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.Version 10.2.4.2 of ABINIT, released Nov 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Wed 6 Nov 2024.
- ( at 20h33 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_gonze-10.2/tests/Test_suite/v9_t79/t79.abi
- output file -> t79.abo
- root for input files -> t79i
- root for output files -> t79o
invars1: COMMENT -
With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
invars1: COMMENT -
With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 1 nspinor = 2
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 1
- mband = 50 mffmem = 1 mkmem = 8
mpw = 277 nfft = 7680 nkpt = 8
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 32 nfftf = 8192
================================================================================
P This job should need less than 13.657 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.693 Mbytes ; DEN or POT disk file : 0.065 Mbytes.
================================================================================
DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 1 nspinor = 2
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 1
- mband = 50 mffmem = 1 mkmem = 8
mpw = 277 nfft = 7680 nkpt = 8
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 32 nfftf = 8192
================================================================================
P This job should need less than 13.657 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.693 Mbytes ; DEN or POT disk file : 0.065 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 7.9200000000E+00 7.9200000000E+00 7.9200000000E+00 Bohr
amu 5.86900000E+01 1.59994000E+01
chksymbreak 0
diemix 5.00000000E-01
ecut 8.00000000E+00 Hartree
- fftalg 512
ixc 7
jdtset 1 2
jpawu 3.50000000E-02 0.00000000E+00 Hartree
kpt 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
kptopt 4
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.12005714E+01
lpawu 2 -1
P mkmem 8
natom 4
nband 50
ndtset 2
ngfft 16 16 30
ngfftdg 16 16 32
nkpt 8
nspinor 2
nstep 6
nsym 1
ntypat 2
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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
occopt 7
optforces 1
pawcpxocc 2
pawecutdg 1.00000000E+01 Hartree
pawprtvol 3
pawspnorb 1
prtden 0
prteig 0
prtwf 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
1.0000000000E+00 1.0000000000E+00 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 1
spnorbscl 1.0000000000E+03
tolvrs 1.00000000E-07
tsmear 1.50000000E-02 Hartree
typat 1 1 2 2
upawu 3.00000000E-01 0.00000000E+00 Hartree
usepawu1 1
usepawu2 -1
useylm 1
wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
xangst 4.1910834920E-01 4.1910834920E-01 -7.4269235192E-34
2.0955417460E+00 2.0955417460E+00 -2.0880793867E-33
2.0955417460E+00 2.0955417460E+00 2.0955417460E+00
4.1910834920E+00 4.1910834920E+00 2.0955417460E+00
xcart 7.9200000000E-01 7.9200000000E-01 -1.4034851461E-33
3.9600000000E+00 3.9600000000E+00 -3.9458981845E-33
3.9600000000E+00 3.9600000000E+00 3.9600000000E+00
7.9200000000E+00 7.9200000000E+00 3.9600000000E+00
xred -5.5982154939E-18 5.5982154939E-18 1.0000000000E-01
-2.7710718120E-17 2.7710718120E-17 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 2.5000000000E-01
5.0000000000E-01 5.0000000000E-01 7.5000000000E-01
znucl 28.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 4, nkpt: 8, mband: 50, nsppol: 1, nspinor: 2, nspden: 1, mpw: 277, }
cutoff_energies: {ecut: 8.0, pawecutdg: 10.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.50000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.9600000 3.9600000 G(1)= -0.1262626 0.1262626 0.1262626
R(2)= 3.9600000 0.0000000 3.9600000 G(2)= 0.1262626 -0.1262626 0.1262626
R(3)= 7.9200000 7.9200000 0.0000000 G(3)= 0.0631313 0.0631313 -0.0631313
Unit cell volume ucvol= 2.4839654E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 30
ecut(hartree)= 8.000 => boxcut(ratio)= 2.10597
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00699
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_gonze-10.2/tests/Pspdir/28ni.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_gonze-10.2/tests/Pspdir/28ni.paw
- Paw atomic data for element Ni - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.0.5
- 28.00000 18.00000 20061204 znucl, zion, pspdat
7 7 2 0 350 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
Spheres core radius: rc_sph= 2.30000000
3 radial meshes are used:
- mesh 1: r(i)=AA*exp(BB*(i-2)), size= 350 , AA= 0.11804E-04 BB= 0.35000E-01
- mesh 2: r(i)=step*(i-1), size= 921 , step= 0.25000E-02
- mesh 3: r(i)=AA*exp(BB*(i-2)), size= 391 , AA= 0.11804E-04 BB= 0.35000E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 3
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_gonze-10.2/tests/Pspdir/8o.2.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_gonze-10.2/tests/Pspdir/8o.2.paw
- Paw atomic data extracted from US-psp (D.Vanderbilt): Oxygen
- 8.00000 6.00000 20050722 znucl, zion, pspdat
7 11 2 0 489 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 1.21105161
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 489 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 548 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 509 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 613 , AA= 0.30984E-03 BB= 0.16949E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
5.32753584E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 270.500 270.474
******************************************
DFT+U Method used: FLL
Magnetic DC : option_interaction = 3
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 6, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -533.23030733238 -5.332E+02 2.143E+03 2.189E+02 1.960E+00 1.960E+00
ETOT 2 -598.68871645997 -6.546E+01 3.998E+00 8.509E+01 1.774E+00 2.376E-01
ETOT 3 -596.97044727747 1.718E+00 7.538E-01 3.244E+01 2.584E-01 3.571E-01
ETOT 4 -596.08125328059 8.892E-01 3.766E-01 1.731E+00 3.928E-01 7.222E-01
ETOT 5 -596.18454155090 -1.033E-01 3.127E-02 1.169E+00 1.636E-01 5.789E-01
ETOT 6 -596.25900859623 -7.447E-02 7.711E-02 6.372E-02 9.681E-02 6.754E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.29649138E-01 sigma(3 2)= -3.16723011E-03
sigma(2 2)= 4.29715175E-01 sigma(3 1)= -3.17265976E-03
sigma(3 3)= 4.39962593E-01 sigma(2 1)= -3.66992491E-04
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
density residual= 6.372E-02 exceeds tolvrs= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.9600000, 3.9600000, ]
- [ 3.9600000, 0.0000000, 3.9600000, ]
- [ 7.9200000, 7.9200000, 0.0000000, ]
lattice_lengths: [ 5.60029, 5.60029, 11.20057, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.4839654E+02
convergence: {deltae: -7.447E-02, res2: 6.372E-02, residm: 7.711E-02, diffor: 9.681E-02, }
etotal : -5.96259009E+02
entropy : 0.00000000E+00
fermie : 8.51060405E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.29649138E-01, -3.66992491E-04, -3.17265976E-03, ]
- [ -3.66992491E-04, 4.29715175E-01, -3.16723011E-03, ]
- [ -3.17265976E-03, -3.16723011E-03, 4.39962593E-01, ]
pressure_GPa: -1.2743E+04
xred :
- [ -5.5982E-18, 5.5982E-18, 1.0000E-01, Ni]
- [ -2.7711E-17, 2.7711E-17, 5.0000E-01, Ni]
- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, O]
- [ 5.0000E-01, 5.0000E-01, 7.5000E-01, O]
cartesian_forces: # hartree/bohr
- [ -6.75437746E-01, -6.70977938E-01, 5.79615143E-02, ]
- [ 3.44154211E-01, 3.50500924E-01, -7.30713234E-02, ]
- [ 2.35268039E-01, 2.25768217E-01, 6.58637780E-02, ]
- [ 9.60154958E-02, 9.47087980E-02, -5.07539690E-02, ]
force_length_stats: {min: 1.44099609E-01, max: 9.53827594E-01, mean: 4.81801191E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.30000 15.71141942
2 2.30000 15.54591293
3 1.21105 3.82987700
4 1.21105 3.61786374
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 12.180873549118136
Compensation charge over fine fft grid = 12.164663170039738
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
-5.46920 -1.83406 -0.00919 -0.00059 -0.00816 -0.00467 -0.00019 -0.00425 0.00011 -0.00062 0.00398 0.00002 ...
-1.83406 -0.87074 -0.00465 -0.00017 -0.00423 -0.00234 -0.00000 -0.00218 0.00024 -0.00025 0.00213 -0.00003 ...
-0.00919 -0.00465 -5.31776 -0.00056 0.00007 -1.26482 -0.00016 0.00020 -0.00632 -0.00050 0.00546 -0.00004 ...
-0.00059 -0.00017 -0.00056 -5.31230 0.00003 -0.00016 -1.26235 -0.00001 -0.00004 -0.00697 -0.00040 -0.00621 ...
-0.00816 -0.00423 0.00007 0.00003 -5.31892 0.00020 -0.00001 -1.26514 -0.00715 -0.00004 0.00494 -0.00049 ...
-0.00467 -0.00234 -1.26482 -0.00016 0.00020 -0.51099 -0.00007 0.00011 -0.00259 -0.00012 0.00239 -0.00002 ...
-0.00019 -0.00000 -0.00016 -1.26235 -0.00001 -0.00007 -0.50973 -0.00002 -0.00002 -0.00277 -0.00007 -0.00251 ...
-0.00425 -0.00218 0.00020 -0.00001 -1.26514 0.00011 -0.00002 -0.51110 -0.00286 -0.00002 0.00222 -0.00011 ...
0.00011 0.00024 -0.00632 -0.00004 -0.00715 -0.00259 -0.00002 -0.00286 -2.96417 -0.00025 -0.00028 -0.00073 ...
-0.00062 -0.00025 -0.00050 -0.00697 -0.00004 -0.00012 -0.00277 -0.00002 -0.00025 -2.96062 0.00078 0.00078 ...
0.00398 0.00213 0.00546 -0.00040 0.00494 0.00239 -0.00007 0.00222 -0.00028 0.00078 -2.95888 0.00027 ...
0.00002 -0.00003 -0.00004 -0.00621 -0.00049 -0.00002 -0.00251 -0.00011 -0.00073 0.00078 0.00027 -2.96079 ...
... 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 -25.70931 -0.00000 -0.00000 -3.59238 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 25.70931 0.00000 -0.00000 3.59238 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -3.59238 -0.00000 -0.00000 -0.50935 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 3.59238 0.00000 0.00000 0.50935 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00019 0.00044 0.00064 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00000 -0.00048 -1.91474 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00044 0.00048 -0.00000 -0.00198 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00064 1.91474 0.00198 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component dwn-dwn
=== REAL PART:
-5.46920 -1.83406 -0.00919 -0.00059 -0.00816 -0.00467 -0.00019 -0.00425 0.00011 -0.00062 0.00398 0.00002 ...
-1.83406 -0.87074 -0.00465 -0.00017 -0.00423 -0.00234 -0.00000 -0.00218 0.00024 -0.00025 0.00213 -0.00003 ...
-0.00919 -0.00465 -5.31776 -0.00056 0.00007 -1.26482 -0.00016 0.00020 -0.00632 -0.00050 0.00546 -0.00004 ...
-0.00059 -0.00017 -0.00056 -5.31230 0.00003 -0.00016 -1.26235 -0.00001 -0.00004 -0.00697 -0.00040 -0.00621 ...
-0.00816 -0.00423 0.00007 0.00003 -5.31892 0.00020 -0.00001 -1.26514 -0.00715 -0.00004 0.00494 -0.00049 ...
-0.00467 -0.00234 -1.26482 -0.00016 0.00020 -0.51099 -0.00007 0.00011 -0.00259 -0.00012 0.00239 -0.00002 ...
-0.00019 -0.00000 -0.00016 -1.26235 -0.00001 -0.00007 -0.50973 -0.00002 -0.00002 -0.00277 -0.00007 -0.00251 ...
-0.00425 -0.00218 0.00020 -0.00001 -1.26514 0.00011 -0.00002 -0.51110 -0.00286 -0.00002 0.00222 -0.00011 ...
0.00011 0.00024 -0.00632 -0.00004 -0.00715 -0.00259 -0.00002 -0.00286 -2.96417 -0.00025 -0.00028 -0.00073 ...
-0.00062 -0.00025 -0.00050 -0.00697 -0.00004 -0.00012 -0.00277 -0.00002 -0.00025 -2.96062 0.00078 0.00078 ...
0.00398 0.00213 0.00546 -0.00040 0.00494 0.00239 -0.00007 0.00222 -0.00028 0.00078 -2.95888 0.00027 ...
0.00002 -0.00003 -0.00004 -0.00621 -0.00049 -0.00002 -0.00251 -0.00011 -0.00073 0.00078 0.00027 -2.96079 ...
... 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 25.70931 -0.00000 -0.00000 3.59238 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -25.70931 0.00000 -0.00000 -3.59238 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 3.59238 -0.00000 -0.00000 0.50935 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -3.59238 0.00000 0.00000 -0.50935 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00044 0.00035 -0.00008 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00044 -0.00000 0.00053 1.91265 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00035 -0.00053 -0.00000 0.00101 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -1.91265 -0.00101 -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 25.70931 0.00000 0.00000 3.59238 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -25.70931 0.00000 0.00000 -3.59238 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 3.59238 0.00000 0.00000 0.50935 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -3.59238 0.00000 0.00000 -0.50935 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.91287 -0.00003 -0.00069 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.91287 0.00000 -0.00116 0.00163 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00116 0.00000 3.31483 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00069 -0.00163 -3.31483 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 25.70931 -0.00000 -0.00000 3.59238 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -25.70931 -0.00000 -0.00000 -3.59238 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 3.59238 0.00000 -0.00000 0.50935 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -3.59238 0.00000 0.00000 -0.50935 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00017 0.00006 1.91268 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00000 3.31364 0.00058 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -3.31364 -0.00000 -0.00115 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.91268 -0.00058 0.00115 -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 -25.70931 0.00000 0.00000 -3.59238 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 25.70931 0.00000 0.00000 3.59238 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -3.59238 0.00000 0.00000 -0.50935 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 3.59238 0.00000 0.00000 0.50935 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.91287 0.00003 0.00069 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.91287 0.00000 0.00116 -0.00163 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00116 0.00000 -3.31483 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00069 0.00163 3.31483 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 25.70931 -0.00000 -0.00000 3.59238 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -25.70931 -0.00000 -0.00000 -3.59238 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 3.59238 0.00000 -0.00000 0.50935 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -3.59238 0.00000 0.00000 -0.50935 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00017 0.00006 1.91268 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00000 3.31364 0.00058 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -3.31364 -0.00000 -0.00115 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.91268 -0.00058 0.00115 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component up-up
=== REAL PART:
0.61851 1.03947 -0.00068 0.00050 -0.00067 -0.00105 0.00077 -0.00103 0.00004 -0.00004 0.00005 -0.00004 ...
1.03947 1.74378 -0.00107 0.00079 -0.00105 -0.00164 0.00121 -0.00162 0.00006 -0.00006 0.00008 -0.00006 ...
-0.00068 -0.00107 -0.22463 0.00019 -0.00026 -0.23498 0.00027 -0.00036 0.00029 -0.00023 -0.00026 0.00001 ...
0.00050 0.00079 0.00019 -0.22537 0.00020 0.00027 -0.23604 0.00028 0.00001 0.00028 -0.00033 0.00027 ...
-0.00067 -0.00105 -0.00026 0.00020 -0.22464 -0.00036 0.00028 -0.23499 0.00029 0.00001 -0.00026 -0.00023 ...
-0.00105 -0.00164 -0.23498 0.00027 -0.00036 -0.20456 0.00037 -0.00051 0.00041 -0.00033 -0.00037 0.00001 ...
0.00077 0.00121 0.00027 -0.23604 0.00028 0.00037 -0.20604 0.00039 0.00001 0.00040 -0.00047 0.00039 ...
-0.00103 -0.00162 -0.00036 0.00028 -0.23499 -0.00051 0.00039 -0.20457 0.00042 0.00001 -0.00037 -0.00033 ...
0.00004 0.00006 0.00029 0.00001 0.00029 0.00041 0.00001 0.00042 -0.01187 0.00002 0.00002 0.00002 ...
-0.00004 -0.00006 -0.00023 0.00028 0.00001 -0.00033 0.00040 0.00001 0.00002 -0.01193 0.00001 -0.00002 ...
0.00005 0.00008 -0.00026 -0.00033 -0.00026 -0.00037 -0.00047 -0.00037 0.00002 0.00001 -0.01202 0.00001 ...
-0.00004 -0.00006 0.00001 0.00027 -0.00023 0.00001 0.00039 -0.00033 0.00002 -0.00002 0.00001 -0.01193 ...
... 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 -0.44139 -0.00000 -0.00000 -0.63451 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.44139 0.00000 -0.00000 0.63451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.63451 -0.00000 -0.00000 -0.91331 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.63451 0.00000 0.00000 0.91331 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.01737 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01737 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component dwn-dwn
=== REAL PART:
0.61851 1.03947 -0.00068 0.00050 -0.00067 -0.00105 0.00077 -0.00103 0.00004 -0.00004 0.00005 -0.00004 ...
1.03947 1.74378 -0.00107 0.00079 -0.00105 -0.00164 0.00121 -0.00162 0.00006 -0.00006 0.00008 -0.00006 ...
-0.00068 -0.00107 -0.22463 0.00019 -0.00026 -0.23498 0.00027 -0.00036 0.00029 -0.00023 -0.00026 0.00001 ...
