig 0
prtwf1 1
prtwf2 0
prtwf3 0
prtwf4 0
prtwf5 0
rprim 5.5318805038E-01 0.0000000000E+00 8.3305640920E-01
-2.7659402519E-01 4.7907490470E-01 8.3305640920E-01
-2.7659402519E-01 -4.7907490470E-01 8.3305640920E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 166
spgroup2 155
spgroup3 1
spgroup4 155
spgroup5 155
spinat1 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
spinat3 0.0000000000E+00 0.0000000000E+00 1.2000000000E+00
0.0000000000E+00 1.1000000000E+00 0.0000000000E+00
spinat4 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 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spnorbscl1 1.0000000000E+00
spnorbscl2 1.0000000000E+00
spnorbscl3 1.0000000000E+00
spnorbscl4 5.0000000000E-01
spnorbscl5 1.0000000000E+00
strten1 7.9795161906E-03 7.9795161906E-03 8.2244758577E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 7.9326622814E-03 7.9326622814E-03 8.1972006718E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 7.9299656737E-03 7.9317555210E-03 8.1943024821E-03
1.0189626819E-08 4.5163105101E-07 -8.1980624656E-08
strten4 7.9715543361E-03 7.9715543361E-03 8.2185219665E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 7.9326622814E-03 7.9326622814E-03 8.1972006718E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symafm1 1 1 1 1 1 1 1 1 1 1
1 1
symafm2 1 1 1 1 1 1
symafm3 1
symafm4 1 1 1 1 1 1
symafm5 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
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
symrel2 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 0 -1 0 -1 0 -1 0 0
symrel3 1 0 0 0 1 0 0 0 1
symrel4 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 0 -1 0 -1 0 -1 0 0
symrel5 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 0 -1 0 -1 0 -1 0 0
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000
tnons4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tolvrs 1.00000000E-07
typat 1 1
useylm 1
wtk1 0.25000 0.75000
wtk2 0.25000 0.75000
wtk3 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk4 0.25000 0.75000
wtk5 0.25000 0.75000
xangst -1.3096941300E-18 -2.5642383897E-17 2.7494845596E+00
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
xcart -2.4749632235E-18 -4.8457082961E-17 5.1957728242E+00
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
xred 2.3100000000E-01 2.3100000000E-01 2.3100000000E-01
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
znucl 83.00000
================================================================================
- 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] 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
-
- [2] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] 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
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 12.2 wall= 12.2
================================================================================
Calculation completed.
.Delivered 24 WARNINGs and 34 COMMENTs to log file.
+Overall time at end (sec) : cpu= 12.2 wall= 12.2
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