0.00050 0.00079 0.00019 -0.22537 0.00020 0.00027 -0.23604 0.00028 0.00001 0.00028 -0.00033 0.00027 ...
-0.00067 -0.00105 -0.00026 0.00020 -0.22464 -0.00036 0.00028 -0.23499 0.00029 0.00001 -0.00026 -0.00023 ...
-0.00105 -0.00164 -0.23498 0.00027 -0.00036 -0.20456 0.00037 -0.00051 0.00041 -0.00033 -0.00037 0.00001 ...
0.00077 0.00121 0.00027 -0.23604 0.00028 0.00037 -0.20604 0.00039 0.00001 0.00040 -0.00047 0.00039 ...
-0.00103 -0.00162 -0.00036 0.00028 -0.23499 -0.00051 0.00039 -0.20457 0.00042 0.00001 -0.00037 -0.00033 ...
0.00004 0.00006 0.00029 0.00001 0.00029 0.00041 0.00001 0.00042 -0.01187 0.00002 0.00002 0.00002 ...
-0.00004 -0.00006 -0.00023 0.00028 0.00001 -0.00033 0.00040 0.00001 0.00002 -0.01193 0.00001 -0.00002 ...
0.00005 0.00008 -0.00026 -0.00033 -0.00026 -0.00037 -0.00047 -0.00037 0.00002 0.00001 -0.01202 0.00001 ...
-0.00004 -0.00006 0.00001 0.00027 -0.00023 0.00001 0.00039 -0.00033 0.00002 -0.00002 0.00001 -0.01193 ...
... 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 0.44139 -0.00000 -0.00000 0.63451 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.44139 0.00000 -0.00000 -0.63451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.63451 -0.00000 -0.00000 0.91331 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.63451 0.00000 0.00000 -0.91331 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.01737 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01737 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component up-dwn
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.44139 0.00000 0.00000 0.63451 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.44139 0.00000 0.00000 -0.63451 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.63451 0.00000 0.00000 0.91331 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.63451 0.00000 0.00000 -0.91331 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01737 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01737 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03009 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03009 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 0.44139 -0.00000 -0.00000 0.63451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.44139 -0.00000 -0.00000 -0.63451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.63451 0.00000 -0.00000 0.91331 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.63451 0.00000 0.00000 -0.91331 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.01737 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.03009 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03009 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01737 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component dwn-up
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.44139 0.00000 0.00000 -0.63451 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.44139 0.00000 0.00000 0.63451 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.63451 0.00000 0.00000 -0.91331 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.63451 0.00000 0.00000 0.91331 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01737 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01737 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03009 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03009 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 0.44139 -0.00000 -0.00000 0.63451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.44139 -0.00000 -0.00000 -0.63451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.63451 0.00000 -0.00000 0.91331 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.63451 0.00000 0.00000 -0.91331 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.01737 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.03009 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03009 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01737 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
=== REAL PART:
2.69774 -1.66176 0.00075 -0.00086 0.00090 -0.00005 0.00665 -0.00277 -0.00490 -0.00169 -0.00393 -0.00120 ...
-1.66176 3.89068 -0.00071 0.00286 -0.00135 0.00282 -0.02027 0.01074 0.01381 0.00266 0.01104 0.00101 ...
0.00075 -0.00071 0.94331 0.00342 0.00190 -1.01459 -0.00864 -0.00878 -0.00304 0.00135 -0.00020 -0.00051 ...
-0.00086 0.00286 0.00342 0.93738 0.00336 -0.00829 -0.99451 -0.00784 0.00015 -0.00506 0.00034 -0.00451 ...
0.00090 -0.00135 0.00190 0.00336 0.94335 -0.00881 -0.00819 -1.01489 -0.00248 -0.00021 0.00044 0.00143 ...
-0.00005 0.00282 -1.01459 -0.00829 -0.00881 4.64084 0.02333 0.06137 0.01762 -0.01374 -0.00429 0.00465 ...
0.00665 -0.02027 -0.00864 -0.99451 -0.00819 0.02333 4.54281 0.01926 -0.00119 0.03992 -0.00383 0.03533 ...
-0.00277 0.01074 -0.00878 -0.00784 -1.01489 0.06137 0.01926 4.64494 0.01223 0.00187 -0.00671 -0.01546 ...
-0.00490 0.01381 -0.00304 0.00015 -0.00248 0.01762 -0.00119 0.01223 0.99948 0.00253 0.00348 0.00038 ...
-0.00169 0.00266 0.00135 -0.00506 -0.00021 -0.01374 0.03992 0.00187 0.00253 1.02084 -0.01101 -0.00634 ...
-0.00393 0.01104 -0.00020 0.00034 0.00044 -0.00429 -0.00383 -0.00671 0.00348 -0.01101 1.00595 -0.00402 ...
-0.00120 0.00101 -0.00051 -0.00451 0.00143 0.00465 0.03533 -0.01546 0.00038 -0.00634 -0.00402 1.01277 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 -0.00000 -0.00009 -0.00014 -0.00034 0.00053 0.00098 0.00318 -0.00005 0.00052 -0.00034 -0.00044 ...
0.00000 0.00000 0.00025 0.00042 0.00102 -0.00153 -0.00288 -0.00943 0.00017 -0.00155 0.00102 0.00129 ...
0.00009 -0.00025 0.00000 -0.00004 -0.00007 0.00003 0.00048 0.00063 0.00053 -0.00026 -0.00027 -0.00007 ...
0.00014 -0.00042 0.00004 -0.00000 -0.00001 -0.00023 -0.00000 0.00022 0.00002 -0.00041 0.00067 -0.00000 ...
0.00034 -0.00102 0.00007 0.00001 -0.00000 -0.00067 -0.00015 -0.00016 -0.00034 -0.00015 0.00057 -0.00018 ...
-0.00053 0.00153 -0.00003 0.00023 0.00067 -0.00000 -0.00270 -0.00608 -0.00609 0.00087 0.00236 0.00005 ...
-0.00098 0.00288 -0.00048 0.00000 0.00015 0.00270 0.00000 -0.00248 0.00021 0.00274 -0.00435 -0.00155 ...
-0.00318 0.00943 -0.00063 -0.00022 0.00016 0.00608 0.00248 -0.00000 0.00441 0.00113 -0.00573 0.00064 ...
0.00005 -0.00017 -0.00053 -0.00002 0.00034 0.00609 -0.00021 -0.00441 0.00000 0.00458 0.00198 0.00289 ...
-0.00052 0.00155 0.00026 0.00041 0.00015 -0.00087 -0.00274 -0.00113 -0.00458 0.00000 0.00319 -0.00432 ...
0.00034 -0.00102 0.00027 -0.00067 -0.00057 -0.00236 0.00435 0.00573 -0.00198 -0.00319 0.00000 -0.00011 ...
0.00044 -0.00129 0.00007 0.00000 0.00018 -0.00005 0.00155 -0.00064 -0.00289 0.00432 0.00011 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 -0.00001 0.00031 -0.00022 -0.00028 -0.00144 -0.00215 0.00373 0.00052 -0.00401 0.00206 0.00270 ...
0.00001 -0.00000 -0.00075 -0.00027 0.00083 0.00367 0.00623 -0.01110 -0.00171 0.01083 -0.00609 -0.00818 ...
-0.00031 0.00075 -0.00000 0.90011 0.00153 -0.00427 -0.58125 -0.00485 -0.00022 -0.00294 0.00029 -0.00208 ...
0.00022 0.00027 -0.90011 0.00000 -0.00066 0.58854 0.00455 0.00279 0.00333 0.00059 0.00403 -0.00060 ...
0.00028 -0.00083 -0.00153 0.00066 -0.00000 0.00040 0.00012 0.00038 0.00106 0.00312 0.00006 -0.00131 ...
0.00144 -0.00367 0.00427 -0.58854 -0.00040 -0.00000 0.20155 -0.00144 0.00328 0.01696 -0.00381 0.00832 ...
0.00215 -0.00623 0.58125 -0.00455 -0.00012 -0.20155 0.00000 0.00443 -0.02117 -0.00550 -0.03512 0.00670 ...
-0.00373 0.01110 0.00485 -0.00279 -0.00038 0.00144 -0.00443 -0.00000 -0.01241 -0.02351 -0.00066 0.00847 ...
-0.00052 0.00171 0.00022 -0.00333 -0.00106 -0.00328 0.02117 0.01241 -0.00000 0.00015 0.00115 0.37712 ...
0.00401 -0.01083 0.00294 -0.00059 -0.00312 -0.01696 0.00550 0.02351 -0.00015 -0.00000 0.66634 0.00767 ...
-0.00206 0.00609 -0.00029 -0.00403 -0.00006 0.00381 0.03512 0.00066 -0.00115 -0.66634 0.00000 -0.00572 ...
-0.00270 0.00818 0.00208 0.00060 0.00131 -0.00832 -0.00670 -0.00847 -0.37712 -0.00767 0.00572 -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 0.00002 0.00018 0.00009 -0.00055 -0.00247 0.00263 0.00362 -0.00115 -0.00346 -0.00052 0.00409 ...
-0.00002 -0.00000 -0.00052 0.00057 0.00146 0.00726 -0.00767 -0.01011 0.00344 0.01043 0.00148 -0.01087 ...
-0.00018 0.00052 -0.00000 -0.00065 0.00149 -0.00018 -0.00008 0.00017 -0.00186 0.00180 0.00035 -0.00251 ...
-0.00009 -0.00057 0.00065 -0.00000 0.90009 -0.00273 -0.00448 -0.58814 -0.00358 0.00109 -0.00258 -0.00041 ...
0.00055 -0.00146 -0.00149 -0.90009 -0.00000 0.00446 0.58085 0.00435 -0.00078 0.00269 0.00076 0.00283 ...
0.00247 -0.00726 0.00018 0.00273 -0.00446 -0.00000 0.00441 -0.00569 0.01895 -0.01060 -0.00388 0.02007 ...
-0.00263 0.00767 0.00008 0.00448 -0.58085 -0.00441 -0.00000 0.19664 0.02314 -0.01193 0.02388 0.00219 ...
-0.00362 0.01011 -0.00017 0.58814 -0.00435 0.00569 -0.19664 -0.00000 0.00722 -0.01256 -0.00718 -0.01760 ...
0.00115 -0.00344 0.00186 0.00358 0.00078 -0.01895 -0.02314 -0.00722 -0.00000 -0.37806 -0.00303 -0.00507 ...
0.00346 -0.01043 -0.00180 -0.00109 -0.00269 0.01060 0.01193 0.01256 0.37806 -0.00000 -0.00564 0.01571 ...
0.00052 -0.00148 -0.00035 0.00258 -0.00076 0.00388 -0.02388 0.00718 0.00303 0.00564 -0.00000 0.67358 ...
-0.00409 0.01087 0.00251 0.00041 -0.00283 -0.02007 -0.00219 0.01760 0.00507 -0.01571 -0.67358 -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 -0.00087 0.00011 0.00064 0.00622 -0.00129 -0.00335 0.00011 -0.00270 0.00070 0.00398 ...
-0.00000 -0.00000 0.00178 -0.00031 -0.00099 -0.01887 0.00378 0.01038 -0.00053 0.00818 -0.00210 -0.01183 ...
0.00087 -0.00178 0.00000 -0.00168 -0.90235 0.00297 0.00598 0.58846 0.00389 0.00082 0.00006 0.00212 ...
-0.00011 0.00031 0.00168 0.00000 -0.00172 -0.00184 -0.00003 0.00198 0.00009 0.00203 -0.00044 -0.00096 ...
-0.00064 0.00099 0.90235 0.00172 0.00000 -0.58845 -0.00636 -0.00292 -0.00335 -0.00104 -0.00105 -0.00004 ...
-0.00622 0.01887 -0.00297 0.00184 0.58845 -0.00000 -0.00896 -0.19144 -0.02899 -0.00868 0.00087 -0.02040 ...
0.00129 -0.00378 -0.00598 0.00003 0.00636 0.00896 0.00000 -0.01052 -0.00195 -0.01053 0.00470 0.00221 ...
0.00335 -0.01038 -0.58846 -0.00198 0.00292 0.19144 0.01052 -0.00000 0.02410 0.01003 0.00516 0.00075 ...
-0.00011 0.00053 -0.00389 -0.00009 0.00335 0.02899 0.00195 -0.02410 0.00000 -0.00391 0.00072 0.00374 ...
0.00270 -0.00818 -0.00082 -0.00203 0.00104 0.00868 0.01053 -0.01003 0.00391 -0.00000 -0.00673 -0.38374 ...
-0.00070 0.00210 -0.00006 0.00044 0.00105 -0.00087 -0.00470 -0.00516 -0.00072 0.00673 -0.00000 -0.01394 ...
-0.00398 0.01183 -0.00212 0.00096 0.00004 0.02040 -0.00221 -0.00075 -0.00374 0.38374 0.01394 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component dens (n)
=== REAL PART:
2.67148 -0.31803 0.03789 -0.02565 0.03537 -0.03084 0.01710 -0.02954 0.06920 -0.05453 0.07143 -0.05565 ...
-0.31803 0.14175 -0.00767 -0.00109 -0.00456 0.01106 -0.00238 0.00957 -0.04813 0.03535 -0.11109 0.03644 ...
0.03789 -0.00767 3.65621 -0.07726 -0.01186 -1.81978 0.04772 -0.01351 -0.00911 0.00994 -0.02628 0.04576 ...
-0.02565 -0.00109 -0.07726 3.52184 -0.05444 0.04808 -1.70344 0.03673 -0.00886 -0.01828 0.12027 -0.02449 ...
0.03537 -0.00456 -0.01186 -0.05444 3.68866 -0.01465 0.03327 -1.83666 -0.00563 0.05489 -0.04857 0.00765 ...
-0.03084 0.01106 -1.81978 0.04808 -0.01465 1.47983 -0.02495 0.02262 0.01291 -0.01353 0.03372 -0.01928 ...
0.01710 -0.00238 0.04772 -1.70344 0.03327 -0.02495 1.39009 -0.01760 0.01373 0.02141 -0.06833 0.02398 ...
-0.02954 0.00957 -0.01351 0.03673 -1.83666 0.02262 -0.01760 1.48848 0.01098 -0.02434 0.04474 -0.01283 ...
0.06920 -0.04813 -0.00911 -0.00886 -0.00563 0.01291 0.01373 0.01098 1.14804 0.05304 -0.13633 0.05429 ...
-0.05453 0.03535 0.00994 -0.01828 0.05489 -0.01353 0.02141 -0.02434 0.05304 1.28081 -0.19728 0.25162 ...
0.07143 -0.11109 -0.02628 0.12027 -0.04857 0.03372 -0.06833 0.04474 -0.13633 -0.19728 2.94736 -0.20021 ...
-0.05565 0.03644 0.04576 -0.02449 0.00765 -0.01928 0.02398 -0.01283 0.05429 0.25162 -0.20021 1.28283 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00028 0.00101 0.00042 -0.00166 -0.00048 -0.00008 0.00092 0.00021 0.00011 0.00008 -0.00010 ...
0.00028 0.00000 -0.00221 0.00355 0.00437 0.00107 -0.00204 -0.00196 -0.00034 0.00016 -0.00025 -0.00124 ...
-0.00101 0.00221 0.00000 -0.00542 0.03406 0.00308 -0.00145 -0.01745 -0.00409 0.00656 0.00309 -0.00396 ...
-0.00042 -0.00355 0.00542 -0.00000 -0.01441 -0.00081 -0.00207 0.00658 -0.00060 -0.00863 -0.00178 -0.00466 ...
0.00166 -0.00437 -0.03406 0.01441 -0.00000 0.01710 -0.00573 -0.00027 0.00449 -0.00503 -0.00072 -0.00222 ...
0.00048 -0.00107 -0.00308 0.00081 -0.01710 -0.00000 0.00158 0.00880 0.00279 -0.00296 -0.00224 0.00176 ...
0.00008 0.00204 0.00145 0.00207 0.00573 -0.00158 0.00000 -0.00205 0.00012 0.00485 0.00126 0.00229 ...
-0.00092 0.00196 0.01745 -0.00658 0.00027 -0.00880 0.00205 -0.00000 -0.00309 0.00250 0.00076 0.00127 ...
-0.00021 0.00034 0.00409 0.00060 -0.00449 -0.00279 -0.00012 0.00309 0.00000 0.00112 -0.00030 0.00188 ...
-0.00011 -0.00016 -0.00656 0.00863 0.00503 0.00296 -0.00485 -0.00250 -0.00112 -0.00000 -0.00060 -0.00134 ...
-0.00008 0.00025 -0.00309 0.00178 0.00072 0.00224 -0.00126 -0.00076 0.00030 0.00060 -0.00000 0.00022 ...
0.00010 0.00124 0.00396 0.00466 0.00222 -0.00176 -0.00229 -0.00127 -0.00188 0.00134 -0.00022 0.00000 ...
... only 12 components have been written...
Atom # 4 - Component magn (x)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 0.00007 0.00860 0.00976 -0.00241 -0.01030 -0.01232 0.00190 0.01076 -0.01674 -0.00053 0.01720 ...
-0.00007 0.00000 -0.01500 -0.00387 -0.00223 0.01219 0.00774 0.00056 -0.00749 0.01375 -0.00107 -0.00654 ...
-0.00860 0.01500 0.00000 -1.46417 -0.02848 -0.00605 0.76311 0.01169 -0.01131 -0.04545 -0.08286 0.01819 ...
-0.00976 0.00387 1.46417 0.00000 -0.09035 -0.80242 0.00710 0.04274 -0.06711 -0.05400 0.07125 0.00598 ...
0.00241 0.00223 0.02848 0.09035 0.00000 -0.01996 -0.05398 -0.00372 -0.00843 -0.00905 -0.00486 -0.00296 ...
0.01030 -0.01219 0.00605 0.80242 0.01996 0.00000 0.14268 -0.00661 0.00891 0.04238 0.03261 0.00936 ...
0.01232 -0.00774 -0.76311 -0.00710 0.05398 -0.14268 0.00000 -0.02716 0.03788 0.04924 -0.03057 -0.00254 ...
-0.00190 -0.00056 -0.01169 -0.04274 0.00372 0.00661 0.02716 0.00000 0.00433 0.00690 -0.00292 0.00009 ...
-0.01076 0.00749 0.01131 0.06711 0.00843 -0.00891 -0.03788 -0.00433 -0.00000 0.05364 -0.08658 -0.00911 ...
0.01674 -0.01375 0.04545 0.05400 0.00905 -0.04238 -0.04924 -0.00690 -0.05364 0.00000 0.06890 -0.04126 ...
0.00053 0.00107 0.08286 -0.07125 0.00486 -0.03261 0.03057 0.00292 0.08658 -0.06890 -0.00000 0.09591 ...
-0.01720 0.00654 -0.01819 -0.00598 0.00296 -0.00936 0.00254 -0.00009 0.00911 0.04126 -0.09591 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component magn (y)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 0.00031 0.00125 -0.01245 -0.00729 -0.00163 0.01344 0.00959 -0.01158 -0.01680 0.00013 0.01629 ...
-0.00031 -0.00000 0.00793 0.01190 0.00822 -0.00315 -0.01178 -0.00897 0.00784 0.00675 0.00010 -0.01195 ...
-0.00125 -0.00793 -0.00000 -0.08282 -0.02155 0.00211 0.04951 0.01720 0.01121 -0.00203 0.01711 0.00881 ...
0.01245 -0.01190 0.08282 -0.00000 -1.48041 -0.03557 -0.00595 0.80990 0.07175 -0.00780 -0.05977 0.05393 ...
0.00729 -0.00822 0.02155 1.48041 -0.00000 -0.00997 -0.76755 0.00532 0.00442 -0.01205 0.07787 0.04345 ...
0.00163 0.00315 -0.00211 0.03557 0.00997 -0.00000 -0.02334 -0.00610 -0.00619 0.00062 -0.00301 -0.00850 ...
-0.01344 0.01178 -0.04951 0.00595 0.76755 0.02334 -0.00000 0.14067 -0.04040 0.00297 0.02512 -0.04966 ...
-0.00959 0.00897 -0.01720 -0.80990 -0.00532 0.00610 -0.14067 -0.00000 -0.00579 -0.01304 -0.03018 -0.04163 ...
0.01158 -0.00784 -0.01121 -0.07175 -0.00442 0.00619 0.04040 0.00579 -0.00000 0.00787 0.08766 -0.05674 ...
0.01680 -0.00675 0.00203 0.00780 0.01205 -0.00062 -0.00297 0.01304 -0.00787 -0.00000 0.09322 -0.03956 ...
-0.00013 -0.00010 -0.01711 0.05977 -0.07787 0.00301 -0.02512 0.03018 -0.08766 -0.09322 -0.00000 0.06663 ...
-0.01629 0.01195 -0.00881 -0.05393 -0.04345 0.00850 0.04966 0.04163 0.05674 0.03956 -0.06663 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component magn (z)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00002 0.01578 0.00170 -0.01567 -0.01148 -0.00083 0.01159 0.00013 -0.01190 0.00036 0.01196 ...
0.00002 -0.00000 -0.01450 -0.00534 0.01833 0.01023 0.00241 -0.01236 0.00055 0.00507 -0.00035 -0.00879 ...
-0.01578 0.01450 -0.00000 0.04302 1.35484 -0.00685 -0.02410 -0.71054 -0.00802 0.05207 0.00902 0.00354 ...
-0.00170 0.00534 -0.04302 0.00000 0.02460 0.02314 0.00097 -0.01443 -0.00133 0.01604 -0.01263 0.00016 ...
0.01567 -0.01833 -1.35484 -0.02460 -0.00000 0.70862 0.01329 0.00902 0.01169 -0.01068 -0.01859 -0.04820 ...
0.01148 -0.01023 0.00685 -0.02314 -0.70862 0.00000 0.01054 -0.19121 0.00997 -0.02646 0.00645 0.01459 ...
0.00083 -0.00241 0.02410 -0.00097 -0.01329 -0.01054 -0.00000 0.00560 0.00047 -0.01127 0.00609 0.00198 ...
-0.01159 0.01236 0.71054 0.01443 -0.00902 0.19121 -0.00560 -0.00000 -0.01135 -0.01042 -0.00261 0.02538 ...
-0.00013 -0.00055 0.00802 0.00133 -0.01169 -0.00997 -0.00047 0.01135 0.00000 -0.03865 0.00066 0.04203 ...
0.01190 -0.00507 -0.05207 -0.01604 0.01068 0.02646 0.01127 0.01042 0.03865 -0.00000 -0.01577 0.01592 ...
-0.00036 0.00035 -0.00902 0.01263 0.01859 -0.00645 -0.00609 0.00261 -0.00066 0.01577 -0.00000 -0.01129 ...
-0.01196 0.00879 -0.00354 -0.00016 0.04820 -0.01459 -0.00198 -0.02538 -0.04203 -0.01592 0.01129 -0.00000 ...
... only 12 components have been written...
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Component dens (n)
=== REAL PART:
0.99948 0.00253 0.00348 0.00038 -0.00244
0.00253 1.02084 -0.01101 -0.00634 0.00317
0.00348 -0.01101 1.00595 -0.00402 0.00426
0.00038 -0.00634 -0.00402 1.01277 0.00048
-0.00244 0.00317 0.00426 0.00048 0.98532
=== IMAGINARY PART:
0.00000 0.00458 0.00198 0.00289 0.00159
-0.00458 0.00000 0.00319 -0.00432 -0.00033
-0.00198 -0.00319 0.00000 -0.00011 -0.00084
-0.00289 0.00432 0.00011 0.00000 0.00076
-0.00159 0.00033 0.00084 -0.00076 -0.00000
Atom # 1 - L=2 ONLY - Component magn (x)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
=== IMAGINARY PART:
-0.00000 0.00015 0.00115 0.37712 -0.00273
-0.00015 -0.00000 0.66634 0.00767 0.39061
-0.00115 -0.66634 0.00000 -0.00572 0.01086
-0.37712 -0.00767 0.00572 -0.00000 -0.00239
0.00273 -0.39061 -0.01086 0.00239 -0.00000
Atom # 1 - L=2 ONLY - Component magn (y)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
=== IMAGINARY PART:
-0.00000 -0.37806 -0.00303 -0.00507 -0.00178
0.37806 -0.00000 -0.00564 0.01571 0.00249
0.00303 0.00564 -0.00000 0.67358 0.00566
0.00507 -0.01571 -0.67358 -0.00000 0.39549
0.00178 -0.00249 -0.00566 -0.39549 -0.00000
Atom # 1 - L=2 ONLY - Component magn (z)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
=== IMAGINARY PART:
0.00000 -0.00391 0.00072 0.00374 -0.79466
0.00391 -0.00000 -0.00673 -0.38374 0.00595
-0.00072 0.00673 -0.00000 -0.01394 -0.00050
-0.00374 0.38374 0.01394 -0.00000 0.00798
0.79466 -0.00595 0.00050 -0.00798 -0.00000
Atom # 2 - L=2 ONLY - Component dens (n)
=== REAL PART:
1.00629 0.00320 0.00470 0.00010 0.00245
0.00320 0.98427 -0.00258 0.00011 0.00405
0.00470 -0.00258 0.98271 -0.00044 0.00302
0.00010 0.00011 -0.00044 0.98200 -0.00520
0.00245 0.00405 0.00302 -0.00520 1.01673
=== IMAGINARY PART:
0.00000 -0.00011 0.00124 0.00092 0.00143
0.00011 -0.00000 -0.00054 -0.00079 -0.00214
-0.00124 0.00054 -0.00000 -0.00004 -0.00266
-0.00092 0.00079 0.00004 -0.00000 -0.00015
-0.00143 0.00214 0.00266 0.00015 0.00000
Atom # 2 - L=2 ONLY - Component magn (x)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
=== IMAGINARY PART:
-0.00000 0.00545 -0.00711 0.40102 0.00042
-0.00545 0.00000 0.68263 0.00370 0.39247
0.00711 -0.68263 -0.00000 -0.00014 0.00776
-0.40102 -0.00370 0.00014 0.00000 -0.00097
-0.00042 -0.39247 -0.00776 0.00097 -0.00000
Atom # 2 - L=2 ONLY - Component magn (y)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
=== IMAGINARY PART:
-0.00000 -0.40350 0.00224 -0.00060 0.00090
0.40350 -0.00000 0.00011 0.00611 -0.00614
-0.00224 -0.00011 -0.00000 0.68483 0.01047
0.00060 -0.00611 -0.68483 -0.00000 0.39608
-0.00090 0.00614 -0.01047 -0.39608 -0.00000
Atom # 2 - L=2 ONLY - Component magn (z)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
=== IMAGINARY PART:
0.00000 0.00201 0.00190 -0.00436 -0.76229
-0.00201 0.00000 -0.00346 -0.40129 0.00522
-0.00190 0.00346 0.00000 -0.00556 0.00649
0.00436 0.40129 0.00556 0.00000 0.00337
0.76229 -0.00522 -0.00649 -0.00337 0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
=> On atom 1, for lpawu, local Mag. x is 0.00000000E+00
local Mag. y is 0.00000000E+00
local Mag. z is 0.00000000E+00
norm of Mag. is 0.00000000E+00
(along mag axis) occ. for majority spin is = 2.41348
(along mag axis) occ. for minority spin is = 2.41348
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.48011, 0.00000) ( 0.00122, 0.00032) ( 0.00167, 0.00130) ( 0.00018, 0.00319) ( -0.00117, -0.38096) (
( 0.00122, -0.00032) ( 0.49037, 0.00000) ( -0.00529, -0.00170) ( -0.00305, -0.18641) ( 0.00152, 0.00270) (
( 0.00167, -0.00130) ( -0.00529, 0.00170) ( 0.48321, -0.00000) ( -0.00193, -0.00675) ( 0.00205, -0.00064) (
( 0.00018, -0.00319) ( -0.00305, 0.18641) ( -0.00193, 0.00675) ( 0.48649, -0.00000) ( 0.00023, 0.00420) (
( -0.00117, 0.38096) ( 0.00152, -0.00270) ( 0.00205, 0.00064) ( 0.00023, -0.00420) ( 0.47330, -0.00000) (
Occupation matrix for component dwn-dwn
( 0.48011, -0.00000) ( 0.00122, 0.00408) ( 0.00167, 0.00061) ( 0.00018, -0.00041) ( -0.00117, 0.38249) (
( 0.00122, -0.00408) ( 0.49037, 0.00000) ( -0.00529, 0.00476) ( -0.00305, 0.18225) ( 0.00152, -0.00302) (
( 0.00167, -0.00061) ( -0.00529, -0.00476) ( 0.48321, 0.00000) ( -0.00193, 0.00664) ( 0.00205, -0.00016) (
( 0.00018, 0.00041) ( -0.00305, -0.18225) ( -0.00193, -0.00664) ( 0.48649, 0.00000) ( 0.00023, -0.00347) (
( -0.00117, -0.38249) ( 0.00152, 0.00302) ( 0.00205, 0.00016) ( 0.00023, 0.00347) ( 0.47330, -0.00000) (
Occupation matrix for component up-dwn
( 0.00000, -0.00000) ( -0.18160, 0.00007) ( -0.00145, 0.00055) ( -0.00243, 0.18115) ( -0.00086, -0.00131) (
( 0.18160, -0.00007) ( 0.00000, -0.00000) ( -0.00271, 0.32008) ( 0.00754, 0.00369) ( 0.00120, 0.18763) (
( 0.00145, -0.00055) ( 0.00271, -0.32008) ( 0.00000, 0.00000) ( 0.32356, -0.00275) ( 0.00272, 0.00522) (
( 0.00243, -0.18115) ( -0.00754, -0.00369) ( -0.32356, 0.00275) ( 0.00000, -0.00000) ( 0.18998, -0.00115) (
( 0.00086, 0.00131) ( -0.00120, -0.18763) ( -0.00272, -0.00522) ( -0.18998, 0.00115) ( 0.00000, -0.00000) (
Occupation matrix for component dwn-up
( 0.00000, -0.00000) ( 0.18160, 0.00007) ( 0.00145, 0.00055) ( 0.00243, 0.18115) ( 0.00086, -0.00131) (
( -0.18160, -0.00007) ( 0.00000, -0.00000) ( 0.00271, 0.32008) ( -0.00754, 0.00369) ( -0.00120, 0.18763) (
( -0.00145, -0.00055) ( -0.00271, -0.32008) ( 0.00000, 0.00000) ( -0.32356, -0.00275) ( -0.00272, 0.00522) (
( -0.00243, -0.18115) ( 0.00754, -0.00369) ( 0.32356, 0.00275) ( 0.00000, -0.00000) ( -0.18998, -0.00115) (
( -0.00086, 0.00131) ( 0.00120, -0.18763) ( 0.00272, -0.00522) ( 0.18998, 0.00115) ( 0.00000, -0.00000) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.85766, 0.00000) ( -0.00222, -0.00261) ( 0.00053, 0.00164) ( 0.00074, 0.00141) ( -0.00340, -0.00117) (
( -0.00222, 0.00261) ( 0.67484, -0.00000) ( -0.00016, 0.00103) ( 0.00194, 0.00305) ( -0.00025, 0.00311) (
( 0.00053, -0.00164) ( -0.00016, -0.00103) ( 0.48321, -0.00000) ( 0.00257, 0.00851) ( 0.00237, 0.00073) (
( 0.00074, -0.00141) ( 0.00194, -0.00305) ( 0.00257, -0.00851) ( 0.30202, -0.00000) ( -0.00367, -0.00127) (
( -0.00340, 0.00117) ( -0.00025, -0.00311) ( 0.00237, -0.00073) ( -0.00367, 0.00127) ( 0.09575, 0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.09422, -0.00000) ( 0.00243, 0.00311) ( 0.00102, 0.00130) ( 0.00180, -0.00055) ( -0.00340, -0.00117) (
( 0.00243, -0.00311) ( 0.30617, 0.00000) ( -0.00473, -0.00844) ( 0.00194, 0.00305) ( 0.00081, 0.00116) (
( 0.00102, -0.00130) ( -0.00473, 0.00844) ( 0.48321, 0.00000) ( -0.00200, -0.00096) ( 0.00188, 0.00107) (
( 0.00180, 0.00055) ( 0.00194, -0.00305) ( -0.00200, 0.00096) ( 0.67068, 0.00000) ( 0.00099, 0.00445) (
( -0.00340, 0.00117) ( 0.00081, -0.00116) ( 0.00188, -0.00107) ( 0.00099, -0.00445) ( 0.85919, -0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( 0.00131, -0.00086) ( -0.37018, -0.00001) ( -0.00231, -0.00472) ( 0.00095, 0.00128) ( 0.00000, -0.00000) (
( 0.00140, -0.00123) ( -0.00369, 0.00754) ( -0.45512, 0.00003) ( 0.00000, 0.00000) ( 0.00095, 0.00128) (
( 0.00153, 0.00266) ( 0.00246, -0.00386) ( 0.00000, 0.00000) ( -0.45512, 0.00003) ( 0.00231, 0.00472) (
( -0.00742, 0.00235) ( 0.00000, 0.00000) ( 0.00246, -0.00386) ( 0.00369, -0.00754) ( -0.37018, -0.00001) (
( 0.00000, -0.00000) ( -0.00742, 0.00235) ( -0.00153, -0.00266) ( 0.00140, -0.00123) ( -0.00131, 0.00086) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( 0.00131, 0.00086) ( 0.00140, 0.00123) ( 0.00153, -0.00266) ( -0.00742, -0.00235) ( 0.00000, -0.00000) (
( -0.37018, 0.00001) ( -0.00369, -0.00754) ( 0.00246, 0.00386) ( 0.00000, 0.00000) ( -0.00742, -0.00235) (
( -0.00231, 0.00472) ( -0.45512, -0.00003) ( 0.00000, 0.00000) ( 0.00246, 0.00386) ( -0.00153, 0.00266) (
( 0.00095, -0.00128) ( 0.00000, 0.00000) ( -0.45512, -0.00003) ( 0.00369, 0.00754) ( 0.00140, 0.00123) (
( 0.00000, -0.00000) ( 0.00095, -0.00128) ( 0.00231, -0.00472) ( -0.37018, 0.00001) ( -0.00131, -0.00086) (
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
( 1.044, 0.000) ( -0.000, 0.001) ( -0.000, 0.000) ( 0.001, 0.001) ( -0.000, -0.001) ( 0.002, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( -0.000, -0.001) ( -0.000, -0.000) (
( -0.000, -0.001) ( 1.044, 0.000) ( -0.001, 0.000) ( 0.000, -0.000) ( -0.000, 0.000) ( -0.000, -0.000) ( -0.003, -0.000) ( -0.001, -0.001) ( 0.000, -0.000) ( -0.001, -0.001) (
( -0.000, -0.000) ( -0.001, -0.000) ( 1.042, 0.000) ( -0.001, 0.000) ( 0.000, -0.001) ( 0.000, 0.000) ( -0.001, 0.001) ( 0.001, -0.000) ( 0.001, 0.001) ( -0.000, 0.000) (
( 0.001, -0.001) ( 0.000, 0.000) ( -0.001, -0.000) ( 1.044, -0.000) ( 0.000, -0.000) ( 0.001, -0.001) ( 0.000, 0.001) ( 0.000, -0.001) ( 0.001, 0.000) ( 0.000, -0.000) (
( -0.000, 0.001) ( -0.000, -0.000) ( 0.000, 0.001) ( 0.000, 0.000) ( 0.094, -0.000) ( 0.003, 0.003) ( 0.002, 0.002) ( 0.002, -0.002) ( -0.008, -0.003) ( 0.000, -0.000) (
( 0.002, -0.000) ( -0.000, 0.000) ( 0.000, -0.000) ( 0.001, 0.001) ( 0.003, -0.003) ( 0.120, 0.000) ( -0.007, -0.012) ( 0.003, 0.005) ( 0.001, 0.001) ( -0.008, -0.003) (
( 0.000, 0.000) ( -0.003, 0.000) ( -0.001, -0.001) ( 0.000, -0.001) ( 0.002, -0.002) ( -0.007, 0.012) ( 0.114, 0.000) ( -0.001, 0.000) ( 0.004, 0.005) ( -0.001, 0.004) (
( 0.000, -0.000) ( -0.001, 0.001) ( 0.001, 0.000) ( 0.000, 0.001) ( 0.002, 0.002) ( 0.003, -0.005) ( -0.001, -0.000) ( 0.112, 0.000) ( 0.005, 0.013) ( 0.003, 0.001) (
( -0.000, 0.001) ( 0.000, 0.000) ( 0.001, -0.001) ( 0.001, -0.000) ( -0.008, 0.003) ( 0.001, -0.001) ( 0.004, -0.005) ( 0.005, -0.013) ( 0.117, -0.000) ( -0.004, -0.002) (
( -0.000, 0.000) ( -0.001, 0.001) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( -0.008, 0.003) ( -0.001, -0.004) ( 0.003, -0.001) ( -0.004, 0.002) ( 0.096, 0.000) (
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
=> On atom 2, for lpawu, local Mag. x is 0.00000000E+00
local Mag. y is 0.00000000E+00
local Mag. z is 0.00000000E+00
norm of Mag. is 0.00000000E+00
(along mag axis) occ. for majority spin is = 2.38833
(along mag axis) occ. for minority spin is = 2.38833
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.48338, 0.00000) ( 0.00154, 0.00092) ( 0.00226, 0.00151) ( 0.00005, -0.00165) ( 0.00118, -0.36548) (
( 0.00154, -0.00092) ( 0.47280, -0.00000) ( -0.00124, -0.00192) ( 0.00005, -0.19314) ( 0.00194, 0.00148) (
( 0.00226, -0.00151) ( -0.00124, 0.00192) ( 0.47205, 0.00000) ( -0.00021, -0.00269) ( 0.00145, 0.00184) (
( 0.00005, 0.00165) ( 0.00005, 0.19314) ( -0.00021, 0.00269) ( 0.47171, 0.00000) ( -0.00250, 0.00155) (
( 0.00118, 0.36548) ( 0.00194, -0.00148) ( 0.00145, -0.00184) ( -0.00250, -0.00155) ( 0.48839, 0.00000) (
Occupation matrix for component dwn-dwn
( 0.48338, 0.00000) ( 0.00154, -0.00102) ( 0.00226, -0.00032) ( 0.00005, 0.00254) ( 0.00118, 0.36686) (
( 0.00154, 0.00102) ( 0.47280, -0.00000) ( -0.00124, 0.00140) ( 0.00005, 0.19238) ( 0.00194, -0.00353) (
( 0.00226, 0.00032) ( -0.00124, -0.00140) ( 0.47205, -0.00000) ( -0.00021, 0.00265) ( 0.00145, -0.00440) (
( 0.00005, -0.00254) ( 0.00005, -0.19238) ( -0.00021, -0.00265) ( 0.47171, -0.00000) ( -0.00250, -0.00169) (
( 0.00118, -0.36686) ( 0.00194, 0.00353) ( 0.00145, 0.00440) ( -0.00250, 0.00169) ( 0.48839, -0.00000) (
Occupation matrix for component up-dwn
( 0.00000, -0.00000) ( -0.19382, 0.00262) ( 0.00107, -0.00341) ( -0.00029, 0.19263) ( 0.00043, 0.00020) (
( 0.19382, -0.00262) ( 0.00000, 0.00000) ( 0.00005, 0.32791) ( 0.00293, 0.00178) ( -0.00295, 0.18853) (
( -0.00107, 0.00341) ( -0.00005, -0.32791) ( 0.00000, -0.00000) ( 0.32896, -0.00007) ( 0.00503, 0.00373) (
( 0.00029, -0.19263) ( -0.00293, -0.00178) ( -0.32896, 0.00007) ( 0.00000, 0.00000) ( 0.19026, -0.00046) (
( -0.00043, -0.00020) ( 0.00295, -0.18853) ( -0.00503, -0.00373) ( -0.19026, 0.00046) ( 0.00000, -0.00000) (
Occupation matrix for component dwn-up
( 0.00000, -0.00000) ( 0.19382, 0.00262) ( -0.00107, -0.00341) ( 0.00029, 0.19263) ( -0.00043, 0.00020) (
( -0.19382, -0.00262) ( 0.00000, 0.00000) ( -0.00005, 0.32791) ( -0.00293, 0.00178) ( 0.00295, 0.18853) (
( 0.00107, 0.00341) ( 0.00005, -0.32791) ( 0.00000, -0.00000) ( -0.32896, -0.00007) ( -0.00503, 0.00373) (
( -0.00029, -0.19263) ( 0.00293, -0.00178) ( 0.32896, 0.00007) ( 0.00000, 0.00000) ( -0.19026, -0.00046) (
( 0.00043, -0.00020) ( -0.00295, -0.18853) ( 0.00503, -0.00373) ( 0.19026, 0.00046) ( 0.00000, -0.00000) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.85137, 0.00000) ( -0.00039, -0.00126) ( -0.00004, 0.00029) ( 0.00045, 0.00023) ( 0.00251, 0.00118) (
( -0.00039, 0.00126) ( 0.66540, 0.00000) ( 0.00121, 0.00102) ( 0.00054, -0.00005) ( -0.00358, 0.00223) (
( -0.00004, -0.00029) ( 0.00121, -0.00102) ( 0.47205, 0.00000) ( 0.00151, 0.00278) ( 0.00209, 0.00290) (
( 0.00045, -0.00023) ( 0.00054, 0.00005) ( 0.00151, -0.00278) ( 0.27911, 0.00000) ( 0.00057, 0.00063) (
( 0.00251, -0.00118) ( -0.00358, -0.00223) ( 0.00209, -0.00290) ( 0.00057, -0.00063) ( 0.12040, 0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.11903, -0.00000) ( 0.00002, -0.00061) ( 0.00125, 0.00471) ( 0.00505, -0.00235) ( 0.00251, 0.00118) (
( 0.00002, 0.00061) ( 0.27987, -0.00000) ( -0.00114, -0.00275) ( 0.00054, -0.00005) ( 0.00102, -0.00036) (
( 0.00125, -0.00471) ( -0.00114, 0.00275) ( 0.47205, -0.00000) ( -0.00084, -0.00100) ( 0.00080, -0.00151) (
( 0.00505, 0.00235) ( 0.00054, 0.00005) ( -0.00084, 0.00100) ( 0.66464, -0.00000) ( 0.00098, 0.00129) (
( 0.00251, -0.00118) ( 0.00102, 0.00036) ( 0.00080, 0.00151) ( 0.00098, -0.00129) ( 0.85274, -0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( -0.00020, 0.00043) ( -0.38262, -0.00008) ( -0.00114, -0.00187) ( 0.00027, -0.00025) ( 0.00000, -0.00000) (
( 0.00146, -0.00316) ( -0.00178, 0.00293) ( -0.46448, 0.00009) ( 0.00000, 0.00000) ( 0.00027, -0.00025) (
( 0.00597, 0.00339) ( 0.00075, -0.00001) ( 0.00000, -0.00000) ( -0.46448, 0.00009) ( 0.00114, 0.00187) (
( 0.00383, -0.00241) ( 0.00000, 0.00000) ( 0.00075, -0.00001) ( 0.00178, -0.00293) ( -0.38262, -0.00008) (
( 0.00000, -0.00000) ( 0.00383, -0.00241) ( -0.00597, -0.00339) ( 0.00146, -0.00316) ( 0.00020, -0.00043) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( -0.00020, -0.00043) ( 0.00146, 0.00316) ( 0.00597, -0.00339) ( 0.00383, 0.00241) ( 0.00000, -0.00000) (
( -0.38262, 0.00008) ( -0.00178, -0.00293) ( 0.00075, 0.00001) ( 0.00000, 0.00000) ( 0.00383, 0.00241) (
( -0.00114, 0.00187) ( -0.46448, -0.00009) ( 0.00000, -0.00000) ( 0.00075, 0.00001) ( -0.00597, 0.00339) (
( 0.00027, 0.00025) ( 0.00000, 0.00000) ( -0.46448, -0.00009) ( 0.00178, 0.00293) ( 0.00146, 0.00316) (
( 0.00000, -0.00000) ( 0.00027, 0.00025) ( 0.00114, -0.00187) ( -0.38262, 0.00008) ( 0.00020, 0.00043) (
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
( 1.043, 0.000) ( 0.001, 0.000) ( -0.000, 0.000) ( 0.001, -0.000) ( 0.000, -0.000) ( 0.001, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( -0.000, -0.000) ( -0.001, 0.000) (
( 0.001, -0.000) ( 1.043, -0.000) ( 0.000, 0.000) ( 0.000, -0.001) ( -0.000, -0.001) ( 0.000, -0.000) ( -0.002, -0.000) ( -0.001, -0.001) ( 0.000, -0.000) ( -0.001, 0.000) (
( -0.000, -0.000) ( 0.000, -0.000) ( 1.043, -0.000) ( -0.000, -0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( -0.001, 0.001) ( 0.001, -0.000) ( 0.000, 0.000) ( -0.000, 0.001) (
( 0.001, 0.000) ( 0.000, 0.001) ( -0.000, 0.000) ( 1.044, -0.000) ( 0.001, 0.000) ( 0.001, 0.000) ( 0.000, 0.001) ( 0.000, -0.000) ( -0.000, 0.000) ( -0.000, 0.000) (
( 0.000, 0.000) ( -0.000, 0.001) ( 0.000, 0.000) ( 0.001, -0.000) ( 0.119, -0.000) ( -0.000, -0.001) ( 0.002, 0.006) ( 0.008, -0.004) ( 0.005, 0.003) ( 0.000, -0.000) (
( 0.001, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.001, -0.000) ( -0.000, 0.001) ( 0.088, -0.000) ( -0.002, -0.005) ( 0.001, 0.000) ( 0.001, -0.000) ( 0.005, 0.003) (
( 0.000, -0.000) ( -0.002, 0.000) ( -0.001, -0.001) ( 0.000, -0.001) ( 0.002, -0.006) ( -0.002, 0.005) ( 0.094, -0.000) ( 0.000, 0.000) ( 0.001, -0.001) ( -0.007, 0.004) (
( 0.000, 0.000) ( -0.001, 0.001) ( 0.001, 0.000) ( 0.000, 0.000) ( 0.008, 0.004) ( 0.001, -0.000) ( 0.000, -0.000) ( 0.094, -0.000) ( 0.003, 0.005) ( 0.003, 0.004) (
( -0.000, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( -0.000, -0.000) ( 0.005, -0.003) ( 0.001, 0.000) ( 0.001, 0.001) ( 0.003, -0.005) ( 0.088, 0.000) ( 0.001, 0.001) (
( -0.001, -0.000) ( -0.001, -0.000) ( -0.000, -0.001) ( -0.000, -0.000) ( 0.000, -0.000) ( 0.005, -0.003) ( -0.007, -0.004) ( 0.003, -0.004) ( 0.001, -0.001) ( 0.120, 0.000) (
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.853E-04; max= 77.108E-03
reduced coordinates (array xred) for 4 atoms
-0.000000000000 0.000000000000 0.100000000000
-0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.250000000000
0.500000000000 0.500000000000 0.750000000000
rms dE/dt= 3.8368E+00; max dE/dt= 1.0686E+01; dE/dt below (all hartree)
1 2.438083361666 2.454219814957 10.686382840397
2 -1.088082894646 -1.064474298384 -5.478898048456
3 -1.144324377082 -1.183468057530 -3.628636525565
4 -0.163522800374 -0.170221708627 -1.487765786897
cartesian coordinates (angstrom) at end:
1 0.41910834920328 0.41910834920328 -0.00000000000000
2 2.09554174601640 2.09554174601640 -0.00000000000000
3 2.09554174601640 2.09554174601640 2.09554174601640
4 4.19108349203280 4.19108349203280 2.09554174601640
cartesian forces (hartree/bohr) at end:
1 -0.67543774600277 -0.67097793840726 0.05796151434790
2 0.34415421125173 0.35050092363788 -0.07307132337597
3 0.23526803893665 0.22576821680006 0.06586377801639
4 0.09601549581439 0.09470879796931 -0.05075396898831
frms,max,avg= 3.2759790E-01 6.7543775E-01 -1.245E-03 -1.630E-03 -1.031E-03 h/b
cartesian forces (eV/Angstrom) at end:
1 -34.73240245736820 -34.50306994936651 2.98050065351473
2 17.69711959885669 18.02348064424039 -3.75747820817886
3 12.09796796531115 11.60946751108856 3.38685135523737
4 4.93731489320035 4.87012179403755 -2.60987380057324
frms,max,avg= 1.6845760E+01 3.4732402E+01 -6.402E-02 -8.382E-02 -5.303E-02 e/A
length scales= 7.920000000000 7.920000000000 7.920000000000 bohr
= 4.191083492033 4.191083492033 4.191083492033 angstroms
Fermi (or HOMO) energy (hartree) = 0.85106 Average Vxc (hartree)= -0.57625
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 50, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-62.20198 -62.19988 -61.93272 -61.93052 -9.03915 -9.03654 -8.99036 -8.98528
-8.95688 -8.95499 -8.91148 -8.91112 -7.13765 -7.13745 -7.12420 -7.12403
-0.84053 -0.83645 -0.68356 -0.68067 -0.49222 -0.49170 -0.22680 -0.22335
-0.08971 -0.08451 0.04405 0.04652 0.13730 0.13916 0.19197 0.20157
0.25025 0.25416 0.35509 0.35713 0.37516 0.38985 0.49349 0.52237
0.67535 0.68104 0.71421 0.72600 0.74902 0.76733 0.78884 0.79711
0.84525 0.88506
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.70812 0.00067
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 : 6.96059648431337E+01
hartree : 3.31800203529290E+01
xc : -2.81104587922559E+01
Ewald energy : -2.29529573731543E+02
psp_core : 2.14477051759375E+01
local_psp : -1.19766048599557E+02
spherical_terms : -3.41841010050078E+02
internal : -5.95013400801434E+02
'-kT*entropy' : -4.27482182516274E-03
total_energy : -5.95017675623259E+02
total_energy_eV : -1.61912543748695E+04
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -3.44310429935651E+02
Ewald energy : -2.29529573731543E+02
psp_core : 2.14477051759375E+01
xc_dc : -2.44274600159932E+01
spherical_terms : -1.94349752671594E+01
internal : -5.96254733774409E+02
'-kT*entropy' : -4.27482182516274E-03
total_energy_dc : -5.96259008596234E+02
total_energy_dc_eV : -1.62250327628952E+04
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.29649138E-01 sigma(3 2)= -3.16723011E-03
sigma(2 2)= 4.29715175E-01 sigma(3 1)= -3.17265976E-03
sigma(3 3)= 4.39962593E-01 sigma(2 1)= -3.66992491E-04
-Cartesian components of stress tensor (GPa) [Pressure= -1.2743E+04 GPa]
- sigma(1 1)= 1.26407119E+04 sigma(3 2)= -9.31831114E+01
- sigma(2 2)= 1.26426548E+04 sigma(3 1)= -9.33428572E+01
- sigma(3 3)= 1.29441442E+04 sigma(2 1)= -1.07972901E+01
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 4, nkpt: 8, mband: 50, nsppol: 1, nspinor: 2, nspden: 1, mpw: 277, }
cutoff_energies: {ecut: 8.0, pawecutdg: 10.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.50000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.9600000 3.9600000 G(1)= -0.1262626 0.1262626 0.1262626
R(2)= 3.9600000 0.0000000 3.9600000 G(2)= 0.1262626 -0.1262626 0.1262626
R(3)= 7.9200000 7.9200000 0.0000000 G(3)= 0.0631313 0.0631313 -0.0631313
Unit cell volume ucvol= 2.4839654E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 30
ecut(hartree)= 8.000 => boxcut(ratio)= 2.10597
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00699
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 270.500 270.474
******************************************
DFT+U Method used: FLL (no use of occupation matrix) - experimental
Magnetic DC : option_interaction = 3
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 6, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -533.23030733289 -5.332E+02 2.143E+03 2.189E+02 1.960E+00 1.960E+00
ETOT 2 -598.68871646025 -6.546E+01 3.998E+00 8.509E+01 1.774E+00 2.376E-01
ETOT 3 -596.97044727730 1.718E+00 7.538E-01 3.244E+01 2.584E-01 3.571E-01
ETOT 4 -596.08125328055 8.892E-01 3.766E-01 1.731E+00 3.928E-01 7.222E-01
ETOT 5 -596.18454155052 -1.033E-01 3.127E-02 1.169E+00 1.636E-01 5.789E-01
ETOT 6 -596.25900859579 -7.447E-02 7.711E-02 6.372E-02 9.681E-02 6.754E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.29649138E-01 sigma(3 2)= -3.16723012E-03
sigma(2 2)= 4.29715175E-01 sigma(3 1)= -3.17265977E-03
sigma(3 3)= 4.39962593E-01 sigma(2 1)= -3.66992489E-04
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
density residual= 6.372E-02 exceeds tolvrs= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.9600000, 3.9600000, ]
- [ 3.9600000, 0.0000000, 3.9600000, ]
- [ 7.9200000, 7.9200000, 0.0000000, ]
lattice_lengths: [ 5.60029, 5.60029, 11.20057, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.4839654E+02
convergence: {deltae: -7.447E-02, res2: 6.372E-02, residm: 7.711E-02, diffor: 9.681E-02, }
etotal : -5.96259009E+02
entropy : 0.00000000E+00
fermie : 8.51060405E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.29649138E-01, -3.66992489E-04, -3.17265977E-03, ]
- [ -3.66992489E-04, 4.29715175E-01, -3.16723012E-03, ]
- [ -3.17265977E-03, -3.16723012E-03, 4.39962593E-01, ]
pressure_GPa: -1.2743E+04
xred :
- [ -5.5982E-18, 5.5982E-18, 1.0000E-01, Ni]
- [ -2.7711E-17, 2.7711E-17, 5.0000E-01, Ni]
- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, O]
- [ 5.0000E-01, 5.0000E-01, 7.5000E-01, O]
cartesian_forces: # hartree/bohr
- [ -6.75437744E-01, -6.70977938E-01, 5.79615133E-02, ]
- [ 3.44154210E-01, 3.50500924E-01, -7.30713227E-02, ]
- [ 2.35268038E-01, 2.25768217E-01, 6.58637784E-02, ]
- [ 9.60154957E-02, 9.47087981E-02, -5.07539690E-02, ]
force_length_stats: {min: 1.44099609E-01, max: 9.53827593E-01, mean: 4.81801191E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.30000 15.71141942
2 2.30000 15.54591293
3 1.21105 3.82987700
4 1.21105 3.61786374
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 12.180873550131222
Compensation charge over fine fft grid = 12.164663169663969
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
-5.46920 -1.83406 -0.00919 -0.00059 -0.00816 -0.00467 -0.00019 -0.00425 0.00011 -0.00062 0.00398 0.00002 ...
-1.83406 -0.87074 -0.00465 -0.00017 -0.00423 -0.00234 -0.00000 -0.00218 0.00024 -0.00025 0.00213 -0.00003 ...
-0.00919 -0.00465 -5.31776 -0.00056 0.00007 -1.26482 -0.00016 0.00020 -0.00632 -0.00050 0.00546 -0.00004 ...
-0.00059 -0.00017 -0.00056 -5.31230 0.00003 -0.00016 -1.26235 -0.00001 -0.00004 -0.00697 -0.00040 -0.00621 ...
-0.00816 -0.00423 0.00007 0.00003 -5.31892 0.00020 -0.00001 -1.26514 -0.00715 -0.00004 0.00494 -0.00049 ...
-0.00467 -0.00234 -1.26482 -0.00016 0.00020 -0.51099 -0.00007 0.00011 -0.00259 -0.00012 0.00239 -0.00002 ...
-0.00019 -0.00000 -0.00016 -1.26235 -0.00001 -0.00007 -0.50973 -0.00002 -0.00002 -0.00277 -0.00007 -0.00251 ...
-0.00425 -0.00218 0.00020 -0.00001 -1.26514 0.00011 -0.00002 -0.51110 -0.00286 -0.00002 0.00222 -0.00011 ...
0.00011 0.00024 -0.00632 -0.00004 -0.00715 -0.00259 -0.00002 -0.00286 -2.96417 -0.00025 -0.00028 -0.00073 ...
-0.00062 -0.00025 -0.00050 -0.00697 -0.00004 -0.00012 -0.00277 -0.00002 -0.00025 -2.96062 0.00078 0.00078 ...
0.00398 0.00213 0.00546 -0.00040 0.00494 0.00239 -0.00007 0.00222 -0.00028 0.00078 -2.95888 0.00027 ...
0.00002 -0.00003 -0.00004 -0.00621 -0.00049 -0.00002 -0.00251 -0.00011 -0.00073 0.00078 0.00027 -2.96079 ...
... 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 -25.70931 -0.00000 -0.00000 -3.59238 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 25.70931 0.00000 -0.00000 3.59238 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -3.59238 -0.00000 -0.00000 -0.50935 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 3.59238 0.00000 0.00000 0.50935 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00019 0.00044 0.00064 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00000 -0.00048 -1.91474 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00044 0.00048 -0.00000 -0.00198 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00064 1.91474 0.00198 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component dwn-dwn
=== REAL PART:
-5.46920 -1.83406 -0.00919 -0.00059 -0.00816 -0.00467 -0.00019 -0.00425 0.00011 -0.00062 0.00398 0.00002 ...
-1.83406 -0.87074 -0.00465 -0.00017 -0.00423 -0.00234 -0.00000 -0.00218 0.00024 -0.00025 0.00213 -0.00003 ...
-0.00919 -0.00465 -5.31776 -0.00056 0.00007 -1.26482 -0.00016 0.00020 -0.00632 -0.00050 0.00546 -0.00004 ...
-0.00059 -0.00017 -0.00056 -5.31230 0.00003 -0.00016 -1.26235 -0.00001 -0.00004 -0.00697 -0.00040 -0.00621 ...
-0.00816 -0.00423 0.00007 0.00003 -5.31892 0.00020 -0.00001 -1.26514 -0.00715 -0.00004 0.00494 -0.00049 ...
-0.00467 -0.00234 -1.26482 -0.00016 0.00020 -0.51099 -0.00007 0.00011 -0.00259 -0.00012 0.00239 -0.00002 ...
-0.00019 -0.00000 -0.00016 -1.26235 -0.00001 -0.00007 -0.50973 -0.00002 -0.00002 -0.00277 -0.00007 -0.00251 ...
-0.00425 -0.00218 0.00020 -0.00001 -1.26514 0.00011 -0.00002 -0.51110 -0.00286 -0.00002 0.00222 -0.00011 ...
0.00011 0.00024 -0.00632 -0.00004 -0.00715 -0.00259 -0.00002 -0.00286 -2.96417 -0.00025 -0.00028 -0.00073 ...
-0.00062 -0.00025 -0.00050 -0.00697 -0.00004 -0.00012 -0.00277 -0.00002 -0.00025 -2.96062 0.00078 0.00078 ...
0.00398 0.00213 0.00546 -0.00040 0.00494 0.00239 -0.00007 0.00222 -0.00028 0.00078 -2.95888 0.00027 ...
0.00002 -0.00003 -0.00004 -0.00621 -0.00049 -0.00002 -0.00251 -0.00011 -0.00073 0.00078 0.00027 -2.96079 ...
... 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 25.70931 -0.00000 -0.00000 3.59238 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -25.70931 0.00000 -0.00000 -3.59238 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 3.59238 -0.00000 -0.00000 0.50935 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -3.59238 0.00000 0.00000 -0.50935 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00044 0.00035 -0.00008 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00044 -0.00000 0.00053 1.91265 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00035 -0.00053 -0.00000 0.00101 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -1.91265 -0.00101 -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 25.70931 0.00000 0.00000 3.59238 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -25.70931 0.00000 0.00000 -3.59238 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 3.59238 0.00000 0.00000 0.50935 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -3.59238 0.00000 0.00000 -0.50935 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.91287 -0.00003 -0.00069 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.91287 0.00000 -0.00116 0.00163 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00116 0.00000 3.31483 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00069 -0.00163 -3.31483 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 25.70931 -0.00000 -0.00000 3.59238 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -25.70931 -0.00000 -0.00000 -3.59238 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 3.59238 0.00000 -0.00000 0.50935 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -3.59238 0.00000 0.00000 -0.50935 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00017 0.00006 1.91268 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00000 3.31364 0.00058 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -3.31364 -0.00000 -0.00115 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.91268 -0.00058 0.00115 -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 -25.70931 0.00000 0.00000 -3.59238 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 25.70931 0.00000 0.00000 3.59238 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -3.59238 0.00000 0.00000 -0.50935 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 3.59238 0.00000 0.00000 0.50935 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.91287 0.00003 0.00069 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.91287 0.00000 0.00116 -0.00163 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00116 0.00000 -3.31483 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00069 0.00163 3.31483 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 25.70931 -0.00000 -0.00000 3.59238 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -25.70931 -0.00000 -0.00000 -3.59238 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 3.59238 0.00000 -0.00000 0.50935 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -3.59238 0.00000 0.00000 -0.50935 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00017 0.00006 1.91268 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00000 3.31364 0.00058 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -3.31364 -0.00000 -0.00115 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.91268 -0.00058 0.00115 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component up-up
=== REAL PART:
0.61851 1.03947 -0.00068 0.00050 -0.00067 -0.00105 0.00077 -0.00103 0.00004 -0.00004 0.00005 -0.00004 ...
1.03947 1.74378 -0.00107 0.00079 -0.00105 -0.00164 0.00121 -0.00162 0.00006 -0.00006 0.00008 -0.00006 ...
-0.00068 -0.00107 -0.22463 0.00019 -0.00026 -0.23498 0.00027 -0.00036 0.00029 -0.00023 -0.00026 0.00001 ...
0.00050 0.00079 0.00019 -0.22537 0.00020 0.00027 -0.23604 0.00028 0.00001 0.00028 -0.00033 0.00027 ...
-0.00067 -0.00105 -0.00026 0.00020 -0.22464 -0.00036 0.00028 -0.23499 0.00029 0.00001 -0.00026 -0.00023 ...
-0.00105 -0.00164 -0.23498 0.00027 -0.00036 -0.20456 0.00037 -0.00051 0.00041 -0.00033 -0.00037 0.00001 ...
0.00077 0.00121 0.00027 -0.23604 0.00028 0.00037 -0.20604 0.00039 0.00001 0.00040 -0.00047 0.00039 ...
-0.00103 -0.00162 -0.00036 0.00028 -0.23499 -0.00051 0.00039 -0.20457 0.00042 0.00001 -0.00037 -0.00033 ...
0.00004 0.00006 0.00029 0.00001 0.00029 0.00041 0.00001 0.00042 -0.01187 0.00002 0.00002 0.00002 ...
-0.00004 -0.00006 -0.00023 0.00028 0.00001 -0.00033 0.00040 0.00001 0.00002 -0.01193 0.00001 -0.00002 ...
0.00005 0.00008 -0.00026 -0.00033 -0.00026 -0.00037 -0.00047 -0.00037 0.00002 0.00001 -0.01202 0.00001 ...
-0.00004 -0.00006 0.00001 0.00027 -0.00023 0.00001 0.00039 -0.00033 0.00002 -0.00002 0.00001 -0.01193 ...
... 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 -0.44139 -0.00000 -0.00000 -0.63451 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.44139 0.00000 -0.00000 0.63451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.63451 -0.00000 -0.00000 -0.91331 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.63451 0.00000 0.00000 0.91331 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.01737 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01737 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component dwn-dwn
=== REAL PART:
0.61851 1.03947 -0.00068 0.00050 -0.00067 -0.00105 0.00077 -0.00103 0.00004 -0.00004 0.00005 -0.00004 ...
1.03947 1.74378 -0.00107 0.00079 -0.00105 -0.00164 0.00121 -0.00162 0.00006 -0.00006 0.00008 -0.00006 ...
-0.00068 -0.00107 -0.22463 0.00019 -0.00026 -0.23498 0.00027 -0.00036 0.00029 -0.00023 -0.00026 0.00001 ...
0.00050 0.00079 0.00019 -0.22537 0.00020 0.00027 -0.23604 0.00028 0.00001 0.00028 -0.00033 0.00027 ...
-0.00067 -0.00105 -0.00026 0.00020 -0.22464 -0.00036 0.00028 -0.23499 0.00029 0.00001 -0.00026 -0.00023 ...
-0.00105 -0.00164 -0.23498 0.00027 -0.00036 -0.20456 0.00037 -0.00051 0.00041 -0.00033 -0.00037 0.00001 ...
0.00077 0.00121 0.00027 -0.23604 0.00028 0.00037 -0.20604 0.00039 0.00001 0.00040 -0.00047 0.00039 ...
-0.00103 -0.00162 -0.00036 0.00028 -0.23499 -0.00051 0.00039 -0.20457 0.00042 0.00001 -0.00037 -0.00033 ...
0.00004 0.00006 0.00029 0.00001 0.00029 0.00041 0.00001 0.00042 -0.01187 0.00002 0.00002 0.00002 ...
-0.00004 -0.00006 -0.00023 0.00028 0.00001 -0.00033 0.00040 0.00001 0.00002 -0.01193 0.00001 -0.00002 ...
0.00005 0.00008 -0.00026 -0.00033 -0.00026 -0.00037 -0.00047 -0.00037 0.00002 0.00001 -0.01202 0.00001 ...
-0.00004 -0.00006 0.00001 0.00027 -0.00023 0.00001 0.00039 -0.00033 0.00002 -0.00002 0.00001 -0.01193 ...
... 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 0.44139 -0.00000 -0.00000 0.63451 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.44139 0.00000 -0.00000 -0.63451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.63451 -0.00000 -0.00000 0.91331 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.63451 0.00000 0.00000 -0.91331 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.01737 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01737 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component up-dwn
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.44139 0.00000 0.00000 0.63451 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.44139 0.00000 0.00000 -0.63451 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.63451 0.00000 0.00000 0.91331 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.63451 0.00000 0.00000 -0.91331 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01737 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01737 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03009 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03009 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 0.44139 -0.00000 -0.00000 0.63451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.44139 -0.00000 -0.00000 -0.63451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.63451 0.00000 -0.00000 0.91331 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.63451 0.00000 0.00000 -0.91331 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.01737 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.03009 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03009 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01737 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component dwn-up
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.44139 0.00000 0.00000 -0.63451 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.44139 0.00000 0.00000 0.63451 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.63451 0.00000 0.00000 -0.91331 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.63451 0.00000 0.00000 0.91331 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01737 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01737 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03009 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03009 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 0.44139 -0.00000 -0.00000 0.63451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.44139 -0.00000 -0.00000 -0.63451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.63451 0.00000 -0.00000 0.91331 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.63451 0.00000 0.00000 -0.91331 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.01737 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.03009 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03009 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01737 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
=== REAL PART:
2.69774 -1.66176 0.00075 -0.00086 0.00090 -0.00005 0.00665 -0.00277 -0.00490 -0.00169 -0.00393 -0.00120 ...
-1.66176 3.89068 -0.00071 0.00286 -0.00135 0.00282 -0.02027 0.01074 0.01381 0.00266 0.01104 0.00101 ...
0.00075 -0.00071 0.94331 0.00342 0.00190 -1.01459 -0.00864 -0.00878 -0.00304 0.00135 -0.00020 -0.00051 ...
-0.00086 0.00286 0.00342 0.93738 0.00336 -0.00829 -0.99451 -0.00784 0.00015 -0.00506 0.00034 -0.00451 ...
0.00090 -0.00135 0.00190 0.00336 0.94335 -0.00881 -0.00819 -1.01489 -0.00248 -0.00021 0.00044 0.00143 ...
-0.00005 0.00282 -1.01459 -0.00829 -0.00881 4.64084 0.02333 0.06137 0.01762 -0.01374 -0.00429 0.00465 ...
0.00665 -0.02027 -0.00864 -0.99451 -0.00819 0.02333 4.54281 0.01926 -0.00119 0.03992 -0.00383 0.03533 ...
-0.00277 0.01074 -0.00878 -0.00784 -1.01489 0.06137 0.01926 4.64494 0.01223 0.00187 -0.00671 -0.01546 ...
-0.00490 0.01381 -0.00304 0.00015 -0.00248 0.01762 -0.00119 0.01223 0.99948 0.00253 0.00348 0.00038 ...
-0.00169 0.00266 0.00135 -0.00506 -0.00021 -0.01374 0.03992 0.00187 0.00253 1.02084 -0.01101 -0.00634 ...
-0.00393 0.01104 -0.00020 0.00034 0.00044 -0.00429 -0.00383 -0.00671 0.00348 -0.01101 1.00595 -0.00402 ...
-0.00120 0.00101 -0.00051 -0.00451 0.00143 0.00465 0.03533 -0.01546 0.00038 -0.00634 -0.00402 1.01277 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 -0.00000 -0.00009 -0.00014 -0.00034 0.00053 0.00098 0.00318 -0.00005 0.00052 -0.00034 -0.00044 ...
0.00000 0.00000 0.00025 0.00042 0.00102 -0.00153 -0.00288 -0.00943 0.00017 -0.00155 0.00102 0.00129 ...
0.00009 -0.00025 -0.00000 -0.00004 -0.00007 0.00003 0.00048 0.00063 0.00053 -0.00026 -0.00027 -0.00007 ...
0.00014 -0.00042 0.00004 0.00000 -0.00001 -0.00023 -0.00000 0.00022 0.00002 -0.00041 0.00067 -0.00000 ...
0.00034 -0.00102 0.00007 0.00001 -0.00000 -0.00067 -0.00015 -0.00016 -0.00034 -0.00015 0.00057 -0.00018 ...
-0.00053 0.00153 -0.00003 0.00023 0.00067 0.00000 -0.00270 -0.00608 -0.00609 0.00087 0.00236 0.00005 ...
-0.00098 0.00288 -0.00048 0.00000 0.00015 0.00270 -0.00000 -0.00248 0.00021 0.00274 -0.00435 -0.00155 ...
-0.00318 0.00943 -0.00063 -0.00022 0.00016 0.00608 0.00248 0.00000 0.00441 0.00113 -0.00573 0.00064 ...
0.00005 -0.00017 -0.00053 -0.00002 0.00034 0.00609 -0.00021 -0.00441 -0.00000 0.00458 0.00198 0.00289 ...
-0.00052 0.00155 0.00026 0.00041 0.00015 -0.00087 -0.00274 -0.00113 -0.00458 0.00000 0.00319 -0.00432 ...
0.00034 -0.00102 0.00027 -0.00067 -0.00057 -0.00236 0.00435 0.00573 -0.00198 -0.00319 0.00000 -0.00011 ...
0.00044 -0.00129 0.00007 0.00000 0.00018 -0.00005 0.00155 -0.00064 -0.00289 0.00432 0.00011 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 -0.00001 0.00031 -0.00022 -0.00028 -0.00144 -0.00215 0.00373 0.00052 -0.00401 0.00206 0.00270 ...
0.00001 -0.00000 -0.00075 -0.00027 0.00083 0.00367 0.00623 -0.01110 -0.00171 0.01083 -0.00609 -0.00818 ...
-0.00031 0.00075 0.00000 0.90011 0.00153 -0.00427 -0.58125 -0.00485 -0.00022 -0.00294 0.00029 -0.00208 ...
0.00022 0.00027 -0.90011 -0.00000 -0.00066 0.58854 0.00455 0.00279 0.00333 0.00059 0.00403 -0.00060 ...
0.00028 -0.00083 -0.00153 0.00066 -0.00000 0.00040 0.00012 0.00038 0.00106 0.00312 0.00006 -0.00131 ...
0.00144 -0.00367 0.00427 -0.58854 -0.00040 0.00000 0.20155 -0.00144 0.00328 0.01696 -0.00381 0.00832 ...
0.00215 -0.00623 0.58125 -0.00455 -0.00012 -0.20155 -0.00000 0.00443 -0.02117 -0.00550 -0.03512 0.00670 ...
-0.00373 0.01110 0.00485 -0.00279 -0.00038 0.00144 -0.00443 -0.00000 -0.01241 -0.02351 -0.00066 0.00847 ...
-0.00052 0.00171 0.00022 -0.00333 -0.00106 -0.00328 0.02117 0.01241 -0.00000 0.00015 0.00115 0.37712 ...
0.00401 -0.01083 0.00294 -0.00059 -0.00312 -0.01696 0.00550 0.02351 -0.00015 -0.00000 0.66634 0.00767 ...
-0.00206 0.00609 -0.00029 -0.00403 -0.00006 0.00381 0.03512 0.00066 -0.00115 -0.66634 -0.00000 -0.00572 ...
-0.00270 0.00818 0.00208 0.00060 0.00131 -0.00832 -0.00670 -0.00847 -0.37712 -0.00767 0.00572 -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 0.00002 0.00018 0.00009 -0.00055 -0.00247 0.00263 0.00362 -0.00115 -0.00346 -0.00052 0.00409 ...
-0.00002 -0.00000 -0.00052 0.00057 0.00146 0.00726 -0.00767 -0.01011 0.00344 0.01043 0.00148 -0.01087 ...
-0.00018 0.00052 -0.00000 -0.00065 0.00149 -0.00018 -0.00008 0.00017 -0.00186 0.00180 0.00035 -0.00251 ...
-0.00009 -0.00057 0.00065 -0.00000 0.90009 -0.00273 -0.00448 -0.58814 -0.00358 0.00109 -0.00258 -0.00041 ...
0.00055 -0.00146 -0.00149 -0.90009 -0.00000 0.00446 0.58085 0.00435 -0.00078 0.00269 0.00076 0.00283 ...
0.00247 -0.00726 0.00018 0.00273 -0.00446 -0.00000 0.00441 -0.00569 0.01895 -0.01060 -0.00388 0.02007 ...
-0.00263 0.00767 0.00008 0.00448 -0.58085 -0.00441 -0.00000 0.19664 0.02314 -0.01193 0.02388 0.00219 ...
-0.00362 0.01011 -0.00017 0.58814 -0.00435 0.00569 -0.19664 -0.00000 0.00722 -0.01256 -0.00718 -0.01760 ...
0.00115 -0.00344 0.00186 0.00358 0.00078 -0.01895 -0.02314 -0.00722 -0.00000 -0.37806 -0.00303 -0.00507 ...
0.00346 -0.01043 -0.00180 -0.00109 -0.00269 0.01060 0.01193 0.01256 0.37806 -0.00000 -0.00564 0.01571 ...
0.00052 -0.00148 -0.00035 0.00258 -0.00076 0.00388 -0.02388 0.00718 0.00303 0.00564 -0.00000 0.67358 ...
-0.00409 0.01087 0.00251 0.00041 -0.00283 -0.02007 -0.00219 0.01760 0.00507 -0.01571 -0.67358 -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 -0.00087 0.00011 0.00064 0.00622 -0.00129 -0.00335 0.00011 -0.00270 0.00070 0.00398 ...
-0.00000 -0.00000 0.00178 -0.00031 -0.00099 -0.01887 0.00378 0.01038 -0.00053 0.00818 -0.00210 -0.01183 ...
0.00087 -0.00178 0.00000 -0.00168 -0.90235 0.00297 0.00598 0.58846 0.00389 0.00082 0.00006 0.00212 ...
-0.00011 0.00031 0.00168 -0.00000 -0.00172 -0.00184 -0.00003 0.00198 0.00009 0.00203 -0.00044 -0.00096 ...
-0.00064 0.00099 0.90235 0.00172 -0.00000 -0.58845 -0.00636 -0.00292 -0.00335 -0.00104 -0.00105 -0.00004 ...
-0.00622 0.01887 -0.00297 0.00184 0.58845 0.00000 -0.00896 -0.19144 -0.02899 -0.00868 0.00087 -0.02040 ...
0.00129 -0.00378 -0.00598 0.00003 0.00636 0.00896 0.00000 -0.01052 -0.00195 -0.01053 0.00470 0.00221 ...
0.00335 -0.01038 -0.58846 -0.00198 0.00292 0.19144 0.01052 -0.00000 0.02410 0.01003 0.00516 0.00075 ...
-0.00011 0.00053 -0.00389 -0.00009 0.00335 0.02899 0.00195 -0.02410 0.00000 -0.00391 0.00072 0.00374 ...
0.00270 -0.00818 -0.00082 -0.00203 0.00104 0.00868 0.01053 -0.01003 0.00391 0.00000 -0.00673 -0.38374 ...
-0.00070 0.00210 -0.00006 0.00044 0.00105 -0.00087 -0.00470 -0.00516 -0.00072 0.00673 0.00000 -0.01394 ...
-0.00398 0.01183 -0.00212 0.00096 0.00004 0.02040 -0.00221 -0.00075 -0.00374 0.38374 0.01394 0.00000 ...
... only 12 components have been written...
Atom # 4 - Component dens (n)
=== REAL PART:
2.67148 -0.31803 0.03789 -0.02565 0.03537 -0.03084 0.01710 -0.02954 0.06920 -0.05453 0.07143 -0.05565 ...
-0.31803 0.14175 -0.00767 -0.00109 -0.00456 0.01106 -0.00238 0.00957 -0.04813 0.03535 -0.11109 0.03644 ...
0.03789 -0.00767 3.65621 -0.07726 -0.01186 -1.81978 0.04772 -0.01351 -0.00911 0.00994 -0.02628 0.04576 ...
-0.02565 -0.00109 -0.07726 3.52184 -0.05444 0.04808 -1.70344 0.03673 -0.00886 -0.01828 0.12027 -0.02449 ...
0.03537 -0.00456 -0.01186 -0.05444 3.68866 -0.01465 0.03327 -1.83666 -0.00563 0.05489 -0.04857 0.00765 ...
-0.03084 0.01106 -1.81978 0.04808 -0.01465 1.47983 -0.02495 0.02262 0.01291 -0.01353 0.03372 -0.01928 ...
0.01710 -0.00238 0.04772 -1.70344 0.03327 -0.02495 1.39009 -0.01760 0.01373 0.02141 -0.06833 0.02398 ...
-0.02954 0.00957 -0.01351 0.03673 -1.83666 0.02262 -0.01760 1.48848 0.01098 -0.02434 0.04474 -0.01283 ...
0.06920 -0.04813 -0.00911 -0.00886 -0.00563 0.01291 0.01373 0.01098 1.14804 0.05304 -0.13633 0.05429 ...
-0.05453 0.03535 0.00994 -0.01828 0.05489 -0.01353 0.02141 -0.02434 0.05304 1.28081 -0.19728 0.25162 ...
0.07143 -0.11109 -0.02628 0.12027 -0.04857 0.03372 -0.06833 0.04474 -0.13633 -0.19728 2.94736 -0.20021 ...
-0.05565 0.03644 0.04576 -0.02449 0.00765 -0.01928 0.02398 -0.01283 0.05429 0.25162 -0.20021 1.28283 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 -0.00028 0.00101 0.00042 -0.00166 -0.00048 -0.00008 0.00092 0.00021 0.00011 0.00008 -0.00010 ...
0.00028 0.00000 -0.00221 0.00355 0.00437 0.00107 -0.00204 -0.00196 -0.00034 0.00016 -0.00025 -0.00124 ...
-0.00101 0.00221 0.00000 -0.00542 0.03406 0.00308 -0.00145 -0.01745 -0.00409 0.00656 0.00309 -0.00396 ...
-0.00042 -0.00355 0.00542 -0.00000 -0.01441 -0.00081 -0.00207 0.00658 -0.00060 -0.00863 -0.00178 -0.00466 ...
0.00166 -0.00437 -0.03406 0.01441 0.00000 0.01710 -0.00573 -0.00027 0.00449 -0.00503 -0.00072 -0.00222 ...
0.00048 -0.00107 -0.00308 0.00081 -0.01710 0.00000 0.00158 0.00880 0.00279 -0.00296 -0.00224 0.00176 ...
0.00008 0.00204 0.00145 0.00207 0.00573 -0.00158 0.00000 -0.00205 0.00012 0.00485 0.00126 0.00229 ...
-0.00092 0.00196 0.01745 -0.00658 0.00027 -0.00880 0.00205 -0.00000 -0.00309 0.00250 0.00076 0.00127 ...
-0.00021 0.00034 0.00409 0.00060 -0.00449 -0.00279 -0.00012 0.00309 -0.00000 0.00112 -0.00030 0.00188 ...
-0.00011 -0.00016 -0.00656 0.00863 0.00503 0.00296 -0.00485 -0.00250 -0.00112 -0.00000 -0.00060 -0.00134 ...
-0.00008 0.00025 -0.00309 0.00178 0.00072 0.00224 -0.00126 -0.00076 0.00030 0.00060 0.00000 0.00022 ...
0.00010 0.00124 0.00396 0.00466 0.00222 -0.00176 -0.00229 -0.00127 -0.00188 0.00134 -0.00022 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component magn (x)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 0.00007 0.00860 0.00976 -0.00241 -0.01030 -0.01232 0.00190 0.01076 -0.01674 -0.00053 0.01720 ...
-0.00007 0.00000 -0.01500 -0.00387 -0.00223 0.01219 0.00774 0.00056 -0.00749 0.01375 -0.00107 -0.00654 ...
-0.00860 0.01500 -0.00000 -1.46417 -0.02848 -0.00605 0.76311 0.01169 -0.01131 -0.04545 -0.08286 0.01819 ...
-0.00976 0.00387 1.46417 0.00000 -0.09035 -0.80242 0.00710 0.04274 -0.06711 -0.05400 0.07125 0.00598 ...
0.00241 0.00223 0.02848 0.09035 -0.00000 -0.01996 -0.05398 -0.00372 -0.00843 -0.00905 -0.00486 -0.00296 ...
0.01030 -0.01219 0.00605 0.80242 0.01996 -0.00000 0.14268 -0.00661 0.00891 0.04238 0.03261 0.00936 ...
0.01232 -0.00774 -0.76311 -0.00710 0.05398 -0.14268 -0.00000 -0.02716 0.03788 0.04924 -0.03057 -0.00254 ...
-0.00190 -0.00056 -0.01169 -0.04274 0.00372 0.00661 0.02716 0.00000 0.00433 0.00690 -0.00292 0.00009 ...
-0.01076 0.00749 0.01131 0.06711 0.00843 -0.00891 -0.03788 -0.00433 0.00000 0.05364 -0.08658 -0.00911 ...
0.01674 -0.01375 0.04545 0.05400 0.00905 -0.04238 -0.04924 -0.00690 -0.05364 0.00000 0.06890 -0.04126 ...
0.00053 0.00107 0.08286 -0.07125 0.00486 -0.03261 0.03057 0.00292 0.08658 -0.06890 0.00000 0.09591 ...
-0.01720 0.00654 -0.01819 -0.00598 0.00296 -0.00936 0.00254 -0.00009 0.00911 0.04126 -0.09591 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component magn (y)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 0.00031 0.00125 -0.01245 -0.00729 -0.00163 0.01344 0.00959 -0.01158 -0.01680 0.00013 0.01629 ...
-0.00031 -0.00000 0.00793 0.01190 0.00822 -0.00315 -0.01178 -0.00897 0.00784 0.00675 0.00010 -0.01195 ...
-0.00125 -0.00793 -0.00000 -0.08282 -0.02155 0.00211 0.04951 0.01720 0.01121 -0.00203 0.01711 0.00881 ...
0.01245 -0.01190 0.08282 -0.00000 -1.48041 -0.03557 -0.00595 0.80990 0.07175 -0.00780 -0.05977 0.05393 ...
0.00729 -0.00822 0.02155 1.48041 -0.00000 -0.00997 -0.76755 0.00532 0.00442 -0.01205 0.07787 0.04345 ...
0.00163 0.00315 -0.00211 0.03557 0.00997 -0.00000 -0.02334 -0.00610 -0.00619 0.00062 -0.00301 -0.00850 ...
-0.01344 0.01178 -0.04951 0.00595 0.76755 0.02334 -0.00000 0.14067 -0.04040 0.00297 0.02512 -0.04966 ...
-0.00959 0.00897 -0.01720 -0.80990 -0.00532 0.00610 -0.14067 -0.00000 -0.00579 -0.01304 -0.03018 -0.04163 ...
0.01158 -0.00784 -0.01121 -0.07175 -0.00442 0.00619 0.04040 0.00579 -0.00000 0.00787 0.08766 -0.05674 ...
0.01680 -0.00675 0.00203 0.00780 0.01205 -0.00062 -0.00297 0.01304 -0.00787 -0.00000 0.09322 -0.03956 ...
-0.00013 -0.00010 -0.01711 0.05977 -0.07787 0.00301 -0.02512 0.03018 -0.08766 -0.09322 -0.00000 0.06663 ...
-0.01629 0.01195 -0.00881 -0.05393 -0.04345 0.00850 0.04966 0.04163 0.05674 0.03956 -0.06663 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component magn (z)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 -0.00002 0.01578 0.00170 -0.01567 -0.01148 -0.00083 0.01159 0.00013 -0.01190 0.00036 0.01196 ...
0.00002 0.00000 -0.01450 -0.00534 0.01833 0.01023 0.00241 -0.01236 0.00055 0.00507 -0.00035 -0.00879 ...
-0.01578 0.01450 0.00000 0.04302 1.35484 -0.00685 -0.02410 -0.71054 -0.00802 0.05207 0.00902 0.00354 ...
-0.00170 0.00534 -0.04302 -0.00000 0.02460 0.02314 0.00097 -0.01443 -0.00133 0.01604 -0.01263 0.00016 ...
0.01567 -0.01833 -1.35484 -0.02460 0.00000 0.70862 0.01329 0.00902 0.01169 -0.01068 -0.01859 -0.04820 ...
0.01148 -0.01023 0.00685 -0.02314 -0.70862 -0.00000 0.01054 -0.19121 0.00997 -0.02646 0.00645 0.01459 ...
0.00083 -0.00241 0.02410 -0.00097 -0.01329 -0.01054 -0.00000 0.00560 0.00047 -0.01127 0.00609 0.00198 ...
-0.01159 0.01236 0.71054 0.01443 -0.00902 0.19121 -0.00560 0.00000 -0.01135 -0.01042 -0.00261 0.02538 ...
-0.00013 -0.00055 0.00802 0.00133 -0.01169 -0.00997 -0.00047 0.01135 0.00000 -0.03865 0.00066 0.04203 ...
0.01190 -0.00507 -0.05207 -0.01604 0.01068 0.02646 0.01127 0.01042 0.03865 -0.00000 -0.01577 0.01592 ...
-0.00036 0.00035 -0.00902 0.01263 0.01859 -0.00645 -0.00609 0.00261 -0.00066 0.01577 0.00000 -0.01129 ...
-0.01196 0.00879 -0.00354 -0.00016 0.04820 -0.01459 -0.00198 -0.02538 -0.04203 -0.01592 0.01129 0.00000 ...
... only 12 components have been written...
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Component dens (n)
=== REAL PART:
0.99948 0.00253 0.00348 0.00038 -0.00244
0.00253 1.02084 -0.01101 -0.00634 0.00317
0.00348 -0.01101 1.00595 -0.00402 0.00426
0.00038 -0.00634 -0.00402 1.01277 0.00048
-0.00244 0.00317 0.00426 0.00048 0.98532
=== IMAGINARY PART:
-0.00000 0.00458 0.00198 0.00289 0.00159
-0.00458 0.00000 0.00319 -0.00432 -0.00033
-0.00198 -0.00319 0.00000 -0.00011 -0.00084
-0.00289 0.00432 0.00011 0.00000 0.00076
-0.00159 0.00033 0.00084 -0.00076 0.00000
Atom # 1 - L=2 ONLY - Component magn (x)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
=== IMAGINARY PART:
-0.00000 0.00015 0.00115 0.37712 -0.00273
-0.00015 -0.00000 0.66634 0.00767 0.39061
-0.00115 -0.66634 -0.00000 -0.00572 0.01086
-0.37712 -0.00767 0.00572 -0.00000 -0.00239
0.00273 -0.39061 -0.01086 0.00239 -0.00000
Atom # 1 - L=2 ONLY - Component magn (y)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
=== IMAGINARY PART:
-0.00000 -0.37806 -0.00303 -0.00507 -0.00178
0.37806 -0.00000 -0.00564 0.01571 0.00249
0.00303 0.00564 -0.00000 0.67358 0.00566
0.00507 -0.01571 -0.67358 -0.00000 0.39549
0.00178 -0.00249 -0.00566 -0.39549 -0.00000
Atom # 1 - L=2 ONLY - Component magn (z)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
=== IMAGINARY PART:
0.00000 -0.00391 0.00072 0.00374 -0.79466
0.00391 0.00000 -0.00673 -0.38374 0.00595
-0.00072 0.00673 0.00000 -0.01394 -0.00050
-0.00374 0.38374 0.01394 0.00000 0.00798
0.79466 -0.00595 0.00050 -0.00798 -0.00000
Atom # 2 - L=2 ONLY - Component dens (n)
=== REAL PART:
1.00629 0.00320 0.00470 0.00010 0.00245
0.00320 0.98427 -0.00258 0.00011 0.00405
0.00470 -0.00258 0.98271 -0.00044 0.00302
0.00010 0.00011 -0.00044 0.98200 -0.00520
0.00245 0.00405 0.00302 -0.00520 1.01673
=== IMAGINARY PART:
-0.00000 -0.00011 0.00124 0.00092 0.00143
0.00011 -0.00000 -0.00054 -0.00079 -0.00214
-0.00124 0.00054 0.00000 -0.00004 -0.00266
-0.00092 0.00079 0.00004 0.00000 -0.00015
-0.00143 0.00214 0.00266 0.00015 0.00000
Atom # 2 - L=2 ONLY - Component magn (x)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
=== IMAGINARY PART:
-0.00000 0.00545 -0.00711 0.40102 0.00042
-0.00545 0.00000 0.68263 0.00370 0.39247
0.00711 -0.68263 -0.00000 -0.00014 0.00776
-0.40102 -0.00370 0.00014 0.00000 -0.00097
-0.00042 -0.39247 -0.00776 0.00097 -0.00000
Atom # 2 - L=2 ONLY - Component magn (y)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
=== IMAGINARY PART:
-0.00000 -0.40350 0.00224 -0.00060 0.00090
0.40350 -0.00000 0.00011 0.00611 -0.00614
-0.00224 -0.00011 -0.00000 0.68483 0.01047
0.00060 -0.00611 -0.68483 -0.00000 0.39608
-0.00090 0.00614 -0.01047 -0.39608 -0.00000
Atom # 2 - L=2 ONLY - Component magn (z)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
=== IMAGINARY PART:
-0.00000 0.00201 0.00190 -0.00436 -0.76229
-0.00201 0.00000 -0.00346 -0.40129 0.00522
-0.00190 0.00346 0.00000 -0.00556 0.00649
0.00436 0.40129 0.00556 0.00000 0.00337
0.76229 -0.00522 -0.00649 -0.00337 -0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
=> On atom 1, for lpawu, local Mag. x is 0.00000000E+00
local Mag. y is 0.00000000E+00
local Mag. z is 0.00000000E+00
norm of Mag. is 0.00000000E+00
(along mag axis) occ. for majority spin is = 2.41348
(along mag axis) occ. for minority spin is = 2.41348
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.48011, -0.00000) ( 0.00122, 0.00032) ( 0.00167, 0.00130) ( 0.00018, 0.00319) ( -0.00117, -0.38096) (
( 0.00122, -0.00032) ( 0.49037, 0.00000) ( -0.00529, -0.00170) ( -0.00305, -0.18641) ( 0.00152, 0.00270) (
( 0.00167, -0.00130) ( -0.00529, 0.00170) ( 0.48321, 0.00000) ( -0.00193, -0.00675) ( 0.00205, -0.00064) (
( 0.00018, -0.00319) ( -0.00305, 0.18641) ( -0.00193, 0.00675) ( 0.48649, 0.00000) ( 0.00023, 0.00420) (
( -0.00117, 0.38096) ( 0.00152, -0.00270) ( 0.00205, 0.00064) ( 0.00023, -0.00420) ( 0.47330, 0.00000) (
Occupation matrix for component dwn-dwn
( 0.48011, -0.00000) ( 0.00122, 0.00408) ( 0.00167, 0.00061) ( 0.00018, -0.00041) ( -0.00117, 0.38249) (
( 0.00122, -0.00408) ( 0.49037, -0.00000) ( -0.00529, 0.00476) ( -0.00305, 0.18225) ( 0.00152, -0.00302) (
( 0.00167, -0.00061) ( -0.00529, -0.00476) ( 0.48321, -0.00000) ( -0.00193, 0.00664) ( 0.00205, -0.00016) (
( 0.00018, 0.00041) ( -0.00305, -0.18225) ( -0.00193, -0.00664) ( 0.48649, 0.00000) ( 0.00023, -0.00347) (
( -0.00117, -0.38249) ( 0.00152, 0.00302) ( 0.00205, 0.00016) ( 0.00023, 0.00347) ( 0.47330, 0.00000) (
Occupation matrix for component up-dwn
( 0.00000, -0.00000) ( -0.18160, 0.00007) ( -0.00145, 0.00055) ( -0.00243, 0.18115) ( -0.00086, -0.00131) (
( 0.18160, -0.00007) ( 0.00000, -0.00000) ( -0.00271, 0.32008) ( 0.00754, 0.00369) ( 0.00120, 0.18763) (
( 0.00145, -0.00055) ( 0.00271, -0.32008) ( 0.00000, -0.00000) ( 0.32356, -0.00275) ( 0.00272, 0.00522) (
( 0.00243, -0.18115) ( -0.00754, -0.00369) ( -0.32356, 0.00275) ( 0.00000, -0.00000) ( 0.18998, -0.00115) (
( 0.00086, 0.00131) ( -0.00120, -0.18763) ( -0.00272, -0.00522) ( -0.18998, 0.00115) ( 0.00000, -0.00000) (
Occupation matrix for component dwn-up
( 0.00000, -0.00000) ( 0.18160, 0.00007) ( 0.00145, 0.00055) ( 0.00243, 0.18115) ( 0.00086, -0.00131) (
( -0.18160, -0.00007) ( 0.00000, -0.00000) ( 0.00271, 0.32008) ( -0.00754, 0.00369) ( -0.00120, 0.18763) (
( -0.00145, -0.00055) ( -0.00271, -0.32008) ( 0.00000, -0.00000) ( -0.32356, -0.00275) ( -0.00272, 0.00522) (
( -0.00243, -0.18115) ( 0.00754, -0.00369) ( 0.32356, 0.00275) ( 0.00000, -0.00000) ( -0.18998, -0.00115) (
( -0.00086, 0.00131) ( 0.00120, -0.18763) ( 0.00272, -0.00522) ( 0.18998, 0.00115) ( 0.00000, -0.00000) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.85766, -0.00000) ( -0.00222, -0.00261) ( 0.00053, 0.00164) ( 0.00074, 0.00141) ( -0.00340, -0.00117) (
( -0.00222, 0.00261) ( 0.67484, 0.00000) ( -0.00016, 0.00103) ( 0.00194, 0.00305) ( -0.00025, 0.00311) (
( 0.00053, -0.00164) ( -0.00016, -0.00103) ( 0.48321, 0.00000) ( 0.00257, 0.00851) ( 0.00237, 0.00073) (
( 0.00074, -0.00141) ( 0.00194, -0.00305) ( 0.00257, -0.00851) ( 0.30202, 0.00000) ( -0.00367, -0.00127) (
( -0.00340, 0.00117) ( -0.00025, -0.00311) ( 0.00237, -0.00073) ( -0.00367, 0.00127) ( 0.09575, -0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.09422, 0.00000) ( 0.00243, 0.00311) ( 0.00102, 0.00130) ( 0.00180, -0.00055) ( -0.00340, -0.00117) (
( 0.00243, -0.00311) ( 0.30617, 0.00000) ( -0.00473, -0.00844) ( 0.00194, 0.00305) ( 0.00081, 0.00116) (
( 0.00102, -0.00130) ( -0.00473, 0.00844) ( 0.48321, -0.00000) ( -0.00200, -0.00096) ( 0.00188, 0.00107) (
( 0.00180, 0.00055) ( 0.00194, -0.00305) ( -0.00200, 0.00096) ( 0.67068, 0.00000) ( 0.00099, 0.00445) (
( -0.00340, 0.00117) ( 0.00081, -0.00116) ( 0.00188, -0.00107) ( 0.00099, -0.00445) ( 0.85919, 0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( 0.00131, -0.00086) ( -0.37018, -0.00001) ( -0.00231, -0.00472) ( 0.00095, 0.00128) ( 0.00000, 0.00000) (
( 0.00140, -0.00123) ( -0.00369, 0.00754) ( -0.45512, 0.00003) ( 0.00000, 0.00000) ( 0.00095, 0.00128) (
( 0.00153, 0.00266) ( 0.00246, -0.00386) ( 0.00000, -0.00000) ( -0.45512, 0.00003) ( 0.00231, 0.00472) (
( -0.00742, 0.00235) ( 0.00000, 0.00000) ( 0.00246, -0.00386) ( 0.00369, -0.00754) ( -0.37018, -0.00001) (
( 0.00000, 0.00000) ( -0.00742, 0.00235) ( -0.00153, -0.00266) ( 0.00140, -0.00123) ( -0.00131, 0.00086) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( 0.00131, 0.00086) ( 0.00140, 0.00123) ( 0.00153, -0.00266) ( -0.00742, -0.00235) ( 0.00000, 0.00000) (
( -0.37018, 0.00001) ( -0.00369, -0.00754) ( 0.00246, 0.00386) ( 0.00000, 0.00000) ( -0.00742, -0.00235) (
( -0.00231, 0.00472) ( -0.45512, -0.00003) ( 0.00000, -0.00000) ( 0.00246, 0.00386) ( -0.00153, 0.00266) (
( 0.00095, -0.00128) ( 0.00000, 0.00000) ( -0.45512, -0.00003) ( 0.00369, 0.00754) ( 0.00140, 0.00123) (
( 0.00000, 0.00000) ( 0.00095, -0.00128) ( 0.00231, -0.00472) ( -0.37018, 0.00001) ( -0.00131, -0.00086) (
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
( 1.044, -0.000) ( -0.000, 0.001) ( -0.000, 0.000) ( 0.001, 0.001) ( -0.000, -0.001) ( 0.002, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( -0.000, -0.001) ( -0.000, -0.000) (
( -0.000, -0.001) ( 1.044, 0.000) ( -0.001, 0.000) ( 0.000, -0.000) ( -0.000, 0.000) ( -0.000, -0.000) ( -0.003, -0.000) ( -0.001, -0.001) ( 0.000, -0.000) ( -0.001, -0.001) (
( -0.000, -0.000) ( -0.001, -0.000) ( 1.042, 0.000) ( -0.001, 0.000) ( 0.000, -0.001) ( 0.000, 0.000) ( -0.001, 0.001) ( 0.001, -0.000) ( 0.001, 0.001) ( -0.000, 0.000) (
( 0.001, -0.001) ( 0.000, 0.000) ( -0.001, -0.000) ( 1.044, 0.000) ( 0.000, -0.000) ( 0.001, -0.001) ( 0.000, 0.001) ( 0.000, -0.001) ( 0.001, 0.000) ( 0.000, -0.000) (
( -0.000, 0.001) ( -0.000, -0.000) ( 0.000, 0.001) ( 0.000, 0.000) ( 0.094, 0.000) ( 0.003, 0.003) ( 0.002, 0.002) ( 0.002, -0.002) ( -0.008, -0.003) ( 0.000, 0.000) (
( 0.002, -0.000) ( -0.000, 0.000) ( 0.000, -0.000) ( 0.001, 0.001) ( 0.003, -0.003) ( 0.120, 0.000) ( -0.007, -0.012) ( 0.003, 0.005) ( 0.001, 0.001) ( -0.008, -0.003) (
( 0.000, 0.000) ( -0.003, 0.000) ( -0.001, -0.001) ( 0.000, -0.001) ( 0.002, -0.002) ( -0.007, 0.012) ( 0.114, 0.000) ( -0.001, 0.000) ( 0.004, 0.005) ( -0.001, 0.004) (
( 0.000, -0.000) ( -0.001, 0.001) ( 0.001, 0.000) ( 0.000, 0.001) ( 0.002, 0.002) ( 0.003, -0.005) ( -0.001, -0.000) ( 0.112, 0.000) ( 0.005, 0.013) ( 0.003, 0.001) (
( -0.000, 0.001) ( 0.000, 0.000) ( 0.001, -0.001) ( 0.001, -0.000) ( -0.008, 0.003) ( 0.001, -0.001) ( 0.004, -0.005) ( 0.005, -0.013) ( 0.117, 0.000) ( -0.004, -0.002) (
( -0.000, 0.000) ( -0.001, 0.001) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.008, 0.003) ( -0.001, -0.004) ( 0.003, -0.001) ( -0.004, 0.002) ( 0.096, -0.000) (
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
=> On atom 2, for lpawu, local Mag. x is 0.00000000E+00
local Mag. y is 0.00000000E+00
local Mag. z is 0.00000000E+00
norm of Mag. is 0.00000000E+00
(along mag axis) occ. for majority spin is = 2.38833
(along mag axis) occ. for minority spin is = 2.38833
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.48338, -0.00000) ( 0.00154, 0.00092) ( 0.00226, 0.00151) ( 0.00005, -0.00165) ( 0.00118, -0.36548) (
( 0.00154, -0.00092) ( 0.47280, -0.00000) ( -0.00124, -0.00192) ( 0.00005, -0.19314) ( 0.00194, 0.00148) (
( 0.00226, -0.00151) ( -0.00124, 0.00192) ( 0.47205, 0.00000) ( -0.00021, -0.00269) ( 0.00145, 0.00184) (
( 0.00005, 0.00165) ( 0.00005, 0.19314) ( -0.00021, 0.00269) ( 0.47171, 0.00000) ( -0.00250, 0.00155) (
( 0.00118, 0.36548) ( 0.00194, -0.00148) ( 0.00145, -0.00184) ( -0.00250, -0.00155) ( 0.48839, 0.00000) (
Occupation matrix for component dwn-dwn
( 0.48338, 0.00000) ( 0.00154, -0.00102) ( 0.00226, -0.00032) ( 0.00005, 0.00254) ( 0.00118, 0.36686) (
( 0.00154, 0.00102) ( 0.47280, -0.00000) ( -0.00124, 0.00140) ( 0.00005, 0.19238) ( 0.00194, -0.00353) (
( 0.00226, 0.00032) ( -0.00124, -0.00140) ( 0.47205, 0.00000) ( -0.00021, 0.00265) ( 0.00145, -0.00440) (
( 0.00005, -0.00254) ( 0.00005, -0.19238) ( -0.00021, -0.00265) ( 0.47171, -0.00000) ( -0.00250, -0.00169) (
( 0.00118, -0.36686) ( 0.00194, 0.00353) ( 0.00145, 0.00440) ( -0.00250, 0.00169) ( 0.48839, 0.00000) (
Occupation matrix for component up-dwn
( 0.00000, -0.00000) ( -0.19382, 0.00262) ( 0.00107, -0.00341) ( -0.00029, 0.19263) ( 0.00043, 0.00020) (
( 0.19382, -0.00262) ( 0.00000, 0.00000) ( 0.00005, 0.32791) ( 0.00293, 0.00178) ( -0.00295, 0.18853) (
( -0.00107, 0.00341) ( -0.00005, -0.32791) ( 0.00000, -0.00000) ( 0.32896, -0.00007) ( 0.00503, 0.00373) (
( 0.00029, -0.19263) ( -0.00293, -0.00178) ( -0.32896, 0.00007) ( 0.00000, 0.00000) ( 0.19026, -0.00046) (
( -0.00043, -0.00020) ( 0.00295, -0.18853) ( -0.00503, -0.00373) ( -0.19026, 0.00046) ( 0.00000, -0.00000) (
Occupation matrix for component dwn-up
( 0.00000, -0.00000) ( 0.19382, 0.00262) ( -0.00107, -0.00341) ( 0.00029, 0.19263) ( -0.00043, 0.00020) (
( -0.19382, -0.00262) ( 0.00000, 0.00000) ( -0.00005, 0.32791) ( -0.00293, 0.00178) ( 0.00295, 0.18853) (
( 0.00107, 0.00341) ( 0.00005, -0.32791) ( 0.00000, -0.00000) ( -0.32896, -0.00007) ( -0.00503, 0.00373) (
( -0.00029, -0.19263) ( 0.00293, -0.00178) ( 0.32896, 0.00007) ( 0.00000, 0.00000) ( -0.19026, -0.00046) (
( 0.00043, -0.00020) ( -0.00295, -0.18853) ( 0.00503, -0.00373) ( 0.19026, 0.00046) ( 0.00000, -0.00000) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.85137, -0.00000) ( -0.00039, -0.00126) ( -0.00004, 0.00029) ( 0.00045, 0.00023) ( 0.00251, 0.00118) (
( -0.00039, 0.00126) ( 0.66540, 0.00000) ( 0.00121, 0.00102) ( 0.00054, -0.00005) ( -0.00358, 0.00223) (
( -0.00004, -0.00029) ( 0.00121, -0.00102) ( 0.47205, 0.00000) ( 0.00151, 0.00278) ( 0.00209, 0.00290) (
( 0.00045, -0.00023) ( 0.00054, 0.00005) ( 0.00151, -0.00278) ( 0.27911, 0.00000) ( 0.00057, 0.00063) (
( 0.00251, -0.00118) ( -0.00358, -0.00223) ( 0.00209, -0.00290) ( 0.00057, -0.00063) ( 0.12040, -0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.11903, 0.00000) ( 0.00002, -0.00061) ( 0.00125, 0.00471) ( 0.00505, -0.00235) ( 0.00251, 0.00118) (
( 0.00002, 0.00061) ( 0.27987, -0.00000) ( -0.00114, -0.00275) ( 0.00054, -0.00005) ( 0.00102, -0.00036) (
( 0.00125, -0.00471) ( -0.00114, 0.00275) ( 0.47205, 0.00000) ( -0.00084, -0.00100) ( 0.00080, -0.00151) (
( 0.00505, 0.00235) ( 0.00054, 0.00005) ( -0.00084, 0.00100) ( 0.66464, -0.00000) ( 0.00098, 0.00129) (
( 0.00251, -0.00118) ( 0.00102, 0.00036) ( 0.00080, 0.00151) ( 0.00098, -0.00129) ( 0.85274, 0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( -0.00020, 0.00043) ( -0.38262, -0.00008) ( -0.00114, -0.00187) ( 0.00027, -0.00025) ( 0.00000, -0.00000) (
( 0.00146, -0.00316) ( -0.00178, 0.00293) ( -0.46448, 0.00009) ( 0.00000, -0.00000) ( 0.00027, -0.00025) (
( 0.00597, 0.00339) ( 0.00075, -0.00001) ( 0.00000, -0.00000) ( -0.46448, 0.00009) ( 0.00114, 0.00187) (
( 0.00383, -0.00241) ( 0.00000, -0.00000) ( 0.00075, -0.00001) ( 0.00178, -0.00293) ( -0.38262, -0.00008) (
( 0.00000, -0.00000) ( 0.00383, -0.00241) ( -0.00597, -0.00339) ( 0.00146, -0.00316) ( 0.00020, -0.00043) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( -0.00020, -0.00043) ( 0.00146, 0.00316) ( 0.00597, -0.00339) ( 0.00383, 0.00241) ( 0.00000, -0.00000) (
( -0.38262, 0.00008) ( -0.00178, -0.00293) ( 0.00075, 0.00001) ( 0.00000, -0.00000) ( 0.00383, 0.00241) (
( -0.00114, 0.00187) ( -0.46448, -0.00009) ( 0.00000, -0.00000) ( 0.00075, 0.00001) ( -0.00597, 0.00339) (
( 0.00027, 0.00025) ( 0.00000, -0.00000) ( -0.46448, -0.00009) ( 0.00178, 0.00293) ( 0.00146, 0.00316) (
( 0.00000, -0.00000) ( 0.00027, 0.00025) ( 0.00114, -0.00187) ( -0.38262, 0.00008) ( 0.00020, 0.00043) (
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
( 1.043, -0.000) ( 0.001, 0.000) ( -0.000, 0.000) ( 0.001, -0.000) ( 0.000, -0.000) ( 0.001, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( -0.000, -0.000) ( -0.001, 0.000) (
( 0.001, -0.000) ( 1.043, 0.000) ( 0.000, 0.000) ( 0.000, -0.001) ( -0.000, -0.001) ( 0.000, -0.000) ( -0.002, -0.000) ( -0.001, -0.001) ( 0.000, -0.000) ( -0.001, 0.000) (
( -0.000, -0.000) ( 0.000, -0.000) ( 1.043, -0.000) ( -0.000, -0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( -0.001, 0.001) ( 0.001, -0.000) ( 0.000, 0.000) ( -0.000, 0.001) (
( 0.001, 0.000) ( 0.000, 0.001) ( -0.000, 0.000) ( 1.044, 0.000) ( 0.001, 0.000) ( 0.001, 0.000) ( 0.000, 0.001) ( 0.000, -0.000) ( -0.000, 0.000) ( -0.000, 0.000) (
( 0.000, 0.000) ( -0.000, 0.001) ( 0.000, 0.000) ( 0.001, -0.000) ( 0.119, 0.000) ( -0.000, -0.001) ( 0.002, 0.006) ( 0.008, -0.004) ( 0.005, 0.003) ( 0.000, -0.000) (
( 0.001, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.001, -0.000) ( -0.000, 0.001) ( 0.088, -0.000) ( -0.002, -0.005) ( 0.001, 0.000) ( 0.001, -0.000) ( 0.005, 0.003) (
( 0.000, -0.000) ( -0.002, 0.000) ( -0.001, -0.001) ( 0.000, -0.001) ( 0.002, -0.006) ( -0.002, 0.005) ( 0.094, 0.000) ( 0.000, 0.000) ( 0.001, -0.001) ( -0.007, 0.004) (
( 0.000, 0.000) ( -0.001, 0.001) ( 0.001, 0.000) ( 0.000, 0.000) ( 0.008, 0.004) ( 0.001, -0.000) ( 0.000, -0.000) ( 0.094, 0.000) ( 0.003, 0.005) ( 0.003, 0.004) (
( -0.000, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( -0.000, -0.000) ( 0.005, -0.003) ( 0.001, 0.000) ( 0.001, 0.001) ( 0.003, -0.005) ( 0.088, 0.000) ( 0.001, 0.001) (
( -0.001, -0.000) ( -0.001, -0.000) ( -0.000, -0.001) ( -0.000, -0.000) ( 0.000, -0.000) ( 0.005, -0.003) ( -0.007, -0.004) ( 0.003, -0.004) ( 0.001, -0.001) ( 0.120, -0.000) (
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.853E-04; max= 77.108E-03
reduced coordinates (array xred) for 4 atoms
-0.000000000000 0.000000000000 0.100000000000
-0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.250000000000
0.500000000000 0.500000000000 0.750000000000
rms dE/dt= 3.8368E+00; max dE/dt= 1.0686E+01; dE/dt below (all hartree)
1 2.438083365463 2.454219812921 10.686382822430
2 -1.088082896260 -1.064474297506 -5.478898044624
3 -1.144324377307 -1.183468057413 -3.628636524229
4 -0.163522800456 -0.170221708332 -1.487765790729
cartesian coordinates (angstrom) at end:
1 0.41910834920328 0.41910834920328 -0.00000000000000
2 2.09554174601640 2.09554174601640 -0.00000000000000
3 2.09554174601640 2.09554174601640 2.09554174601640
4 4.19108349203280 4.19108349203280 2.09554174601640
cartesian forces (hartree/bohr) at end:
1 -0.67543774447712 -0.67097793818929 0.05796151328944
2 0.34415421035000 0.35050092353084 -0.07307132274301
3 0.23526803846381 0.22576821657924 0.06586377841250
4 0.09601549566331 0.09470879807921 -0.05075396895894
frms,max,avg= 3.2759790E-01 6.7543774E-01 -1.245E-03 -1.630E-03 -1.031E-03 h/b
cartesian forces (eV/Angstrom) at end:
1 -34.73240237891611 -34.50306993815847 2.98050059908673
2 17.69711955248783 18.02348063873601 -3.75747817563055
3 12.09796794099699 11.60946749973360 3.38685137560647
4 4.93731488543128 4.87012179968887 -2.60987379906266
frms,max,avg= 1.6845760E+01 3.4732402E+01 -6.402E-02 -8.382E-02 -5.303E-02 e/A
length scales= 7.920000000000 7.920000000000 7.920000000000 bohr
= 4.191083492033 4.191083492033 4.191083492033 angstroms
Fermi (or HOMO) energy (hartree) = 0.85106 Average Vxc (hartree)= -0.57625
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 50, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-62.20198 -62.19988 -61.93272 -61.93052 -9.03915 -9.03654 -8.99036 -8.98528
-8.95688 -8.95499 -8.91148 -8.91112 -7.13765 -7.13745 -7.12420 -7.12403
-0.84053 -0.83645 -0.68356 -0.68067 -0.49222 -0.49170 -0.22680 -0.22335
-0.08971 -0.08451 0.04405 0.04652 0.13730 0.13916 0.19197 0.20157
0.25025 0.25416 0.35509 0.35713 0.37516 0.38985 0.49349 0.52237
0.67535 0.68104 0.71421 0.72600 0.74902 0.76733 0.78884 0.79711
0.84525 0.88506
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.70812 0.00067
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 : 6.96059648429394E+01
hartree : 3.31800203548032E+01
xc : -2.81104587924470E+01
Ewald energy : -2.29529573731543E+02
psp_core : 2.14477051759375E+01
local_psp : -1.19766048603316E+02
spherical_terms : -3.41841010029173E+02
internal : -5.95013400782799E+02
'-kT*entropy' : -4.27482182765060E-03
total_energy : -5.95017675604627E+02
total_energy_eV : -1.61912543743625E+04
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -3.44310429929846E+02
Ewald energy : -2.29529573731543E+02
psp_core : 2.14477051759375E+01
xc_dc : -2.44274600178060E+01
spherical_terms : -1.94349752707074E+01
internal : -5.96254733773965E+02
'-kT*entropy' : -4.27482182765060E-03
total_energy_dc : -5.96259008595793E+02
total_energy_dc_eV : -1.62250327628832E+04
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.29649138E-01 sigma(3 2)= -3.16723012E-03
sigma(2 2)= 4.29715175E-01 sigma(3 1)= -3.17265977E-03
sigma(3 3)= 4.39962593E-01 sigma(2 1)= -3.66992489E-04
-Cartesian components of stress tensor (GPa) [Pressure= -1.2743E+04 GPa]
- sigma(1 1)= 1.26407119E+04 sigma(3 2)= -9.31831115E+01
- sigma(2 2)= 1.26426548E+04 sigma(3 1)= -9.33428573E+01
- sigma(3 3)= 1.29441442E+04 sigma(2 1)= -1.07972900E+01
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.9200000000E+00 7.9200000000E+00 7.9200000000E+00 Bohr
amu 5.86900000E+01 1.59994000E+01
chksymbreak 0
diemix 5.00000000E-01
ecut 8.00000000E+00 Hartree
etotal1 -5.9625900860E+02
etotal2 -5.9625900860E+02
fcart1 -6.7543774600E-01 -6.7097793841E-01 5.7961514348E-02
3.4415421125E-01 3.5050092364E-01 -7.3071323376E-02
2.3526803894E-01 2.2576821680E-01 6.5863778016E-02
9.6015495814E-02 9.4708797969E-02 -5.0753968988E-02
fcart2 -6.7543774448E-01 -6.7097793819E-01 5.7961513289E-02
3.4415421035E-01 3.5050092353E-01 -7.3071322743E-02
2.3526803846E-01 2.2576821658E-01 6.5863778413E-02
9.6015495663E-02 9.4708798079E-02 -5.0753968959E-02
- fftalg 512
ixc 7
jdtset 1 2
jpawu 3.50000000E-02 0.00000000E+00 Hartree
kpt 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
kptopt 4
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.12005714E+01
lpawu 2 -1
P mkmem 8
natom 4
nband 50
ndtset 2
ngfft 16 16 30
ngfftdg 16 16 32
nkpt 8
nspinor 2
nstep 6
nsym 1
ntypat 2
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.708122 0.000674
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.999715 0.564060
0.089053 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.999402 0.315722
0.048900 0.000005
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.999967
0.156015 0.002159
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.999779
0.224054 0.000030
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.999729 0.496285
0.011311 0.000013
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.995074 0.647675
0.000477 0.000007
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.669355 0.072419
occopt 7
optforces 1
pawcpxocc 2
pawecutdg 1.00000000E+01 Hartree
pawprtvol 3
pawspnorb 1
prtden 0
prteig 0
prtwf 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
1.0000000000E+00 1.0000000000E+00 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 1
spnorbscl 1.0000000000E+03
strten1 4.2964913830E-01 4.2971517477E-01 4.3996259261E-01
-3.1672301124E-03 -3.1726597633E-03 -3.6699249129E-04
strten2 4.2964913829E-01 4.2971517476E-01 4.3996259259E-01
-3.1672301163E-03 -3.1726597682E-03 -3.6699248943E-04
tolvrs 1.00000000E-07
tsmear 1.50000000E-02 Hartree
typat 1 1 2 2
upawu 3.00000000E-01 0.00000000E+00 Hartree
usepawu1 1
usepawu2 -1
useylm 1
wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
xangst 4.1910834920E-01 4.1910834920E-01 -7.4269235192E-34
2.0955417460E+00 2.0955417460E+00 -2.0880793867E-33
2.0955417460E+00 2.0955417460E+00 2.0955417460E+00
4.1910834920E+00 4.1910834920E+00 2.0955417460E+00
xcart 7.9200000000E-01 7.9200000000E-01 -1.4034851461E-33
3.9600000000E+00 3.9600000000E+00 -3.9458981845E-33
3.9600000000E+00 3.9600000000E+00 3.9600000000E+00
7.9200000000E+00 7.9200000000E+00 3.9600000000E+00
xred -5.5982154939E-18 5.5982154939E-18 1.0000000000E-01
-2.7710718120E-17 2.7710718120E-17 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 2.5000000000E-01
5.0000000000E-01 5.0000000000E-01 7.5000000000E-01
znucl 28.00000 8.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Gamma and beta cerium: DFT+U calculations of ground-state parameters.
- B. Amadon, F. Jollet and M. Torrent, Phys. Rev. B 77, 155104 (2008).
- Comment: DFT+U calculations, usepawu/=0. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008a
-
- [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [3] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [4] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 13.8 wall= 13.8
================================================================================
Calculation completed.
.Delivered 13 WARNINGs and 13 COMMENTs to log file.
+Overall time at end (sec) : cpu= 13.8 wall= 13.8
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